Mol_ID, SMILES, iupac name (or alternative if IUPAC is unavailable or not parseable by OEChem),Exp [kcal/mol],MM-ASFE [kcal/mol],MM-ASFE-err [kcal/mol],ML-ASFE [kcal/mol],ML-ASFE-err [kcal/mol],dG (TF),std (TF),Crooks result,Crooks correction,Jar result,Jar correction,error
mobley_6239320, c1(=O)[nH]c(=O)[nH]c(=O)[nH]1, cyanuric acid,-18.06,-21.483,0.037,-21.135,0.051,-30.14,0.08,-30.21,-0.07,-30.2,-0.06,0.02
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,-19.636,0.058,-27.336,0.351,-15.51,0.4,-21.36,-5.85,-24.74,-9.23,0.96
mobley_2725215, CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-], nitralin,-7.98,-11.997,0.052,-11.299,0.159,-19.49,0.17,-21.3,-1.81,-21.52,-2.03,0.24
mobley_8207196, CCNc1nc(nc(n1)Cl)NCC, simazine,-10.22,-11.408,0.046,-11.686,0.12,-0.9,0.07,-1.21,-0.31,-1.18,-0.3,0.05
mobley_2782339, c1ccc2c(c1)C(=O)NC2=O, phthalimide,-9.61,-11.754,0.035,-11.352,0.043,-19.08,0.12,-18.76,0.32,-18.76,0.32,0.01
mobley_2481002, C([N+](=O)[O-])(Cl)(Cl)Cl, trichloro(nitro)methane,-1.45,-0.211,0.024,-0.363,0.03,-10.49,0.07,-10.46,0.03,-8.93,0.18,0.02
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,-18.434,0.115,-26.182,0.587,-18.14,0.52,-24.59,-6.45,-22.14,-4,0.56
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,-15.862,0.048,-18.869,0.24,-15.01,0.19,-17.57,-2.56,-17.33,-2.32,0.2
mobley_4613090, c1ccc(cc1)Cn2ccnc2, 1-benzylimidazole,-7.63,-8.399,0.035,-8.12,0.049,-14.21,0.05,-14.03,0.18,-14.01,0.2,0.03
mobley_1944394, CN(C)CCOC(c1ccccc1)c2ccccc2, [2-benzhydryloxyethyl]-dimethyl-amine,-9.34,-7.58,0.053,-8.809,0.102,-4.69,0.4,-6.25,-1.56,-5.39,-0.7,0.2
mobley_9565165, c1ccc-2c(c1)Cc3c2cccc3, 9H-fluorene,-3.35,-4.64,0.035,-4.633,0.038,-9.23,0.05,-9.27,-0.04,-9.3,-0.07,0.02
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,-10.877,0.049,-11.346,0.083,-3.55,0.17,-3.62,-0.07,-3.58,-0.03,0.05
mobley_1728386, c1ccc(cc1)C(=O)N, benzamide,-11,-10.353,0.033,-10.424,0.04,-6.57,0.02,-7.14,-0.57,-7.14,-0.57,0.02
mobley_2078467, C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O, ibuprofen,-7,-7.553,0.043,-7.683,0.055,-3.24,0.13,-3.34,-0.1,-3.29,-0.05,0.04
mobley_8426916, CCNCC, N-ethylethanamine,-4.07,-2.131,0.027,-2.655,0.032,0.03,0.1,-0.37,-0.4,-0.62,-0.65,0.18
mobley_6338073, CCNc1nc(nc(n1)SC)NC(C)(C)C, terbutryn,-6.68,-11.279,0.05,-10.696,0.109,-3.33,0.11,-3.54,-0.21,-3.72,-0.39,0.04
mobley_5094777, c1ccc2c(c1)CCC2, indane,-1.46,-1.704,0.031,-1.663,0.033,-6.13,0.05,-6.07,0.06,-6.08,0.05,0.02
mobley_9557440, c1c(c(=O)[nH]c(=O)[nH]1)Cl, 5-chlorouracil,-17.74,-16.544,0.035,-16.442,0.041,-14.1,0.02,-14.55,-0.45,-14.63,-0.47,0.01
mobley_2501588, CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-], profluralin,-2.45,-2.213,0.048,-2.345,0.159,-7.46,0.21,-8.59,-1.13,-8.77,-1.31,0.14
mobley_1963873, CC(=O)NC, N-methylacetamide,-10,-7.662,0.028,-7.474,0.03,-6.45,0.08,-6.4,0.05,-6.39,0.06,0.01
mobley_4013838, CC(C)C(=O)C(C)C," 2,4-dimethylpentan-3-one",-2.74,-2.539,0.032,-2.468,0.036,-6.7,0.05,-6.7,0,-6.7,0,0.03
mobley_2269032, C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O, naproxen,-10.21,-12.183,0.043,-12.475,0.064,-7.6,0.48,-7.59,0.01,-7.61,-0.01,0.06
mobley_8705848, CC(C)NC(C)C, N-isopropylpropan-2-amine,-3.22,-1.156,0.031,-1.829,0.035,-0.13,0.3,-1.23,-1.1,-2.34,-2.21,0.03
mobley_6248915, CCCCCCCCN, octan-1-amine,-3.65,-1.976,0.037,-2.504,0.061,-0.68,0.02,-1.17,-0.49,-1.1,-0.42,0.08
mobley_6060301, CCCCCCN, hexan-1-amine,-3.95,-2.442,0.033,-2.973,0.049,-0.92,0.08,-1.32,-0.4,-1.43,-0.51,0.09
mobley_718988, CCCCCCCN, heptan-1-amine,-3.79,-2.315,0.035,-2.85,0.066,-0.82,0.08,-1.34,-0.52,-1.49,-0.67,0.08
mobley_6917738, COCCN, 2-methoxyethanamine,-6.55,-5.199,0.045,-6.115,0.057,-3.38,0.08,-4.73,-1.35,-4.9,-1.52,0.22
mobley_1723043, C1(C(C(C1(F)F)(F)F)(F)F)(F)F, octafluorocyclobutane,3.43,2.42,0.027,2.361,0.044,-0.37,0.13,-0.16,0.21,-0.14,0.23,0.04
mobley_9185328, CCCN, propan-1-amine,-4.39,-2.623,0.026,-3.223,0.04,-1.26,0.03,-1.79,-0.53,-1.61,-0.35,0.07
mobley_1952272, C[N+](=O)[O-], nitromethane,-4.02,-2.37,0.02,-2.274,0.023,-7.57,0.12,-7.64,-0.07,-7.64,-0.07,0.02
mobley_7142697, CCCCCN, pentan-1-amine,-4.09,-2.298,0.031,-2.778,0.063,-1.07,0.05,-1.61,-0.54,-1.81,-0.74,0.07
mobley_2410897, CCN, ethanamine,-4.5,-2.776,0.023,-3.447,0.029,-1.34,0.02,-1.86,-0.52,-1.83,-0.49,0.03
mobley_6082662, c1cc(ccc1N)N(=O)=O, 4-nitroaniline,-9.82,-9.59,0.032,-10.359,0.035,-7.06,0.1,-7.6,-0.54,-7.59,-0.53,0.02
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,-8.399,0.047,-8.326,0.089,-9.96,0.18,-10.93,-0.97,-11.29,-1.33,0.16
mobley_9733743, CCCCN, butan-1-amine,-4.24,-2.51,0.028,-3.019,0.051,-1.27,0.02,-1.76,-0.49,-1.6,-0.33,0.08
mobley_2725802, CC(=O)N1CCCC1, 1-pyrrolidin-1-ylethanone,-9.8,-7.036,0.032,-6.876,0.034,-7.11,0.08,-6.95,0.16,-6.95,0.16,0.01
mobley_2751110, c1cc(ccc1[N+](=O)[O-])O, 4-nitrophenol,-10.64,-8.892,0.033,-8.72,0.037,-7.99,0.02,-8.1,-0.11,-8.09,-0.1,0.03
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,-2.138,0.046,-2.546,0.149,-7.71,0.33,-8.94,-1.23,-8.84,-1.13,0.23
mobley_7176248, CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-], trifluralin,-3.25,-2.093,0.045,-2.322,0.15,-7.42,0.19,-8.43,-1.01,-8.07,-0.65,0.24
mobley_1527293, C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O, flurbiprofen,-8.42,-10.009,0.044,-10.242,0.051,-6.26,0.13,-6.37,-0.11,-6.33,-0.07,0.04
mobley_9974966, CC(C)SC(C)C, 2-isopropylsulfanylpropane,-1.21,0.151,0.031,0.065,0.034,1.35,0.12,1.25,-0.1,1.25,-0.1,0.02
mobley_1708457, CS(=O)(=O)C, methylsulfonylmethane,-10.08,-11.305,0.031,-9.755,0.033,-13.38,0.11,-13.43,-0.05,-13.44,-0.06,0.01
mobley_3968043, C1CCC(=O)C1, cyclopentanone,-4.7,-3.419,0.028,-3.145,0.03,-2.05,0.04,-1.87,0.18,-1.86,0.19,0.01
mobley_7860938, CCCCNCCCC, N-butylbutan-1-amine,-3.24,-1.406,0.038,-1.455,0.068,-0.91,0.13,-1.24,-0.33,-0.8,0.11,0.26
mobley_2958326, CCCNCCC, N-propylpropan-1-amine,-3.65,-1.558,0.034,-1.889,0.047,-1.21,0.09,-2.01,-0.8,-2.11,-0.9,0.24
mobley_5347550, COC(C(Cl)Cl)(F)F," 2,2-dichloro-1,1-difluoro-1-methoxy-ethane",-1.12,-0.638,0.03,-0.659,0.038,-4.32,0.13,-4.47,-0.15,-4.04,-0.03,0.04
mobley_2023925, [C@@H](C(F)(F)F)(OC(F)F)Cl," 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane",0.1,-0.991,0.031,-0.593,0.078,-3,0.16,-3.78,-0.78,-3.65,-0.8,0.05
mobley_6266306, C1CNC1, azetidine,-5.56,-4.232,0.024,-3.989,0.031,-3.1,0.02,-3.44,-0.34,-3.47,-0.37,0.02
mobley_3515580, COc1ccccc1O, 2-methoxyphenol,-5.94,-5.089,0.041,-4.925,0.045,-3.74,0.52,-4.8,-1.06,-4.76,-1.02,0.05
mobley_6201330, CCCOC(=O)c1ccc(cc1)O, propyl paraben,-9.37,-9.808,0.04,-9.486,0.044,-7.4,0.13,-7.76,-0.36,-7.72,-0.32,0.04
mobley_7794077, c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F, 5-trifluoromethyluracil,-15.46,-17.375,0.037,-17.455,0.046,-13.41,0.01,-13.6,-0.19,-13.6,-0.19,0.02
mobley_2126135, CCc1ccccc1O, 2-ethylphenol,-5.66,-4.644,0.034,-6.176,0.102,-3.55,0.05,-4.75,-1.2,-4.76,-1.21,0.11
mobley_9201263, COS(=O)(=O)C, methyl methanesulfonate,-4.87,-7.77,0.03,-7.743,0.046,-7.78,0.07,-7.89,-0.11,-7.89,-0.11,0.02
mobley_6309289, C1CCNCC1, piperidine,-5.11,-3.024,0.028,-3.244,0.031,-2.87,0.08,-2.37,0.5,-2.71,0.16,0.05
mobley_7261305, NN, hydrazine,-9.3,-7.172,0.022,-7.72,0.033,-6.83,0.02,-6.85,-0.02,-6.86,-0.03,0.01
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,-0.811,0.042,-0.959,0.046,-3.19,0.13,-3.28,-0.09,-4.18,-0.06,0.02
mobley_5286200, C(CCCl)CCl," 1,4-dichlorobutane",-2.32,-0.678,0.03,-0.686,0.035,-0.23,0.3,-0.61,-0.38,-0.61,-0.32,0.05
mobley_7203421, CCCCCC(=O)N, hexanamide,-9.31,-7.868,0.035,-7.89,0.08,-7.28,0.07,-8.04,-0.76,-8.14,-0.86,0.11
mobley_5052949, CCCSCCC, 1-propylsulfanylpropane,-1.28,0.801,0.032,0.742,0.105,0.68,0.08,0.59,-0.09,0.6,-0.08,0.04
mobley_1235151, CCCCC[N+](=O)[O-], 1-nitropentane,-2.82,-1.403,0.03,-1.435,0.074,-5.71,0.07,-6.29,-0.58,-6.32,-0.61,0.05
mobley_337666, c1c(c(=O)[nH]c(=O)[nH]1)F, 5-fluorouracil,-16.92,-16.17,0.034,-16.275,0.037,-14.91,0.07,-15.59,-0.68,-15.58,-0.67,0.01
mobley_7758918, CCC(=O)O, propionic acid,-6.46,-6.446,0.028,-6.439,0.033,-4.26,0.22,-4.7,-0.44,-4.74,-0.48,0.03
mobley_5282042, CN(C)CCC=C1c2ccccc2CCc3c1cccc3, Amitriptyline,-7.43,-6.93,0.051,-8.332,0.153,-6.16,0.46,-6.85,-0.69,-7.25,-1.09,0.56
mobley_3777264, c1cc(cc(c1)[N+](=O)[O-])N, 3-nitroaniline,-8.84,-8.406,0.032,-9.12,0.037,-6.95,0.07,-7.47,-0.52,-7.47,-0.52,0.02
mobley_9838013, CCC(C)(C)O, 2-methylbutan-2-ol,-4.43,-3.269,0.03,-3.334,0.04,-2.35,0.09,-2.62,-0.27,-2.58,-0.23,0.03
mobley_1857976, C(CCl)Cl," 1,2-dichloroethane",-1.79,-0.063,0.025,-0.093,0.028,0.32,0.06,0.27,-0.05,0.18,-0.07,0.01
mobley_6358463, c1ccc(c(c1)C(F)(F)F)C(F)(F)F," 1,2-bis(trifluoromethyl)benzene",1.07,-1.441,0.032,-1.699,0.038,-1.77,0.11,-1.77,0,-1.77,0,0.02
mobley_4983965, CCSCC, ethylsulfanylethane,-1.46,0.392,0.026,0.334,0.067,0.55,0.04,0.51,-0.04,0.53,-0.02,0.02
mobley_6006813, CCCC[N+](=O)[O-], 1-nitrobutane,-3.09,-1.54,0.027,-1.442,0.072,-5.81,0.13,-6.12,-0.31,-6.14,-0.33,0.03
mobley_2049967, CCSC, methylsulfanylethane,-1.5,0.574,0.024,0.513,0.059,0.54,0.05,0.55,0.01,0.55,0.01,0.02
mobley_7912193, CCCCOC(=O)c1ccc(cc1)O, butyl paraben,-8.72,-9.007,0.042,-8.784,0.055,-7.07,0.16,-7.44,-0.37,-7.43,-0.36,0.06
mobley_9671033, CCC[N+](=O)[O-], 1-nitropropane,-3.34,-1.691,0.025,-1.809,0.053,-5.99,0.07,-6.26,-0.27,-6.29,-0.3,0.02
mobley_5494918, C(=C(F)F)(C(F)(F)F)F," 1,1,2,3,3,3-hexafluoroprop-1-ene",2.93,2.419,0.024,2.149,0.044,0.33,0.07,0.29,-0.04,0.3,-0.03,0.02
mobley_1571523, Cc1cccc(c1C)O," 2,3-dimethylphenol",-6.16,-5.55,0.033,-5.565,0.037,-4.33,0.1,-4.66,-0.33,-4.66,-0.33,0.03
mobley_5026370, c1cnccc1C#N, pyridine-4-carbonitrile,-6.02,-6.075,0.028,-6.031,0.03,-8.67,0.05,-8.8,-0.13,-8.81,-0.14,0.02
mobley_9257453, c1cc(c(cc1O)Cl)Cl," 3,4-dichlorophenol",-7.29,-5.751,0.032,-5.864,0.045,-5.53,0.06,-7.13,-1.6,-7.23,-1.66,0.12
mobley_4609460, CCOC(=O)c1ccc(cc1)O, ethyl paraben,-9.2,-10.09,0.037,-9.796,0.04,-7.53,0.05,-7.87,-0.34,-7.88,-0.35,0.04
mobley_3259411, C(C(CO)O)O, glycerol,-13.43,-11.275,0.054,-12.617,0.125,-11.51,0.07,-13.53,-2.02,-12.54,-1.03,0.35
mobley_4395315, Cc1cc(ccc1Cl)O, 4-chloro-3-methyl-phenol,-6.79,-5.777,0.032,-5.962,0.053,-5.06,0.04,-5.26,-0.2,-5.18,-0.21,0.02
mobley_590519, CCSSCC, ethyldisulfanylethane,-1.64,-1.014,0.029,-0.983,0.074,0.11,0.09,0.09,-0.02,0.09,-0.02,0.03
mobley_4780078, Cc1ccc(c(c1)C)O," 2,4-dimethylphenol",-6.01,-4.971,0.034,-6.159,0.119,-4.3,0.04,-4.72,-0.42,-4.71,-0.41,0.03
mobley_632905, CC(=O)c1ccc(cc1)OC, 1-(4-methoxyphenyl)ethanone,-4.4,-6.683,0.035,-6.683,0.039,-7.13,0.04,-7.05,0.08,-7.06,0.07,0.02
mobley_7176290, c1cc(cc(c1)O)[N+](=O)[O-], 3-nitrophenol,-9.62,-8.274,0.031,-8.283,0.066,-7.93,0.13,-8.08,-0.15,-8.02,-0.09,0.04
mobley_5467162, CC(C)(C)c1ccc(cc1)O, 4-tert-butylphenol,-5.91,-5.794,0.036,-5.795,0.039,-4.31,0.06,-4.6,-0.29,-4.6,-0.29,0.01
mobley_3663158, c1ccc2cc(ccc2c1)O, naphthalen-2-ol,-8.11,-8.358,0.034,-8.492,0.064,-6.51,0.08,-6.57,-0.06,-6.62,-0.11,0.03
mobley_8320545, CC[N+](=O)[O-], 1-nitroethane,-3.71,-1.907,0.023,-1.895,0.029,-6.1,0.02,-6.34,-0.24,-6.34,-0.24,0.02
mobley_3144334, Cc1ccc(c(c1)O)C," 2,5-dimethylphenol",-5.91,-5.382,0.032,-5.345,0.038,-4.29,0.13,-4.71,-0.42,-4.77,-0.48,0.05
mobley_8827942, c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl," 1,2,4-trichlorodibenzo-p-dioxin",-4.05,-3.934,0.038,-4.074,0.041,-2.77,0.07,-3.11,-0.34,-3.1,-0.33,0.04
mobley_2354112, CCc1cccc(c1)O, 3-ethylphenol,-6.25,-5.792,0.033,-6.114,0.051,-4.63,0.07,-4.86,-0.23,-4.86,-0.23,0.02
mobley_6190089, C(C(Cl)Cl)(Cl)Cl," 1,1,2,2-tetrachloroethane",-2.37,-0.356,0.026,-0.993,0.046,-0.68,0.19,-1.6,-0.92,-0.48,-0.04,0.01
mobley_7364468, CC1=CC(=O)CC(C1)(C)C," 3,5,5-trimethylcyclohex-2-en-1-one",-5.18,-3.948,0.034,-3.843,0.037,-3.59,0.06,-3.57,0.02,-3.56,0.03,0.01
mobley_3414356, CCCC(C)(C)O, 2-methylpentan-2-ol,-3.92,-3.113,0.031,-3.17,0.051,-2.22,0.1,-2.49,-0.27,-2.56,-0.34,0.04
mobley_1755375, Cc1cccc(c1O)C," 2,6-dimethylphenol",-5.26,-4.82,0.032,-4.847,0.035,-3.65,0.09,-4.06,-0.41,-4.05,-0.4,0.02
mobley_7378987, Cn1cnc2c1c(=O)n(c(=O)n2C)C, caffeine,-12.64,-16.785,0.04,-16.468,0.046,-15.54,0.11,-15.47,0.07,-15.53,0.01,0.04
mobley_7010316, C1CCC(CC1)O, cyclohexanol,-5.46,-4.235,0.031,-4.205,0.032,-3.75,0.3,-3.96,-0.21,-3.86,-0.11,0.05
mobley_8048190, CC(=O)N, acetamide,-9.71,-8.598,0.026,-8.672,0.029,-7.86,0.07,-8.02,-0.16,-8.02,-0.16,0.01
mobley_5948990, c1ccc(c(c1)N)[N+](=O)[O-], 2-nitroaniline,-7.37,-9.219,0.032,-9.274,0.037,-5.83,0.11,-5.7,0.13,-5.7,0.13,0.03
mobley_3264884, c1ccc2cc(ccc2c1)N, naphthalen-2-amine,-7.47,-8.328,0.034,-8.953,0.039,-5.98,0.1,-6.5,-0.52,-6.49,-0.51,0.01
mobley_3201701, Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C, pirimor,-9.41,-12.01,0.047,-12.303,0.061,-12.37,0.16,-15.2,-2.83,-15.21,-2.84,0.15
mobley_1328465, C(C(Cl)Cl)Cl," 1,1,2-trichloroethane",-1.99,-0.117,0.024,-0.043,0.027,-0.33,0.14,-0.31,0.02,-0.41,-0.17,0.01
mobley_3034976, CC(=O)O, acetic acid,-6.69,-12.425,0.029,-13.251,0.042,-4.93,0.2,-5.21,-0.28,-5.22,-0.29,0.01
mobley_1363784, Cc1cc(cnc1)C," 3,5-dimethylpyridine",-4.84,-3.121,0.03,-3.038,0.031,-3.34,0.04,-3.43,-0.09,-3.42,-0.08,0.02
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,-1.449,0.04,-1.476,0.044,-3.52,0.04,-3.65,-0.13,-4.21,-0.13,0.02
mobley_4371692, c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N," 1-amino-4-hydroxy-9,10-anthracenedione",-9.53,-11.756,0.049,-11.967,0.055,-12.25,0.04,-12.12,0.13,-12.12,0.13,0.02
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",-4.4,-1.486,0.042,-1.625,0.048,-3.75,0.17,-4.02,-0.27,-4.62,-0.28,0.02
mobley_8449031, CCN(CC)CC," N,N-diethylethanamine",-3.22,-0.482,0.031,-1.967,0.048,-1.91,0.37,-3.12,-1.21,-2.69,-0.78,0.11
mobley_7913234, CCCCOC[C@H](C)O, 1-butoxy-2-propanol,-5.73,-3.915,0.042,-4.195,0.081,-4.54,0.08,-4.86,-0.32,-4.73,-0.19,0.12
mobley_4603202, C(CCl)OCCCl, 1-chloro-2-(2-chloroethoxy)ethane,-4.23,-2.523,0.042,-2.439,0.048,-3.01,0.19,-3.86,-0.85,-3.94,-0.99,0.16
mobley_2099370, C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O, ketoprofen,-10.78,-13.397,0.047,-13.47,0.062,-10.12,0.08,-10.1,0.02,-10.04,0.08,0.04
mobley_6727159, C(CO[N+](=O)[O-])O, 2-(nitrooxy)ethan-1-ol,-8.18,-6.289,0.031,-7.494,0.082,-6.93,0.07,-6.79,0.14,-6.65,0.28,0.12
mobley_2659552, Cc1ccc(cc1)C(=O)N(C)C," N,N-4-trimethylbenzamide",-9.76,-7.632,0.038,-7.347,0.042,-8.91,0.11,-8.66,0.25,-8.66,0.25,0.02
mobley_2371092, Cc1ccncc1C," 3,4-dimethylpyridine",-5.22,-3.426,0.029,-3.429,0.031,-4.2,0.04,-4.38,-0.18,-4.38,-0.18,0.02
mobley_3105103, Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl, terbacil,-11.14,-13.633,0.041,-13.713,0.05,-10.58,0.27,-10.59,-0.01,-10.59,0.01,0.03
mobley_5760563, COS(=O)(=O)OC, dimethyl sulfate,-5.1,-7.296,0.031,-7.467,0.04,-6.8,0.08,-6.58,0.22,-6.86,-0.06,0.16
mobley_8578590, CS(=O)C, methylsulfinylmethane,-9.28,-7.082,0.026,-7.565,0.031,-10.78,0.13,-10.63,0.15,-10.64,0.14,0.01
mobley_5692472, CNC, N-methylmethanamine,-4.29,-2.522,0.022,-2.984,0.025,-3.18,0.01,-3.4,-0.22,-3.4,-0.22,0.01
mobley_8052240, c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N," 1-amino-9,10-anthracenedione",-9.44,-12.775,0.041,-13.227,0.05,-11.45,0.07,-11.48,-0.03,-11.49,-0.04,0.02
mobley_9897248, CC(=CCC/C(=C\CO)/C)C," (2Z)-3,7-dimethylocta-2,6-dien-1-ol",-4.78,-3.02,0.039,-2.974,0.157,-4.28,0.28,-4.62,-0.34,-4.53,-0.25,0.07
mobley_4845722, c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl, hexachlorobenzene,-2.33,0.042,0.033,-0.164,0.041,-1.87,0.1,-1.98,-0.11,-2.77,-0.1,0.02
mobley_7988076, c1cc(ccc1C=O)O, 4-hydroxybenzaldehyde,-8.83,-10.568,0.033,-10.427,0.037,-8.13,0.11,-8.34,-0.21,-8.37,-0.24,0.02
mobley_5880265, CCCCOCCO, 2-butoxyethanol,-6.25,-4.303,0.037,-4.94,0.062,-5.59,0.09,-5.79,-0.2,-5.75,-0.16,0.05
mobley_4463913, CC(OC(=O)C)OC(=O)C, 1-acetoxyethyl acetate,-4.97,-7.349,0.036,-7.686,0.074,-6.45,0.22,-6.99,-0.54,-7,-0.55,0.14
mobley_6474572, C=CCl, chloroethylene,-0.59,1.088,0.019,1.049,0.021,0.28,0.08,0.25,-0.03,0.25,-0.03,0.01
mobley_2850833, c1ccc(c(c1)C=O)O, 2-hydroxybenzaldehyde,-4.68,-8.259,0.039,-0.792,0.072,-6.13,0.05,-11.49,-5.36,-6.77,-0.64,0.16
mobley_8823527, c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl," 1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene",-3.61,-1.72,0.039,-1.74,0.044,-3.49,0.05,-3.63,-0.14,-3.96,-0.14,0.02
mobley_6198745, CC(=O)OCC(COC(=O)C)OC(=O)C," 2,3-diacetoxypropyl acetate",-8.84,-12.171,0.065,-12.138,0.124,-10.5,0.11,-11.27,-0.77,-10.77,-0.27,0.21
mobley_1743409, CCOC(=O)CCC(=O)OCC, diethyl butanedioate,-5.71,-7.609,0.059,-7.871,0.08,-7.27,0.11,-7.49,-0.22,-7.48,-0.21,0.04
mobley_8882696, C1CCOC1, tetrahydrofuran,-3.47,-1.807,0.025,-1.749,0.027,-2.72,0.05,-2.83,-0.11,-2.82,-0.1,0.01
mobley_3686115, CCOC(C)OCC," 1,1-diethoxyethane",-3.28,-1.287,0.037,-1.819,0.064,-2.69,0.11,-3.13,-0.44,-3.16,-0.47,0.05
mobley_5003962, c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N," 2-amino-9,10-anthraquinone",-11.53,-14.298,0.042,-14.806,0.045,-13.35,0.04,-13.7,-0.35,-13.71,-0.36,0.01
mobley_4687447, CCCOCCO, 2-propoxyethanol,-6.4,-4.195,0.035,-5.514,0.047,-5.8,0.07,-6.07,-0.27,-6.14,-0.34,0.06
mobley_4936555, Cc1cccc(c1C)Nc2ccccc2C(=O)O," 2-(2,3-dimethylphenyl)aminobenzoic acid",-6.78,-9.418,0.047,-8.767,0.125,-6.76,0.11,-6.33,0.43,-5.67,1.09,0.17
mobley_7415647, CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]," N,N-dimethyl-4-nitro-benzamide",-11.95,-9.792,0.038,-9.531,0.041,-11.84,0.28,-11.66,0.18,-11.64,0.2,0.02
mobley_9626434, CCOCCO, 2-ethoxyethanol,-6.69,-4.66,0.033,-5.228,0.042,-6.13,0.03,-6.33,-0.2,-6.37,-0.24,0.05
mobley_4850657, CS(=O)(=O)Cl, methanesulfonyl chloride,-4.87,-6.84,0.027,-5.857,0.029,-4.32,0.08,-4.3,0.02,-4.07,0.01,0.01
mobley_9913368, C(=C/Cl)\Cl," (E)-1,2-dichloroethylene",-0.78,0.963,0.021,0.908,0.023,-0.18,0.04,-0.22,-0.04,-0.37,-0.04,0.03
mobley_5600967, CN(C)C(=O)c1ccc(cc1)OC," 4-methoxy-N,N-dimethyl-benzamide",-11.01,-9.121,0.039,-8.994,0.048,-10.86,0.16,-10.65,0.21,-10.65,0.21,0.02
mobley_3323117, C1CC[S+2](C1)([O-])[O-], sulfolane,-8.61,-10.674,0.031,-9.673,0.037,-9.89,0.07,-10.06,-0.17,-10.06,-0.17,0.02
mobley_3325209, COC(c1ccccc1)(OC)OC, trimethoxymethylbenzene,-4.04,-5.722,0.038,-6.277,0.063,-3.88,0.11,-4.21,-0.33,-4.2,-0.32,0.04
mobley_5816127, COCCO, 2-methoxyethanol,-6.62,-4.803,0.031,-5.986,0.043,-6.15,0.04,-6.32,-0.17,-6.32,-0.17,0.04
mobley_9794857, CC(C)(C)OC, 2-methoxy-2-methyl-propane,-2.21,-0.549,0.028,-0.536,0.029,-1.82,0.06,-1.74,0.08,-1.74,0.08,0.01
mobley_7017274, c1ccc2c(c1)ccc3c2cccc3, phenanthrene,-3.88,-5.595,0.035,-5.472,0.039,-3.94,0.13,-3.82,0.12,-3.82,0.12,0.01
mobley_5732611, Cc1c[nH]cn1, 4-methyl-1H-imidazole,-10.27,-8.058,0.027,-8.049,0.032,-11.11,0.04,-11.18,-0.07,-11.19,-0.08,0.01
mobley_646007, C1CCNC1, pyrrolidine,-5.48,-3.61,0.026,-3.818,0.028,-5.27,0.06,-5.59,-0.32,-5.59,-0.32,0.02
mobley_6854178, CC(C)OC=O, isopropyl formate,-2.02,-3.777,0.033,-2.123,0.106,-2.76,0.04,-2.79,-0.03,-2.81,-0.05,0.01
mobley_951560, C1CNCCN1, piperazine,-7.4,-9.114,0.032,-9.368,0.035,-7.24,0.37,-7.56,-0.32,-7.61,-0.37,0.05
mobley_2577969, c1cc2ccc3cccc4c3c2c(c1)cc4, pyrene,-4.52,-7.261,0.037,-7.107,0.041,-4.91,0.05,-4.79,0.12,-4.79,0.12,0.01
mobley_9073553, CSC, methylsulfanylmethane,-1.61,0.666,0.022,0.619,0.024,-1.5,0.07,-1.36,0.14,-1.37,0.13,0.01
mobley_7455579, CC(C)COC=O, isobutyl formate,-2.22,-3.879,0.034,-2.174,0.064,-2.17,0.09,-2.3,-0.13,-2.2,-0.03,0.03
mobley_242480, c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N," 1,4-diamino-9,10-anthracenedione",-11.85,-16.003,0.043,-16.871,0.05,-13.13,0.17,-13.63,-0.5,-13.64,-0.51,0.02
mobley_8124669, CCc1cccc(c1N(COC)C(=O)CCl)CC, alachlor,-8.21,-6.042,0.047,-5.127,0.113,-8.91,0.23,-9.79,-0.88,-9.96,-1.35,0.18
mobley_1396156, c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O, pentachloronitrobenzene,-5.22,-1.446,0.034,-1.514,0.038,-6.14,0.08,-6.43,-0.29,-7.42,-0.29,0.02
mobley_5499659, Cn1ccnc1, 1-methylimidazole,-8.41,-6.07,0.027,-6.125,0.032,-8.58,0.05,-8.59,-0.01,-8.57,0.01,0.02
mobley_6843802, c1ccc(cc1)O[C@@H](C(F)F)F," 1,2,2-trifluoroethoxybenzene",-1.29,-3.276,0.038,-2.705,0.083,-1.61,0.22,-2.12,-0.51,-2.26,-0.65,0.05
mobley_5200358, CC(C)(/C=N\OC(=O)NC)SC, aldicarb,-9.84,-7.552,0.055,-8.23,0.131,-10.5,0.83,-12.63,-2.13,-11.22,-0.72,0.19
mobley_8754702, CCCOC=O, propyl formate,-2.48,-4.286,0.033,-3.138,0.061,-2.83,0.04,-2.92,-0.09,-3,-0.17,0.03