#Hydration free energy datbase v0.52, 6/11/17.
#Semicolon-delimited text file with fields in the following format:
# compound id (and file prefix); SMILES; iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem); experimental value (kcal/mol); experimental uncertainty (kcal/mol); Mobley group calculated value (GAFF) (kcal/mol); calculated uncertainty (kcal/mol); experimental reference (original or paper this value was taken from); calculated reference; text notes.
mobley_1017962; CCCCCC(=O)OC; methyl hexanoate; -2.49; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1019269; CCCCO; butan-1-ol; -4.72; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1034539; c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene; -3.04; 0.10; -1.08; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1036761; C1CCC(CC1)N; cyclohexanamine; -4.59; 0.60; -3.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1046331; c1ccc(cc1)OC=O; phenyl formate; -3.82; 0.60; -5.44; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1075836; CCC(=O)OC; methyl propanoate; -2.93; 0.60; -3.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1079207; c1cc(cc(c1)Cl)Cl; 1,3-dichlorobenzene; -0.98; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1107178; CCI; iodoethane; -0.74; 0.60; -0.61; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1139153; CC(C)CC(C)(C)C; 2,2,4-trimethylpentane; 2.89; 0.60; 2.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1144156; CCOCC; ethoxyethane; -1.59; 0.60; -0.62; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1160109; C[C@@H]1CC[C@H](CC1=O)C(=C)C; (2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone; -3.75; 0.21; -3.34; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1178614; c1ccc(c(c1)O)Cl; 2-chlorophenol; -4.55; 0.60; -3.32; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1189457; CSc1ccccc1; methylsulfanylbenzene; -2.73; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1199854; CCCI; 1-iodopropane; -0.53; 0.60; -0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1231151; CC(C)Cl; 2-chloropropane; -0.25; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1235151; CCCCC[N+](=O)[O-]; 1-nitropentane; -2.82; 0.60; -1.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1244778; C1CCCC(CC1)O; cycloheptanol; -5.48; 0.60; -4.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1261349; CC(C)(C)C; neopentane; 2.51; 0.60; 2.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1278715; C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl; hexachloroethane; -0.64; 0.10; 0.89; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_129464; CCCCOCCCC; 1-butoxybutane; -0.83; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1323538; CCOP(=O)(OCC)OCC; triethylphosphate; -7.50; 0.20; -10.25; 0.04; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_1328465; C(C(Cl)Cl)Cl; 1,1,2-trichloroethane; -1.99; 0.60; -0.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1328936; COC(=O)c1ccc(cc1)[N+](=O)[O-]; methyl 4-nitrobenzoate; -6.88; 0.60; -6.59; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1352110; CCCCN(CC)C(=O)SCCC; pebulate; -3.64; 1.93; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1363784; Cc1cc(cnc1)C; 3,5-dimethylpyridine; -4.84; 0.60; -2.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1396156; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O; pentachloronitrobenzene; -5.22; 0.25; -1.28; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1417007; C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl; captan; -9.01; 1.93; -8.72; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_1424265; Cc1cccc(c1)C; m-xylene; -0.83; 0.60; -0.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1449384; Cc1ccc(cc1)C(C)C; 1-isopropyl-4-methyl-benzene; -0.68; 0.60; -0.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1469079; c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl; 2,3-dichlorodibenzo-p-dioxin; -3.56; 1.00; -3.59; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1502181; CCCCCCCC(=O)C; nonan-2-one; -2.49; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1520842; Cc1ccncc1; 4-methylpyridine; -4.93; 0.60; -3.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1527293; C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O; flurbiprofen; -8.42; 0.16; -13.95; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_1563176; CCCCS; butane-1-thiol; -0.99; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1571523; Cc1cccc(c1C)O; 2,3-dimethylphenol; -6.16; 0.60; -5.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1592519; CCCCCC(=O)OCC; ethyl hexanoate; -2.23; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1615431; CC(C)OC(C)C; 2-isopropoxypropane; -0.53; 0.60; -0.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1636752; CO; methanol; -5.10; 0.60; -3.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1650157; CC(C)(C)O; 2-methylpropan-2-ol; -4.47; 0.60; -3.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1659169; C1COCCN1; morpholine; -7.17; 0.60; -6.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1662128; CCC=C; but-1-ene; 1.38; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1674094; CCCCC#C; hex-1-yne; 0.29; 0.60; 0.55; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1708457; CS(=O)(=O)C; methylsulfonylmethane; -10.08; 0.60; -10.56; 0.03; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1717215; COC=O; methyl formate; -2.78; 0.60; -4.03; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1722522; CCCC(=O)OCC; ethyl butanoate; -2.49; 0.60; -3.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1723043; C1(C(C(C1(F)F)(F)F)(F)F)(F)F; octafluorocyclobutane; 3.43; 0.03; 3.08; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1728386; c1ccc(cc1)C(=O)N; benzamide; -11.00; 0.20; -10.41; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_172879; c1ccc2c(c1)Oc3ccccc3O2; dibenzo-p-dioxin; -3.15; 0.10; -4.90; 0.02; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1733799; c1cc(ccc1O)Br; 4-bromophenol; -5.85; 0.83; -5.83; 0.03; 10.1039/J29710000533 and 10.1007/BF00646936; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.  
mobley_1735893; CCCCCC(=O)O; hexanoic acid; -6.21; 0.60; -7.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1743409; CCOC(=O)CCC(=O)OCC; diethyl butanedioate; -5.71; 0.60; -8.68; 0.05; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1755375; Cc1cccc(c1O)C; 2,6-dimethylphenol; -5.26; 0.60; -4.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1760914; Cc1ccccc1Cl; 1-chloro-2-methyl-benzene; -1.14; 0.60; -0.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1770205; COP(=S)(OC)SCn1c(=O)c2ccccc2nn1; 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one; -10.03; 1.37; -14.11; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization.  
mobley_1781152; CC(C)(C)C(=O)OC; methyl 2,2-dimethylpropanoate; -2.40; 0.60; -3.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1792062; C(CBr)Br; 1,2-dibromoethane; -2.33; 0.60; -1.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1800170; CCS; ethanethiol; -1.14; 0.60; -0.40; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1803862; CCC(C)C; isopentane; 2.38; 0.60; 2.59; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1821184; Cc1c[nH]c2c1cccc2; 3-methyl-1H-indole; -5.88; 0.60; -8.16; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1827204; CCCCCC=O; hexanal; -2.81; 0.60; -2.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1838110; C(C(F)(Cl)Cl)(F)(F)Cl; 1,1,2-trichloro-1,2,2-trifluoro-ethane; 1.77; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1849020; CCOP(=S)(OCC)SCSc1ccc(cc1)Cl; 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane; -6.50; 0.83; -7.02; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization.  
mobley_1855337; c1c(cc(c(c1Cl)Cl)Cl)Cl; 1,2,3,5-tetrachlorobenzene; -1.62; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1857976; C(CCl)Cl; 1,2-dichloroethane; -1.79; 0.60; -0.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1858644; c1ccc(cc1)CCO; 2-phenylethanol; -6.79; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_186894; CCCS; propanethiol; -1.10; 0.20; -0.18; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_1873346; Cc1ccccc1; toluene; -0.90; 0.20; -0.79; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_1875719; CCC(=O)CC; pentan-3-one; -3.41; 0.20; -3.05; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_1881249; CCCC(=O)C; pentan-2-one; -3.52; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1893815; C(C(Cl)(Cl)Cl)Cl; 1,1,1,2-tetrachloroethane; -1.43; 0.10; -0.09; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1893937; CCCCCCCl; 1-chlorohexane; 0.00; 0.60; 1.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1896013; C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O; (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol; -20.52; 0.27; -14.15; 0.08; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization.  
mobley_1899443; CCCC(=C)C; 2-methylpent-1-ene; 1.47; 0.60; 2.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1903702; CC[C@H](C)O; butan-2-ol; -4.62; 0.60; -3.15; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_1905088; c1ccc(cc1)CBr; benzyl bromide; -2.38; 0.20; -1.85; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_1922649; COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]; methylparathion; -7.19; 0.10; -10.47; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from methyparathion to methylparathion for better handling/standardization.  
mobley_1923244; CCCC; n-butane; 2.10; 0.20; 2.59; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_1929982; S; hydrogen sulfide; -0.70; 0.60; -1.14; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_194273; CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br; bromacil; -9.73; 1.93; -14.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_1944394; CN(C)CCOC(c1ccccc1)c2ccccc2; [2-benzhydryloxyethyl]-dimethyl-amine; -9.34; 0.62; -7.87; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1952272; C[N+](=O)[O-]; nitromethane; -4.02; 0.60; -2.08; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1963873; CC(=O)NC; N-methylacetamide; -10.00; 0.60; -8.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1967551; CC=O; acetaldehyde; -3.50; 0.60; -3.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_197466; CC(=O)C1CC1; 1-cyclopropylethanone; -4.61; 0.60; -3.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1976156; CCCCCCCCC=O; nonanal; -2.07; 0.60; -2.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1977493; CCCCl; 1-chloropropane; -0.33; 0.60; 0.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_1987439; Cc1cc(cc(c1)C)C; mesitylene; -0.90; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2005792; c1ccc(cc1)c2ccccc2; biphenyl; -2.70; 0.20; -3.14; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  Changed IUPAC name from biphenyle to biphenyl for better handling/standardization.  
mobley_2008055; CC; ethane; 1.83; 0.60; 2.46; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2023925; [C@@H](C(F)(F)F)(OC(F)F)Cl; 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane; 0.10; 0.60; -1.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_2043882; CC(=O)C1CCCCC1; 1-cyclohexylethanone; -3.90; 0.60; -4.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2049967; CCSC; methylsulfanylethane; -1.50; 0.20; 0.39; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization.  
mobley_20524; c1ccc(cc1)O; phenol; -6.60; 0.20; -5.71; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_2068538; CCC; propane; 2.00; 0.20; 2.50; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_2078467; C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O; ibuprofen; -7.00; 0.64; -10.86; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2099370; C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O; ketoprofen; -10.78; 0.18; -17.24; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_210639; CC(C)I; 2-iodopropane; -0.46; 0.60; -0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2123854; c1cc(ccc1C#N)O; 4-hydroxybenzonitrile; -10.17; 0.60; -8.39; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2126135; CCc1ccccc1O; 2-ethylphenol; -5.66; 0.10; -4.77; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2143011; CC(C)C=C; 3-methylbut-1-ene; 1.83; 0.60; 2.45; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2146331; C=O; formaldehyde; -2.75; 0.60; -3.15; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.  
mobley_2178600; CCCCCCl; 1-chloro-pentane; -0.10; 0.20; 1.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_2183616; CC[C@H](C)c1ccccc1; sec-butylbenzene; -0.45; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_2197088; CCCCCCCCCC; decane; 3.16; 0.60; 3.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2198613; CCCl; chloroethane; -0.63; 0.60; 0.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2213823; CCC(C)CC; 3-methylpentane; 2.51; 0.60; 2.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2245668; CC(C)CO; 2-methylpropan-1-ol; -4.50; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2261979; c1cc2cccc3c2c(c1)CC3; acenaphthene; -3.15; 0.60; -4.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2269032; C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O; naproxen; -10.21; 0.18; -12.20; 0.05; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2279874; COC(OC)OC; trimethoxymethane; -4.42; 0.60; -4.62; 0.03; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2294995; CCOC=O; ethyl formate; -2.56; 0.60; -3.87; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2295058; COC(=O)c1ccc(cc1)O; methyl paraben; -9.51; 0.26; -9.79; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2310185; CCO; ethanol; -5.00; 0.60; -3.39; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2316618; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO; 1-(2-hydroxyethylamino)-9,10-anthraquinone; -14.21; 1.10; -13.60; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2328633; CCCCCC1CCCC1; pentylcyclopentane; 2.55; 0.60; 2.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2341732; CCCCC(=O)OC; methyl pentanoate; -2.56; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2354112; CCc1cccc(c1)O; 3-ethylphenol; -6.25; 0.60; -5.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2364370; CCCCOC(=O)C; butyl acetate; -2.64; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2371092; Cc1ccncc1C; 3,4-dimethylpyridine; -5.22; 0.60; -3.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2390199; CCCC(=O)CCC; heptan-4-one; -2.92; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2402487; CCOC(=O)CC(=O)OCC; diethyl propanedioate; -6.00; 0.60; -6.72; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2410897; CCN; ethanamine; -4.50; 0.60; -3.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2422586; CCCOC; 1-methoxypropane; -1.66; 0.60; -0.60; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_242480; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N; 1,4-diamino-9,10-anthracenedione; -11.85; 0.35; -15.25; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2451097; c1ccc(cc1)C#N; benzonitrile; -4.10; 0.60; -3.24; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2457863; COc1cccc(c1)O; 3-methoxyphenol; -7.66; 0.60; -6.97; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2481002; C([N+](=O)[O-])(Cl)(Cl)Cl; trichloro(nitro)methane; -1.45; 0.10; -0.38; 0.02; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization.  
mobley_2484519; c1ccc(cc1)CCl; benzyl chloride; -1.93; 0.20; -1.74; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_2487143; CCCCC(=O)C; hexan-2-one; -3.28; 0.60; -3.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2489709; c1ccc(c(c1)Cl)Cl; 1,2-dichlorobenzene; -1.36; 0.60; -0.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2492140; C(C(Cl)(Cl)Cl)(Cl)Cl; 1,1,1,2,2-pentachloroethane; -1.23; 0.10; 0.06; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2493732; C=C(Cl)Cl; 1,1-dichloroethylene; 0.25; 0.60; 1.11; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2501588; CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; profluralin; -2.45; 1.37; -1.96; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2517158; CCCCCCCBr; 1-bromoheptane; 0.34; 0.60; 1.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2518989; CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O; dialifor; -5.74; 1.93; -16.52; 0.07; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_2523689; c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl; 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one; -16.43; 1.93; -16.04; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization.  
mobley_252413; CCCC(C)(C)C; 2,2-dimethylpentane; 2.88; 0.60; 2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2577969; c1cc2ccc3cccc4c3c2c(c1)cc4; pyrene; -4.52; 0.60; -6.79; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2607611; CCCCCCOC(=O)C; hexyl acetate; -2.26; 0.60; -2.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2609604; CCC(C)(C)CC; 3,3-dimethylpentane; 2.56; 0.60; 2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2613240; COc1ccccc1OC; 1,2-dimethoxybenzene; -5.33; 0.10; -4.05; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2636578; C(CO[N+](=O)[O-])CO[N+](=O)[O-]; 3-nitrooxypropyl nitrate; -4.80; 0.39; -5.32; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  IUPAC name and SMILES standardized in v0.2 to match PubChem.  
mobley_2659552; Cc1ccc(cc1)C(=O)N(C)C; N,N-4-trimethylbenzamide; -9.76; 0.20; -8.08; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_2661134; c1cc(cc(c1)O)C#N; 3-hydroxybenzonitrile; -9.65; 0.60; -7.74; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2681549; c1c(cc(cc1Cl)Cl)Cl; 1,3,5-trichlorobenzene; -0.78; 0.60; 0.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2689721; C1CCCCC1; cyclohexane; 1.23; 0.60; 1.50; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2693089; CC(C)Cc1cnccn1; 2-isobutylpyrazine; -5.04; 0.60; -5.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2725215; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]; nitralin; -7.98; 1.93; -11.25; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2725802; CC(=O)N1CCCC1; 1-pyrrolidin-1-ylethanone; -9.80; 0.60; -7.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2727678; c1c(c(=O)[nH]c(=O)[nH]1)I; 5-iodouracil; -18.72; 0.64; -17.74; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2751110; c1cc(ccc1[N+](=O)[O-])O; 4-nitrophenol; -10.64; 0.60; -8.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2763835; CCOc1ccccc1; ethoxybenzene; -2.22; 0.60; -2.25; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2771569; CN1CCNCC1; 1-methylpiperazine; -7.77; 0.60; -8.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2782339; c1ccc2c(c1)C(=O)NC2=O; phthalimide; -9.61; 0.50; -11.82; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2784376; C1CC1; cyclopropane; 0.75; 0.60; 2.48; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2789243; c1cc(cnc1)Cl; 3-chloropyridine; -4.01; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2792521; CCC/C=C/C=O; (2E)-hex-2-enal; -3.68; 0.60; -3.12; 0.03; 10.1021/jf60178a004 and 10.1016/S1387-3806(02)00927-2; 10.1021/acs.jced.7b00104; Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field.  
mobley_2802855; CCCCBr; 1-bromobutane; -0.40; 0.60; 0.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_282648; c1ccc2ccccc2c1; naphthalene; -2.40; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2837389; c1cc[nH]c1; pyrrole; -4.78; 0.60; -4.01; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2844990; c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl; 1,2,3,7-tetrachlorodibenzo-p-dioxin; -3.84; 1.00; -2.66; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2845466; c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl; 2,3,7,8-tetrachlorodibenzo-p-dioxin; -3.37; 1.00; -2.54; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2850833; c1ccc(c(c1)C=O)O; 2-hydroxybenzaldehyde; -4.68; 0.10; -8.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2859600; C=Cc1ccccc1; styrene; -1.24; 0.60; -1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2864987; CCC[C@@H](C)O; pentan-2-ol; -4.39; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_2881590; CC(C)CO[N+](=O)[O-]; isobutyl nitrate; -1.88; 0.10; -1.83; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2913224; CC(=O)Oc1ccccc1C(=O)O; acetylsalicylic acid; -9.94; 0.18; -9.40; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2923700; CCc1ccc(cc1)O; 4-ethylphenol; -6.13; 0.60; -5.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2925352; Cc1ccc(cc1)O; p-cresol; -6.13; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2929847; CC(C)CC(=O)O; 3-methylbutanoic acid; -6.09; 0.60; -8.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2958326; CCCNCCC; N-propylpropan-1-amine; -3.65; 0.60; -2.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2960202; c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7,8-hexachlorodibenzo-p-dioxin; -3.71; 1.00; -1.88; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_296847; c1ccncc1; pyridine; -4.69; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2972345; c1ccc2c(c1)Cc3ccccc3C2; 9,10-dihydroanthracene; -3.78; 0.10; -4.30; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2972906; c1ccsc1; thiophene; -1.40; 0.20; -0.36; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_299266; CC(=C)C; 2-methylprop-1-ene; 1.16; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_2996632; C(Cl)(Cl)Cl; chloroform; -1.08; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3006808; C(C(F)(F)F)O; 2,2,2-trifluoroethanol; -4.31; 0.60; -3.81; 0.02; 10.1039/F19736901577; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_303222; CC=C; prop-1-ene; 1.32; 0.60; 2.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3034976; CC(=O)O; acetic acid; -6.69; 0.60; -7.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3040612; CCc1ccccc1C; 1-ethyl-2-methylbenzene; -0.85; 0.10; -0.76; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3047364; CCNc1nc(nc(n1)SC)NC(C)C; 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine; -7.65; 0.45; -10.55; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization.  
mobley_3053621; c1ccccc1; benzene; -0.90; 0.20; -0.81; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_3060426; CC(C)CCC(C)(C)C; 2,2,5-trimethylhexane; 2.93; 0.60; 2.97; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3083321; COCOC; dimethoxymethane; -2.93; 0.20; -3.22; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_3105103; Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl; terbacil; -11.14; 1.93; -13.77; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_313406; CCCO; propan-1-ol; -4.85; 0.60; -3.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3144334; Cc1ccc(c(c1)O)C; 2,5-dimethylphenol; -5.91; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3151666; CCCCCCCCCCO; decan-1-ol; -3.64; 0.60; -2.45; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3167746; CCCCCCCC; octane; 2.88; 0.60; 3.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3169935; c1ccc(c(c1)N)Cl; 2-chloroaniline; -4.91; 0.60; -4.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3183805; Cc1ccc(c(c1)C)C; 1,2,4-trimethylbenzene; -0.86; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3187514; Cc1ccccc1N; 2-methylaniline; -5.53; 0.60; -5.33; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3201701; Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C; pirimor; -9.41; 1.93; -13.87; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization.  
mobley_3210206; C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxypropane; -4.95; 0.10; -5.65; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3211679; C1CCC=CC1; cyclohexene; 0.14; 0.10; 1.18; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3234716; Cc1ccc(cc1)C; p-xylene; -0.80; 0.60; -0.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3259411; C(C(CO)O)O; glycerol; -13.43; 1.00; -10.14; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3264884; c1ccc2cc(ccc2c1)N; naphthalen-2-amine; -7.47; 0.60; -8.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3265457; COc1cc(c(c(c1O)OC)Cl)C=O; 2-chlorosyringaldehyde; -7.78; 0.77; -8.29; 0.06; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3266352; CN(CC(F)(F)F)c1ccccc1; N-methyl-N-(2,2,2-trifluoroethyl)aniline; -1.92; 0.60; -3.96; 0.03; 10.1139/v93-262; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3269565; CC(C)OC; 2-methoxypropane; -2.01; 0.60; -0.66; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3269819; c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene; -3.17; 0.10; -0.82; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3274817; CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]; 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate; -6.23; 1.93; -5.38; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.  
mobley_3318135; CCCCC(=O)CCCC; nonan-5-one; -2.64; 0.60; -2.36; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3323117; C1CC[S+2](C1)([O-])[O-]; sulfolane; -8.61; 0.31; -9.62; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3325209; COC(c1ccccc1)(OC)OC; trimethoxymethylbenzene; -4.04; 0.60; -5.56; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3359593; CCCc1ccc(c(c1)OC)O; 4-propylguaiacol; -5.26; 0.18; -4.13; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3370989; CC(F)F; 1,1-difluoroethane; -0.11; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_337666; c1c(c(=O)[nH]c(=O)[nH]1)F; 5-fluorouracil; -16.92; 0.88; -16.37; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization.  
mobley_3378420; CCCCCCCCCO; nonan-1-ol; -3.88; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3395921; C1CCOCC1; tetrahydropyran; -3.12; 0.60; -1.81; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3398536; c1ccc(cc1)I; iodobenzene; -1.74; 0.60; -1.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3414356; CCCC(C)(C)O; 2-methylpentan-2-ol; -3.92; 0.60; -2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3425174; C(F)Cl; chloro-fluoro-methane; -0.77; 0.60; -0.17; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3452749; Cc1cccc(c1C)C; 1,2,3-trimethylbenzene; -1.21; 0.60; -0.88; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_349850; Cc1ccc(cc1)C(=O)C; 1-(p-tolyl)ethanone; -4.70; 0.60; -4.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3515580; COc1ccccc1O; 2-methoxyphenol; -5.94; 0.10; -4.75; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_352111; CC(=O)OCCOC(=O)C; 2-acetoxyethyl acetate; -6.34; 0.60; -8.29; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3525176; CCCCCc1ccccc1; pentylbenzene; -0.23; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3546460; CCCCCCO; hexan-1-ol; -4.40; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3572203; CCCCCOC(=O)CC; pentyl propanoate; -2.11; 0.60; -2.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3573480; CCCCCC(=O)C; heptan-2-one; -3.04; 0.60; -2.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3589456; COC(CCl)(OC)OC; 2-chloro-1,1,1-trimethoxy-ethane; -4.59; 0.60; -3.64; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_36119; CCCCCCCCO; octan-1-ol; -4.09; 0.60; -2.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3639400; CCCCCl; 1-chlorobutane; -0.16; 0.60; 0.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3663158; c1ccc2cc(ccc2c1)O; naphthalen-2-ol; -8.11; 0.60; -7.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3682850; C1CCC(=O)CC1; cyclohexanone; -4.91; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3686115; CCOC(C)OCC; 1,1-diethoxyethane; -3.28; 0.20; -1.79; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_3690931; CCCC(=O)OCCC; propyl butanoate; -2.28; 0.60; -2.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3709920; CCCCCCCC=C; non-1-ene; 2.06; 0.60; 3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3715043; Cc1ccc(c2c1cccc2)C; 1,4-dimethylnaphthalene; -2.82; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3727287; C1=CC(=O)C=CC1=O; quinone; -6.50; 0.20; -6.96; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_3738859; CCCCCBr; 1-bromo-pentane; -0.10; 0.20; 0.82; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_3746675; CC(=C)c1ccccc1; isopropenylbenzene; -1.24; 0.60; -0.65; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3761215; CC(Cl)(Cl)Cl; 1,1,1-trichloroethane; -0.19; 0.60; 0.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3762186; C(Cl)Cl; dichloromethane; -1.31; 0.60; 0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3775790; Cn1cccc1; 1-methylpyrrole; -2.89; 0.60; -2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3777264; c1cc(cc(c1)[N+](=O)[O-])N; 3-nitroaniline; -8.84; 0.60; -8.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3802803; CCCCCCO[N+](=O)[O-]; hexyl nitrate; -1.66; 0.10; -1.60; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3843583; c1ccc2c(c1)cccc2N; naphthalen-1-amine; -7.28; 0.60; -7.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3867265; CC(=O)C; acetone; -3.80; 0.60; -3.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3968043; C1CCC(=O)C1; cyclopentanone; -4.70; 0.60; -3.89; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3968739; COC(=O)c1ccccc1; methyl benzoate; -3.92; 0.60; -4.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3969312; c1ccc(cc1)C=O; benzaldehyde; -4.02; 0.60; -5.06; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_397645; CCOC(=O)c1ccccc1; ethyl benzoate; -3.64; 0.60; -4.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3976574; c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,7-pentachlorodibenzo-p-dioxin; -4.15; 1.00; -2.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3980099; c1cc(c(c(c1)Cl)Cl)Cl; 1,2,3-trichlorobenzene; -1.24; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3982371; CC(=O)OC; methyl acetate; -3.13; 0.60; -3.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_3999471; CC(Cl)Cl; 1,1-dichloroethane; -0.84; 0.60; 0.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4013838; CC(C)C(=O)C(C)C; 2,4-dimethylpentan-3-one; -2.74; 0.60; -2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4035953; Cc1ccccc1O; o-cresol; -5.90; 0.20; -5.08; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_4039055; c1c(c(=O)[nH]c(=O)[nH]1)Br; 5-bromouracil; -18.17; 0.55; -17.30; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4043951; CCCC=C; pent-1-ene; 1.68; 0.60; 2.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4043987; CCCCC(C)C; 2-methylhexane; 2.93; 0.60; 2.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4059279; CN1CCN(CC1)C; 1,4-dimethylpiperazine; -7.58; 0.60; -7.87; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4149784; c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl; 2,7-dichlorodibenzo-p-dioxin; -3.67; 0.12; -3.32; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4177472; CC(C)C(C)C(C)C; 2,3,4-trimethylpentane; 2.56; 0.60; 2.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4188615; CN(C)C(=O)c1ccccc1; N,N-dimethylbenzamide; -9.29; 0.60; -8.11; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4193752; c1ccc(cc1)[N+](=O)[O-]; nitrobenzene; -4.12; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4218209; COc1ccc(cc1)N; 4-methoxyaniline; -7.48; 0.60; -7.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4219614; c1cc(c(c(c1Cl)Cl)Cl)Cl; 1,2,3,4-tetrachlorobenzene; -1.34; 0.60; -0.30; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4252724; CC(C)Cc1ccccc1; isobutylbenzene; 0.16; 0.60; -0.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4287564; Cc1ccccn1; 2-methylpyridine; -4.63; 0.60; -3.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4291494; c1ccnc(c1)Cl; 2-chloropyridine; -4.39; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_430089; CCCC#C; pent-1-yne; 0.01; 0.60; 0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4305650; CCC#N; propanenitrile; -3.84; 0.60; -2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4338603; c1c(=O)[nH]c(=O)[nH]c1Cl; 6-chlorouracil; -15.83; 1.22; -15.13; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4364398; CI; iodomethane; -0.89; 0.60; -0.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4371692; c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N; 1-amino-4-hydroxy-9,10-anthracenedione; -9.53; 0.28; -10.98; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4375719; CCCCCCCCC; nonane; 3.13; 0.60; 3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4395315; Cc1cc(ccc1Cl)O; 4-chloro-3-methyl-phenol; -6.79; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4434915; CCl; chloromethane; -0.55; 0.60; 0.76; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4463913; CC(OC(=O)C)OC(=O)C; 1-acetoxyethyl acetate; -4.97; 0.60; -8.01; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4465023; C(=C\Cl)\Cl; (Z)-1,2-dichloroethylene; -1.17; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_4479135; C=C(c1ccccc1)c2ccccc2; 1,1-diphenylethene; -2.78; 0.10; -2.47; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4483973; c1ccc(cc1)F; fluorobenzene; -0.80; 0.60; -0.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4494568; Cc1ccc(cc1)Br; 1-bromo-4-methyl-benzene; -1.39; 0.60; -0.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4506634; [C@@H](C(F)(F)F)(Cl)Br; 2-bromo-2-chloro-1,1,1-trifluoro-ethane; -0.11; 0.60; 0.21; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_4553008; c1cc(ccc1Cl)Cl; 1,4-dichlorobenzene; -1.01; 0.60; -0.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4561957; CC(C)C(C)C; 2,3-dimethylbutane; 2.34; 0.60; 2.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4584540; Cc1cccc(n1)C; 2,6-dimethylpyridine; -4.59; 0.60; -3.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4587267; C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O; (2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol; -23.62; 0.32; -18.16; 0.09; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4603202; C(CCl)OCCCl; 1-chloro-2-(2-chloroethoxy)ethane; -4.23; 0.20; -2.25; 0.04; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_4609460; CCOC(=O)c1ccc(cc1)O; ethyl paraben; -9.20; 0.30; -9.54; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4613090; c1ccc(cc1)Cn2ccnc2; 1-benzylimidazole; -7.63; 0.12; -8.00; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4620651; COC(=O)C1CC1; methyl cyclopropanecarboxylate; -4.10; 0.60; -3.60; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4630641; COCCOC; 1,2-dimethoxyethane; -4.84; 0.60; -3.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4639255; C(CO)O; ethylene glycol; -9.30; 0.60; -7.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4678740; c1cc(cc(c1)C(F)(F)F)C(F)(F)F; m-bis(trifluoromethyl)benzene; 1.07; 0.20; -0.34; 0.03; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_4683624; CCCc1ccc(cc1)O; 4-propylphenol; -5.21; 0.69; -5.21; 0.03; 10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.  
mobley_4687447; CCCOCCO; 2-propoxyethanol; -6.40; 0.60; -3.94; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_468867; C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; heptachlor; -2.55; 0.10; -0.97; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4690963; CCOCCOCC; 1,2-diethoxyethane; -3.54; 0.60; -3.42; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4694328; CCCCCCCC=O; octanal; -2.29; 0.60; -2.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4699732; C[C@@H](CCl)Cl; 1,2-dichloropropane; -1.27; 0.60; -0.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_4715906; C[C@@H]1CCCC[C@@H]1C; 1,2-dimethylcyclohexane; 1.58; 0.60; 1.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_4759887; CCCCCCCI; 1-iodoheptane; 0.27; 0.60; 0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4762983; CCCCCC=C; hept-1-ene; 1.66; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4780078; Cc1ccc(c(c1)C)O; 2,4-dimethylphenol; -6.01; 0.60; -4.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4792268; CCCCC(=O)O; pentanoic acid; -6.16; 0.60; -9.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4845722; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl; hexachlorobenzene; -2.33; 1.16; 0.38; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4850657; CS(=O)(=O)Cl; methanesulfonyl chloride; -4.87; 0.60; -6.22; 0.02; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_486214; COc1cccc(c1O)OC; 2,6-dimethoxyphenol; -6.96; 0.10; -7.39; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4883284; c1ccc(cc1)N; aniline; -5.49; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4884177; CCc1cccnc1; 3-ethylpyridine; -4.59; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4893032; CCCCC#N; pentanenitrile; -3.52; 0.60; -2.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4924862; CC(C)CCOC=O; isopentyl formate; -2.13; 0.60; -3.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_49274; CCCCCC#C; hept-1-yne; 0.60; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4934872; CCOC(OCC)Oc1ccccc1; diethoxymethoxybenzene; -5.23; 0.60; -5.20; 0.04; J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4936555; Cc1cccc(c1C)Nc2ccccc2C(=O)O; 2-(2,3-dimethylphenyl)aminobenzoic acid; -6.78; 0.10; -7.67; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4964807; CC(=O)CO[N+](=O)[O-]; nitroxyacetone; -5.99; 0.10; -5.36; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_4983965; CCSCC; ethylsulfanylethane; -1.46; 0.60; 0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5003962; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N; 2-amino-9,10-anthraquinone; -11.53; 0.29; -13.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5006685; CC(=C)[C@H]1CCC(=CC1)C=O; 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde; -4.09; 0.17; -3.59; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_5026370; c1cnccc1C#N; pyridine-4-carbonitrile; -6.02; 0.60; -5.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5052949; CCCSCCC; 1-propylsulfanylpropane; -1.28; 0.60; 0.64; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5056289; C[C@H]1CCCO1; 2-methyltetrahydrofuran; -3.30; 0.60; -1.98; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_5063386; c1ccc(c(c1)[N+](=O)[O-])O; 2-nitrophenol; -4.58; 0.60; -5.67; 0.06; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5072416; COc1ccccc1N; 2-methoxyaniline; -6.12; 0.60; -6.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5076071; CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]; 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine; -5.66; 1.93; -7.50; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization.  
mobley_5079234; CCCCCCCO; heptan-1-ol; -4.21; 0.60; -2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5094777; c1ccc2c(c1)CCC2; indane; -1.46; 0.60; -1.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5110043; Cc1ccc2cc(ccc2c1)C; 2,6-dimethylnaphthalene; -2.63; 0.60; -2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_511661; C=CC=C; butadiene; 0.56; 0.20; 1.96; 0.02; 10.1021/jo00891a006; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_5123639; C[C@H](CC(C)C)O; 4-methylpentan-2-ol; -3.73; 0.60; -2.91; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5157661; CC(C)C; isobutane; 2.30; 0.20; 2.54; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_5200358; CC(C)(/C=N\OC(=O)NC)SC; aldicarb; -9.84; 0.10; -9.68; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_5220185; CCc1cnccn1; 2-ethylpyrazine; -5.45; 0.60; -5.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_525934; CS; methanethiol; -1.20; 0.20; -0.27; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_5263791; CCc1cccc2c1cccc2; 1-ethylnaphthalene; -2.40; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_52782; C(CO[N+](=O)[O-])O[N+](=O)[O-]; 1,2-dinitroxyethane; -5.73; 0.10; -6.23; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization.  
mobley_5282042; CN(C)CCC=C1c2ccccc2CCc3c1cccc3; Amitriptyline; -7.43; 0.60; -7.35; 0.05; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5286200; C(CCCl)CCl; 1,4-dichlorobutane; -2.32; 0.60; -0.40; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5310099; CCCCC=C; hex-1-ene; 1.58; 0.60; 2.63; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5311804; c1ccc(cc1)CO; phenylmethanol; -6.62; 0.60; -5.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5326154; CN(C)c1ccccc1; N,N-dimethylaniline; -3.45; 0.60; -4.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5346580; CC(=O)C(C)(C)C; 3,3-dimethylbutan-2-one; -3.11; 0.60; -3.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5347550; COC(C(Cl)Cl)(F)F; 2,2-dichloro-1,1-difluoro-1-methoxy-ethane; -1.12; 0.60; -0.69; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5371840; c1ccc2c(c1)Oc3ccc(cc3O2)Cl; 2-chlorodibenzo-p-dioxin; -3.10; 0.10; -4.05; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5390332; CCCC(=O)OC; methyl butanoate; -2.83; 0.60; -3.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5393242; CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C; diazinon; -6.48; 0.13; -10.75; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5445548; CC(C)c1ccccc1; cumene; -0.30; 0.60; -0.67; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5449201; CCCCC; n-pentane; 2.30; 0.20; 2.67; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_5456566; c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl; 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene; -2.98; 1.00; 0.76; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5467162; CC(C)(C)c1ccc(cc1)O; 4-tert-butylphenol; -5.91; 0.60; -5.54; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5471704; CC(C)CCOC(=O)C; isopentyl acetate; -2.21; 0.60; -3.07; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_547634; Cc1cc2ccccc2cc1C; 2,3-dimethylnaphthalene; -2.78; 0.60; -2.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5494918; C(=C(F)F)(C(F)(F)F)F; 1,1,2,3,3,3-hexafluoroprop-1-ene; 2.93; 0.60; 2.31; 0.02; 10.1021/cr60306a003; 10.1021/acs.jced.7b00104; Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.  Experimental uncertainty not presently available, so assigned a default value.  
mobley_5499659; Cn1ccnc1; 1-methylimidazole; -8.41; 0.60; -6.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_550662; CC(OC)(OC)OC; 1,1,1-trimethoxyethane; -4.42; 0.60; -3.70; 0.04; 10.1021/ja00802a021; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5510474; c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4-tetrachlorodibenzo-p-dioxin; -3.81; 0.14; -2.77; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5518547; Cc1ccc(cc1)N; 4-methylaniline; -5.57; 0.60; -5.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5520946; c1ccc(cc1)S; benzenethiol; -2.55; 0.60; -1.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5538249; c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl; 1,3,5-trichloro-2-phenyl-benzene; -2.16; 0.10; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5561855; c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl; 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene; -1.96; 0.10; -0.48; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5571660; Cc1cccc(c1N)C; 2,6-dimethylaniline; -5.21; 0.60; -5.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5600967; CN(C)C(=O)c1ccc(cc1)OC; 4-methoxy-N,N-dimethyl-benzamide; -11.01; 0.60; -9.62; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5616693; C[C@@H]1CC[C@H](C(=O)C1)C(C)C; (2S,5R)-2-isopropyl-5-methylcyclohexanone; -2.53; 0.25; -3.52; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5627459; CC(C)C=O; 2-methylpropanal; -2.86; 0.60; -2.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5631798; N; ammonia; -4.29; 0.60; -4.02; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5665561; Cc1cc(c2ccccc2c1)C; 1,3-dimethylnaphthalene; -2.47; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5690766; C=CCCC=C; hexa-1,5-diene; 1.01; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5692472; CNC; N-methylmethanamine; -4.29; 0.60; -2.99; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5708811; COc1c(ccc(c1C(=O)O)Cl)Cl; dicamba; -9.86; 1.93; -8.66; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5732611; Cc1c[nH]cn1; 4-methyl-1H-imidazole; -10.27; 0.60; -8.21; 0.03; 10.1021/bi00507a030; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5747188; Cc1ccccc1[N+](=O)[O-]; 1-methyl-2-nitro-benzene; -3.58; 0.60; -3.13; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5747981; COCC(OC)(OC)OC; 1,1,1,2-tetramethoxyethane; -5.73; 0.60; -5.44; 0.04; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5759258; CCCCCO; pentan-1-ol; -4.57; 0.60; -3.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5760563; COS(=O)(=O)OC; dimethyl sulfate; -5.10; 0.60; -8.41; 0.03; 10.1139/v78-385; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5816127; COCCO; 2-methoxyethanol; -6.62; 0.40; -4.69; 0.03; 10.1007/BF00646936 and 10.1136/oem.45.8.561; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references.  
mobley_5852491; CC1CCCC1; methylcyclopentane; 1.59; 0.60; 1.78; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5857; c1ccc2c(c1)cccn2; quinoline; -5.72; 0.60; -4.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5880265; CCCCOCCO; 2-butoxyethanol; -6.25; 0.60; -3.85; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_588781; CCCCCCc1ccccc1; hexylbenzene; -0.04; 0.60; -0.10; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5890803; CCCOC(=O)CC; propyl propanoate; -2.44; 0.60; -2.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_590519; CCSSCC; ethyldisulfanylethane; -1.64; 0.60; -0.98; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5917842; Cc1ccc(c(c1)OC)O; 4-methyl-2-methoxyphenol; -5.80; 0.10; -4.55; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5935995; CCC(C)(C)C; 2,2-dimethylbutane; 2.51; 0.60; 2.50; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5948990; c1ccc(c(c1)N)[N+](=O)[O-]; 2-nitroaniline; -7.37; 0.60; -7.66; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5952846; C(=C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethylene; 0.10; 0.60; 1.33; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5973402; CC(C)CCO; 3-methylbutan-1-ol; -4.42; 0.60; -3.24; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_5977084; Cc1cccnc1; 3-methylpyridine; -4.77; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6006813; CCCC[N+](=O)[O-]; 1-nitrobutane; -3.09; 0.60; -1.45; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6055410; c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O; diflunisal; -9.40; 0.20; -6.61; 0.06; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6060301; CCCCCCN; hexan-1-amine; -3.95; 0.60; -2.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6081058; CCCCC/C=C/C=O; oct-2-enal; -3.43; 0.60; -2.71; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_6082662; c1cc(ccc1N)N(=O)=O; 4-nitroaniline; -9.82; 0.10; -9.42; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6091882; C=C; ethylene; 1.28; 0.60; 2.33; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6102880; c1ccc(cc1)Oc2ccccc2; diphenyl ether; -2.87; 0.69; -2.81; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6115639; COP(=O)(OC)OC; trimethyl phosphate; -8.70; 0.10; -10.64; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6175884; Cc1ccc(cc1)C=O; 4-methylbenzaldehyde; -4.27; 0.60; -5.01; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6190089; C(C(Cl)Cl)(Cl)Cl; 1,1,2,2-tetrachloroethane; -2.37; 0.10; -0.53; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6195751; COc1c(c(c(c(c1Cl)C=O)Cl)OC)O; 2,6-dichlorosyringaldehyde; -8.68; 0.76; -9.85; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6198745; CC(=O)OCC(COC(=O)C)OC(=O)C; 2,3-diacetoxypropyl acetate; -8.84; 0.20; -12.33; 0.06; 10.1021/jm070549+; 10.1021/acs.jced.7b00104; Topology and coordinate files re-generated 10/9/13 from original .mol2 files.  Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.  Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.  
mobley_6201330; CCCOC(=O)c1ccc(cc1)O; propyl paraben; -9.37; 0.22; -8.95; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6232400; c1cc(cnc1)C=O; pyridine-3-carbaldehyde; -7.10; 0.60; -7.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6235784; CC[C@H](C)Cl; 2-chlorobutane; 0.00; 0.60; 0.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_6239320; c1(=O)[nH]c(=O)[nH]c(=O)[nH]1; cyanuric acid; -18.06; 0.27; -21.76; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6248915; CCCCCCCCN; octan-1-amine; -3.65; 0.60; -2.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6250025; CCCCCCI; 1-iodohexane; 0.08; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6257907; c1cc(cc(c1)Cl)N; 3-chloroaniline; -5.82; 0.60; -5.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6266306; C1CNC1; azetidine; -5.56; 0.60; -3.86; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_627267; CC(C)CBr; 1-bromo-2-methyl-propane; -0.03; 0.60; 0.76; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_628086; C[C@@H](C(F)(F)F)O; 1,1,1-trifluoropropan-2-ol; -4.16; 0.60; -3.52; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_628951; c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl; 1,3-dichloro-2-(2,6-dichlorophenyl)benzene; -2.28; 0.12; -1.23; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6303022; CCc1ccncc1; 4-ethylpyridine; -4.73; 0.60; -3.19; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6309289; C1CCNCC1; piperidine; -5.11; 0.60; -3.87; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_632905; CC(=O)c1ccc(cc1)OC; 1-(4-methoxyphenyl)ethanone; -4.40; 0.60; -6.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6334915; COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC; (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol; -12.74; 1.93; -13.42; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization.  
mobley_6338073; CCNc1nc(nc(n1)SC)NC(C)(C)C; terbutryn; -6.68; 0.42; -9.27; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization.  
mobley_6353617; CC(=O)c1cccnc1; 1-(3-pyridyl)ethanone; -8.26; 0.60; -7.84; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6358463; c1ccc(c(c1)C(F)(F)F)C(F)(F)F; 1,2-bis(trifluoromethyl)benzene; 1.07; 0.60; -1.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6359135; C(Cl)(Cl)(Cl)Cl; carbon tetrachloride; 0.08; 0.60; 1.19; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6359156; c1ccc(cc1)c2cc(ccc2Cl)Cl; 1,4-dichloro-2-phenyl-benzene; -2.46; 0.10; -1.90; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_63712; CN1CCCCC1; 1-methylpiperidine; -3.88; 0.60; -3.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_637522; c1ccc2cc3ccccc3cc2c1; anthracene; -3.95; 0.60; -5.19; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6416775; CCCC1CCCC1; propylcyclopentane; 2.13; 0.60; 2.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6430250; CCCc1ccccc1; propylbenzene; -0.53; 0.60; -0.51; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6456034; CC(C)COC(=O)C(C)C; isobutyl 2-methylpropanoate; -1.69; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_646007; C1CCNC1; pyrrolidine; -5.48; 0.60; -4.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6474572; C=CCl; chloroethylene; -0.59; 0.60; 1.16; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6497672; C/C=C/C=O; but-2-enal; -4.22; 0.60; -3.34; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_6522117; CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl; 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate; -7.07; 1.37; -9.03; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_6571751; CC1=CCCCC1; 1-methylcyclohexene; 0.67; 0.60; 1.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6619554; CCCCC(=O)OCC; ethyl pentanoate; -2.49; 0.60; -3.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6620221; CC1(Cc2cccc(c2O1)OC(=O)NC)C; carbofuran; -9.61; 0.30; -11.13; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6632459; CCC=O; propanal; -3.43; 0.60; -3.15; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_664966; C(I)I; diiodomethane; -2.49; 0.60; -1.88; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_667278; c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene; -4.40; 0.10; -0.81; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6688723; COc1c(cc(c(c1O)OC)Cl)Cl; 3,5-dichloro-2,6-dimethoxyphenol; -6.44; 0.38; -5.98; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6714389; CN; methanamine; -4.55; 0.60; -3.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6727159; C(CO[N+](=O)[O-])O; 2-(nitrooxy)ethan-1-ol; -8.18; 0.10; -6.68; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization.  
mobley_6733657; C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl; chlordane; -3.44; 0.10; -3.23; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6739648; C1COCCO1; 1,4-dioxane; -5.06; 0.60; -4.27; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6743808; Cc1ccc(cc1C)O; 3,4-dimethylphenol; -6.50; 0.60; -5.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_676247; C(F)(F)(F)F; tetrafluoromethane; 3.12; 0.60; 2.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6794076; CC(=O)c1ccncc1; 1-(4-pyridyl)ethanone; -7.62; 0.60; -7.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6804509; c1c(c(cc(c1Cl)Cl)Cl)Cl; 1,2,4,5-tetrachlorobenzene; -1.34; 0.60; 0.04; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6812653; CCCCCC; hexane; 2.48; 0.60; 2.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6843802; c1ccc(cc1)O[C@@H](C(F)F)F; 1,2,2-trifluoroethoxybenzene; -1.29; 0.60; -3.04; 0.04; J. Lu, 1994, Ph.D. Thesis, University of Western Ontario; 10.1021/acs.jced.7b00104; Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_6854178; CC(C)OC=O; isopropyl formate; -2.02; 0.60; -3.59; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6861308; CN(C)C(=O)Nc1ccccc1; fenuron; -9.13; 1.93; -11.81; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6896128; CCCC[C@@H](C)CC; 3-methylheptane; 2.97; 0.60; 3.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_6911232; CCOC; methoxyethane; -2.10; 0.60; -0.71; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6917738; COCCN; 2-methoxyethanamine; -6.55; 0.60; -5.03; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6929123; COC(=O)CCl; methyl 2-chloroacetate; -4.00; 0.60; -3.82; 0.02; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6935906; CC(=CCC[C@](C)(C=C)OC(=O)C)C; (3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate; -2.49; 0.85; -2.96; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6973347; CCOC(=O)C; ethyl acetate; -2.94; 0.60; -3.75; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6978427; COC(=O)C1CCCCC1; methyl cyclohexanecarboxylate; -3.30; 0.60; -4.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6981465; CC(C)OC(=O)C; isopropyl acetate; -2.64; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_6988468; CCc1ccccn1; 2-ethylpyridine; -4.33; 0.60; -3.31; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7009711; Cc1cc(cc(c1)O)C; 3,5-dimethylphenol; -6.27; 0.60; -5.44; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7010316; C1CCC(CC1)O; cyclohexanol; -5.46; 0.60; -4.18; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7015518; COC; methoxymethane; -1.91; 0.60; -0.85; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7017274; c1ccc2c(c1)ccc3c2cccc3; phenanthrene; -3.88; 0.60; -5.26; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7039935; c1ccc2c(c1)cccc2O; naphthalen-1-ol; -7.67; 0.60; -7.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7047032; CC(C)(C)Cl; 2-chloro-2-methyl-propane; 1.09; 0.60; 0.83; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7066554; c1cc(ccc1O)Cl; 4-chlorophenol; -7.03; 0.60; -5.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7099614; C=CCCl; 3-chloroprop-1-ene; -0.57; 0.60; 0.94; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7106722; CCCC(C)C; isohexane; 2.51; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7142697; CCCCCN; pentan-1-amine; -4.09; 0.60; -2.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7150646; c1cc(ccc1Br)Br; 1,4-dibromobenzene; -2.30; 0.60; -1.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7157427; CCCCCCCCl; 1-chloroheptane; 0.29; 0.60; 1.47; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7176248; CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; trifluralin; -3.25; 0.10; -2.02; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization.  
mobley_7176290; c1cc(cc(c1)O)[N+](=O)[O-]; 3-nitrophenol; -9.62; 0.60; -7.89; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_718988; CCCCCCCN; heptan-1-amine; -3.79; 0.60; -2.55; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7200804; c1ccc(c(c1)O)F; 2-fluorophenol; -5.29; 0.60; -3.35; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7203421; CCCCCC(=O)N; hexanamide; -9.31; 0.60; -8.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7227357; CCC(CC)O; pentan-3-ol; -4.35; 0.60; -2.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7239499; c1ccc2c(c1)Oc3cccc(c3O2)Cl; 1-chlorodibenzo-p-dioxin; -3.52; 0.10; -4.47; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7261305; NN; hydrazine; -9.30; 0.60; -6.51; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7295828; COc1ccccc1; anisole; -2.45; 0.60; -2.32; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7298388; Cc1cccc(c1)[N+](=O)[O-]; 1-methyl-3-nitro-benzene; -3.45; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7326706; CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl; chlorpyrifos; -5.04; 0.21; -9.62; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7326982; CC(C)O; propan-2-ol; -4.74; 0.60; -3.43; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7360181; COC(C(F)(F)F)(OC)OC; 1,1,1-trifluoro-2,2,2-trimethoxyethane; -0.80; 0.20; -2.32; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization.  
mobley_7364468; CC1=CC(=O)CC(C1)(C)C; 3,5,5-trimethylcyclohex-2-en-1-one; -5.18; 1.37; -4.09; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization.  
mobley_7375018; CCCCCCCCCC(=O)C; undecan-2-one; -2.15; 0.60; -2.20; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7378987; Cn1cnc2c1c(=O)n(c(=O)n2C)C; caffeine; -12.64; 0.74; -17.62; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7393673; COc1ccc(cc1)C(=O)OC; methyl 4-methoxybenzoate; -5.33; 0.60; -6.46; 0.03; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7415647; CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]; N,N-dimethyl-4-nitro-benzamide; -11.95; 0.60; -10.04; 0.04; 10.1139/v92-210; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7417968; CCOCCOC(=O)C; 2-ethoxyethyl acetate; -5.31; 0.10; -5.75; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7455579; CC(C)COC=O; isobutyl formate; -2.22; 0.60; -3.46; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7463408; CCC(=O)Nc1ccc(c(c1)Cl)Cl; N-(3,4-dichlorophenyl)propanimidic acid; -7.78; 1.93; -9.41; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization.  
mobley_7463799; c1ccc(cc1)CCCO; 3-phenylpropan-1-ol; -6.92; 0.60; -5.77; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7497999; CC(=O)c1ccccc1; 1-phenylethanone; -4.58; 0.60; -5.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7532833; CC#N; acetonitrile; -3.88; 0.60; -2.79; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7542832; CCCOCCC; 1-propoxypropane; -1.16; 0.60; -0.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_755351; COc1cccc(c1)N; 3-methoxyaniline; -7.29; 0.60; -7.20; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7573149; CCCOC(=O)C; propyl acetate; -2.79; 0.60; -3.49; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7578802; C(Br)(Br)Br; bromoform; -2.13; 0.60; -0.53; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7599023; c1ccc(cc1)Br; bromobenzene; -1.46; 0.60; -0.95; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7608435; CCCCCCCC(=O)OC; methyl octanoate; -2.04; 0.60; -3.04; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7608462; c1ccc(cc1)Cl; chlorobenzene; -1.12; 0.60; -0.47; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7610437; CC[C@H](C(C)C)O; 2-methylpentan-3-ol; -3.88; 0.60; -2.42; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_766666; C(=C(Cl)Cl)Cl; 1,1,2-trichloroethylene; -0.44; 0.60; 0.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7676709; CC1=CC(=O)[C@@H](CC1)C(C)C; 6-isopropyl-3-methyl-1-cyclohex-2-enone; -4.51; 0.10; -3.83; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_7688753; c1cc(cc(c1)O)C=O; 3-hydroxybenzaldehyde; -9.52; 1.90; -9.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.  
mobley_7690440; CSSC; methyldisulfanylmethane; -1.83; 0.60; -0.09; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7708038; CCCBr; 1-bromopropane; -0.56; 0.60; 0.58; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7732703; C(F)(F)(F)Br; bromo-trifluoro-methane; 1.79; 0.60; 1.56; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7735340; c1cnc[nH]1; imidazole; -9.63; 0.60; -7.97; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7754849; CCOP(=S)(OCC)SCSP(=S)(OCC)OCC; ethion; -6.10; 1.37; -10.64; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7758918; CCC(=O)O; propionic acid; -6.46; 0.60; -9.09; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7768165; C(CBr)Cl; 1-bromo-2-chloro-ethane; -1.95; 0.60; -0.80; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7769613; CC(C)(C)Br; 2-bromo-2-methyl-propane; 0.84; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7774695; CNc1ccccc1; N-methylaniline; -4.69; 0.60; -5.72; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_778352; CC=C(C)C; 2-methylbut-2-ene; 1.31; 0.60; 2.27; 0.02; 10.1021/jp0264477; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7794077; c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F; 5-trifluoromethyluracil; -15.46; 0.16; -17.35; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7814642; c1cc(c(cc1Cl)Cl)Cl; 1,2,4-trichlorobenzene; -1.12; 0.60; -0.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7829570; CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]; N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline; -3.51; 1.93; -2.30; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization.  
mobley_7859387; CCCCCCC=O; heptanal; -2.67; 0.60; -2.70; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7860938; CCCCNCCCC; N-butylbutan-1-amine; -3.24; 0.60; -2.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7869158; CC[C@H](C)O[N+](=O)[O-]; [(2S)-butan-2-yl] nitrate; -1.82; 0.10; -1.86; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization.  
mobley_7893124; CC(C)(C)c1ccccc1; tert-butylbenzene; -0.44; 0.60; -0.80; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7912193; CCCCOC(=O)c1ccc(cc1)O; butyl paraben; -8.72; 0.27; -8.77; 0.04; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7913234; CCCCOC[C@H](C)O; 1-butoxy-2-propanol; -5.73; 0.15; -3.89; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_7943327; CCC(=O)OCC; ethyl propanoate; -2.68; 0.60; -3.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_7977115; CCC[C@H](CC)O; hexan-3-ol; -4.06; 0.60; -2.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_7983227; CC[C@@H](C)CO; 2-methylbutan-1-ol; -4.42; 0.60; -3.00; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_7988076; c1cc(ccc1C=O)O; 4-hydroxybenzaldehyde; -8.83; 0.60; -10.05; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8006582; C1CCCC1; cyclopentane; 1.20; 0.60; 1.65; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8011706; CN(C)C=O; N,N-dimethylformamide; -7.81; 0.60; -6.93; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8048190; CC(=O)N; acetamide; -9.71; 0.60; -8.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8052240; c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N; 1-amino-9,10-anthracenedione; -9.44; 0.74; -12.21; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8057732; c1cc(cc(c1)Cl)O; 3-chlorophenol; -6.62; 0.60; -5.02; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8117218; C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl; endrin; -4.82; 0.10; -5.18; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8118832; C=CCO; prop-2-en-1-ol; -5.03; 0.60; -3.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8124669; CCc1cccc(c1N(COC)C(=O)CCl)CC; alachlor; -8.21; 0.29; -6.85; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8127829; CCc1ccccc1; ethylbenzene; -0.79; 0.60; -0.61; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_819018; CC(=CCC/C(=C/CO)/C)C; (2E)-3,7-dimethylocta-2,6-dien-1-ol; -4.45; 0.24; -2.52; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  IUPAC name standardized in v0.2 to match PubChem.  
mobley_8191186; C(C(F)(F)F)Cl; 2-chloro-1,1,1-trifluoro-ethane; 0.06; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8207196; CCNc1nc(nc(n1)Cl)NCC; simazine; -10.22; 0.10; -10.91; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_820789; CCCC(=O)O; butyric acid; -6.35; 0.60; -9.43; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8208692; c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene; -4.61; 0.25; -0.04; 0.05; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8221999; CCCC#N; butanenitrile; -3.64; 0.60; -2.29; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8260524; CC#C; prop-1-yne; -0.48; 0.60; 0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8311303; c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl; 1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene; -4.38; 0.22; -0.70; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8311321; C(F)(F)Cl; chloro-difluoro-methane; -0.50; 0.60; -0.07; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8320545; CC[N+](=O)[O-]; 1-nitroethane; -3.71; 0.60; -1.84; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8337722; C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C; (1R,2S,5R)-2-isopropyl-5-methylcyclohexanol; -3.20; 0.28; -3.35; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8337977; CC(C)CC(=O)C; 4-methylpentan-2-one; -3.05; 0.60; -3.12; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8426916; CCNCC; N-ethylethanamine; -4.07; 0.60; -2.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8427539; CCC(=O)N; propionamide; -9.40; 0.20; -8.31; 0.02; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_8436428; CC(C)CC(C)C; 2,4-dimethylpentane; 2.83; 0.60; 2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8449031; CCN(CC)CC; N,N-diethylethanamine; -3.22; 0.60; -1.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8467917; CCCC/C=C/C; hept-2-ene; 1.68; 0.60; 2.78; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_8492526; CCCCC=O; pentanal; -3.03; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8514745; CCCCCOC(=O)C; pentyl acetate; -2.51; 0.60; -2.56; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8522124; CCCCCCC#C; oct-1-yne; 0.71; 0.60; 0.83; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8525830; CCCCCI; 1-iodopentane; -0.14; 0.60; -0.11; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_852937; c1cc(ccc1O)F; 4-fluorophenol; -6.19; 0.60; -4.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8558116; CN1CCOCC1; 4-methylmorpholine; -6.32; 0.60; -5.77; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8573194; CCCC=O; butanal; -3.18; 0.60; -3.04; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8578590; CS(=O)C; methylsulfinylmethane; -9.28; 0.57; -8.24; 0.02; 10.1080/09593338709384509 and 10.1038/313384a0; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie --  Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..  
mobley_859464; CC(C)COC(=O)C; isobutyl acetate; -2.36; 0.60; -2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8614858; CCCCCCC; heptane; 2.67; 0.60; 2.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8668219; CC[C@@H](C)C(C)C; 2,3-dimethylpentane; 2.52; 0.60; 2.62; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_8685905; [C@@H](C(F)(F)F)(F)Br; 2-bromo-1,1,1,2-tetrafluoro-ethane; 0.50; 0.60; 0.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_8691603; Cc1cccc(c1)O; m-cresol; -5.49; 0.60; -5.38; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8705848; CC(C)NC(C)C; N-isopropylpropan-2-amine; -3.22; 0.60; -1.99; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8713762; CCCN(CCC)C(=O)SCCC; N,N-dipropyl(propylsulfanyl)formamide; -4.13; 1.36; -4.57; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization.  
mobley_8723116; c1cc(ccc1N)Cl; 4-chloroaniline; -5.90; 0.60; -5.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8739734; CC(C)C(=O)C; 3-methylbutan-2-one; -3.24; 0.60; -3.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8746821; Cc1cccnc1C; 2,3-dimethylpyridine; -4.82; 0.60; -3.37; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8754702; CCCOC=O; propyl formate; -2.48; 0.60; -3.70; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8764620; c1cc(cnc1)C#N; pyridine-3-carbonitrile; -6.75; 0.60; -5.58; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8765203; CC(=C)C=C; isoprene; 0.68; 0.60; 1.82; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8772587; CCCCI; 1-iodobutane; -0.25; 0.60; -0.22; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8785107; C[C@H]1CC[C@@H](O1)C; 2,5-dimethyltetrahydrofuran; -2.92; 0.60; -1.79; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_8789465; c1ccc(c(c1)O)I; 2-iodophenol; -6.20; 0.60; -3.22; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8789864; COC(CC#N)(OC)OC; 3,3,3-trimethoxypropanenitrile; -6.40; 0.60; -5.86; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8798016; c1cnccc1C=O; pyridine-4-carbaldehyde; -7.00; 0.60; -7.34; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8809190; CCCCc1ccccc1; butylbenzene; -0.40; 0.60; -0.23; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8809274; c1ccc(cc1)C(F)(F)F; trifluoromethylbenzene; -0.25; 0.60; -0.57; 0.03; 10.1039/P29940001777; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8823527; c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl; 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene; -3.61; 0.13; -0.92; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8827942; c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl; 1,2,4-trichlorodibenzo-p-dioxin; -4.05; 0.10; -3.16; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8861672; Cc1ccnc(c1)C; 2,4-dimethylpyridine; -4.86; 0.60; -3.28; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8882696; C1CCOC1; tetrahydrofuran; -3.47; 0.60; -2.20; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8883511; Cc1ccccc1C=O; 2-methylbenzaldehyde; -3.93; 0.10; -4.55; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8885088; C1CC=CC1; cyclopentene; 0.56; 0.60; 1.23; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8899867; C1CCC(C1)O; cyclopentanol; -5.49; 0.60; -4.29; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8916409; CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC; diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate; -8.15; 0.21; -11.19; 0.06; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization.  
mobley_8966374; Cc1cnccn1; 2-methylpyrazine; -5.51; 0.60; -6.16; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_8983100; CBr; bromomethane; -0.82; 0.60; 0.46; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_900088; CC(=C)C(=C)C; 2,3-dimethylbuta-1,3-diene; 0.40; 0.60; 1.86; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9007496; CNC(=O)Oc1cccc2c1cccc2; naphthalen-1-yl N-methylcarbamate; -9.45; 0.10; -10.44; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization.  
mobley_9015240; CCCCCCCCBr; 1-bromooctane; 0.52; 0.60; 1.35; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9028462; COC(=O)C(F)(F)F; methyl 2,2,2-trifluoroacetate; -1.10; 0.60; -1.35; 0.02; 10.1139/v76-032; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_902954; CCCCO[N+](=O)[O-]; butyl nitrate; -2.09; 0.10; -1.94; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9029594; CF; fluoromethane; -0.22; 0.60; 0.88; 0.01; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9055303; C; methane; 2.00; 0.20; 2.45; 0.01; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.  
mobley_9073553; CSC; methylsulfanylmethane; -1.61; 0.60; 0.44; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9100956; CC1CCCCC1; methylcyclohexane; 1.70; 0.60; 1.68; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9112978; CC/C=C\C; pent-2-ene; 1.31; 0.60; 2.37; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_9114381; COC(=O)CC#N; methyl 2-cyanoacetate; -6.72; 0.60; -6.36; 0.03; 10.1139/v80-201; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9121449; CCC#C; but-1-yne; -0.16; 0.60; 0.28; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9139060; CC1CCC(CC1)C; 1,4-dimethylcyclohexane; 2.11; 0.60; 1.92; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9185328; CCCN; propan-1-amine; -4.39; 0.60; -3.05; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9197172; CCCCCCC=C; oct-1-ene; 1.92; 0.60; 2.90; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9201263; COS(=O)(=O)C; methyl methanesulfonate; -4.87; 0.60; -8.82; 0.03; 10.1139/v98-084; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9209581; CN(C)C; N,N-dimethylmethanamine; -3.20; 0.60; -2.64; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9246215; C=CCC=C; penta-1,4-diene; 0.93; 0.60; 2.36; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9246351; C(Br)Br; dibromomethane; -1.96; 0.60; -0.41; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9257453; c1cc(c(cc1O)Cl)Cl; 3,4-dichlorophenol; -7.29; 0.10; -5.14; 0.03; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9281946; CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]; diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane; -6.74; 0.10; -9.21; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization.  
mobley_929676; CCCCCCBr; 1-bromohexane; 0.18; 0.60; 1.08; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9407874; CCCCCCC(=O)C; octan-2-one; -2.88; 0.60; -2.76; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9414831; Cc1cccc2c1cccc2; 1-methylnaphthalene; -2.44; 0.60; -3.21; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9434451; CC(C)Br; 2-bromopropane; -0.48; 0.60; 0.45; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9460824; CCOP(=S)(OCC)SCSCC; diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane; -4.37; 0.10; -6.43; 0.05; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization.  
mobley_9478823; Cc1ccccc1C; o-xylene; -0.90; 0.60; -0.85; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9507933; Cc1ccc(nc1)C; 2,5-dimethylpyridine; -4.72; 0.60; -3.17; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9510785; c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl; 1,2,3,4-tetrachloro-5-phenyl-benzene; -3.48; 1.00; -1.31; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_951560; C1CNCCN1; piperazine; -7.40; 0.60; -8.48; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9534740; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol; -25.47; 0.22; -18.09; 0.07; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization.  
mobley_9557440; c1c(c(=O)[nH]c(=O)[nH]1)Cl; 5-chlorouracil; -17.74; 0.78; -16.61; 0.03; 10.1007/s10822-010-9350-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9565165; c1ccc-2c(c1)Cc3c2cccc3; 9H-fluorene; -3.35; 0.60; -4.27; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9571888; C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl; endosulfan alpha; -4.23; 0.26; -9.79; 0.04; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9617923; CCCCCCCCC(=O)C; decan-2-one; -2.34; 0.60; -2.57; 0.04; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9624458; C(CCl)CCl; 1,3-dichloropropane; -1.89; 0.60; -0.42; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9626434; CCOCCO; 2-ethoxyethanol; -6.69; 0.60; -4.41; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9653690; CC1=CC[C@H](C[C@@H]1O)C(=C)C; (1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol; -4.44; 0.43; -3.26; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_967099; CC(C)[N+](=O)[O-]; 2-nitropropane; -3.13; 0.60; -1.74; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9671033; CCC[N+](=O)[O-]; 1-nitropropane; -3.34; 0.60; -1.63; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9705941; Cc1cccs1; 2-methylthiophene; -1.38; 0.60; -0.30; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9717937; c1ccc(cc1)c2ccccc2Cl; 1-chloro-2-phenyl-benzene; -2.69; 0.10; -2.51; 0.03; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9729792; C1C=CC=CC=C1; cyclohepta-1,3,5-triene; -0.99; 0.60; -0.10; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9733743; CCCCN; butan-1-amine; -4.24; 0.60; -2.96; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9740891; c1cc(c(c(c1)Cl)C#N)Cl; dichlobenil; -4.71; 1.93; -3.32; 0.03; 10.1021/jp806724u; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9741965; C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-]; 1,3-bis-(nitrooxy)butane; -4.29; 0.39; -4.94; 0.02; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9794857; CC(C)(C)OC; 2-methoxy-2-methyl-propane; -2.21; 0.60; -0.69; 0.03; 10.1139/v91-2; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9821936; c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2; 1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin; -4.53; 1.00; -1.15; 0.04; 10.1007/s10822-012-9568-8; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9838013; CCC(C)(C)O; 2-methylbutan-2-ol; -4.43; 0.60; -2.93; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9883303; CCC[C@H](C)CC; 3-methylhexane; 2.71; 0.60; 2.81; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_9897248; CC(=CCC/C(=C\CO)/C)C; (2Z)-3,7-dimethylocta-2,6-dien-1-ol; -4.78; 0.25; -2.60; 0.04; SAMPL4_Guthrie; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol  
mobley_9913368; C(=C/Cl)\Cl; (E)-1,2-dichloroethylene; -0.78; 0.60; 1.02; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.  
mobley_9942801; CCc1ccc(cc1)C; 1-ethyl-4-methyl-benzene; -0.95; 0.60; -0.57; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_994483; CCBr; bromoethane; -0.74; 0.60; 0.49; 0.02; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9974966; CC(C)SC(C)C; 2-isopropylsulfanylpropane; -1.21; 0.60; 0.14; 0.03; 10.1021/ct050097l; 10.1021/acs.jced.7b00104; Experimental uncertainty not presently available, so assigned a default value.  
mobley_9979854; C[C@H](C(F)(F)F)O; 111-trifluoropropan-2-ol; -4.20; 0.20; -3.49; 0.03; 10.1039/P29900000291; 10.1021/acs.jced.7b00104; Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.  
