| iupac,smiles,expt,calc | |
| "4-methoxy-N,N-dimethyl-benzamide",CN(C)C(=O)c1ccc(cc1)OC,-11.01,-9.625 | |
| methanesulfonyl chloride,CS(=O)(=O)Cl,-4.87,-6.219 | |
| 2-ethylpyrazine,CCc1cnccn1,-5.45,-5.809 | |
| heptan-1-ol,CCCCCCCO,-4.21,-2.917 | |
| "3,5-dimethylphenol",Cc1cc(cc(c1)O)C,-6.27,-5.444 | |
| "2,3-dimethylbutane",CC(C)C(C)C,2.34,2.468 | |
| "1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@@H]1C,1.58,1.685 | |
| butan-2-ol,CC[C@H](C)O,-4.62,-3.145 | |
| dibromomethane,C(Br)Br,-1.96,-0.405 | |
| 2-ethylpyridine,CCc1ccccn1,-4.33,-3.31 | |
| ethyl pentanoate,CCCCC(=O)OCC,-2.49,-3.11 | |
| benzenethiol,c1ccc(cc1)S,-2.55,-1.501 | |
| indane,c1ccc2c(c1)CCC2,-1.46,-1.752 | |
| ethoxybenzene,CCOc1ccccc1,-2.22,-2.254 | |
| 4-bromophenol,c1cc(ccc1O)Br,-5.85,-5.833 | |
| "2,2-dimethylpentane",CCCC(C)(C)C,2.88,2.686 | |
| 2-acetoxyethyl acetate,CC(=O)OCCOC(=O)C,-6.34,-8.292 | |
| methyl cyclopropanecarboxylate,COC(=O)C1CC1,-4.1,-3.604 | |
| benzonitrile,c1ccc(cc1)C#N,-4.1,-3.238 | |
| pentanenitrile,CCCCC#N,-3.52,-2.147 | |
| 2-methylpropan-2-ol,CC(C)(C)O,-4.47,-3.288 | |
| "2,4-dimethylpentan-3-one",CC(C)C(=O)C(C)C,-2.74,-2.629 | |
| propanal,CCC=O,-3.43,-3.148 | |
| "N,N-dimethylformamide",CN(C)C=O,-7.81,-6.932 | |
| p-xylene,Cc1ccc(cc1)C,-0.8,-0.658 | |
| "2-(2,3-dimethylphenyl)aminobenzoic acid",Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78,-7.665 | |
| "N,N-dimethylbenzamide",CN(C)C(=O)c1ccccc1,-9.29,-8.113 | |
| N-ethylethanamine,CCNCC,-4.07,-2.986 | |
| 4-tert-butylphenol,CC(C)(C)c1ccc(cc1)O,-5.91,-5.543 | |
| isopentyl formate,CC(C)CCOC=O,-2.13,-3.414 | |
| decan-1-ol,CCCCCCCCCCO,-3.64,-2.446 | |
| ethyl propanoate,CCC(=O)OCC,-2.68,-3.221 | |
| nonane,CCCCCCCCC,3.13,3.221 | |
| N-methylacetamide,CC(=O)NC,-10.0,-8.276 | |
| non-1-ene,CCCCCCCC=C,2.06,2.995 | |
| naphthalen-2-ol,c1ccc2cc(ccc2c1)O,-8.11,-7.849 | |
| "1,2,4-trichlorobenzene",c1cc(c(cc1Cl)Cl)Cl,-1.12,-0.117 | |
| "(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol",C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62,-18.162 | |
| methyl butanoate,CCCC(=O)OC,-2.83,-3.552 | |
| azetidine,C1CNC1,-5.56,-3.861 | |
| N-propylpropan-1-amine,CCCNCCC,-3.65,-2.233 | |
| aniline,c1ccc(cc1)N,-5.49,-5.543 | |
| tetrafluoromethane,C(F)(F)(F)F,3.12,2.489 | |
| 2-methylbutan-1-ol,CC[C@@H](C)CO,-4.42,-2.995 | |
| 2-iodophenol,c1ccc(c(c1)O)I,-6.2,-3.221 | |
| "2,6-dimethoxyphenol",COc1cccc(c1O)OC,-6.96,-7.393 | |
| but-1-yne,CCC#C,-0.16,0.284 | |
| trifluoromethylbenzene,c1ccc(cc1)C(F)(F)F,-0.25,-0.57 | |
| "2,3-dichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,-3.56,-3.59 | |
| octan-1-amine,CCCCCCCCN,-3.65,-2.589 | |
| ammonia,N,-4.29,-4.018 | |
| "1,2-bis(trifluoromethyl)benzene",c1ccc(c(c1)C(F)(F)F)C(F)(F)F,1.07,-1.441 | |
| methyl paraben,COC(=O)c1ccc(cc1)O,-9.51,-9.785 | |
| pentylbenzene,CCCCCc1ccccc1,-0.23,-0.094 | |
| 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one,c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43,-16.039 | |
| butadiene,C=CC=C,0.56,1.955 | |
| "N,N-dimethylmethanamine",CN(C)C,-3.2,-2.636 | |
| hexanamide,CCCCCC(=O)N,-9.31,-8.103 | |
| "1-(2-hydroxyethylamino)-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,-14.21,-13.599 | |
| 2-(nitrooxy)ethan-1-ol,C(CO[N+](=O)[O-])O,-8.18,-6.676 | |
| octan-2-one,CCCCCCC(=O)C,-2.88,-2.758 | |
| 1-methylpiperazine,CN1CCNCC1,-7.77,-8.173 | |
| "9,10-dihydroanthracene",c1ccc2c(c1)Cc3ccccc3C2,-3.78,-4.304 | |
| "1,1-dichloroethane",CC(Cl)Cl,-0.84,0.187 | |
| acenaphthene,c1cc2cccc3c2c(c1)CC3,-3.15,-4.198 | |
| 1-bromooctane,CCCCCCCCBr,0.52,1.352 | |
| 5-bromouracil,c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17,-17.298 | |
| n-butane,CCCC,2.1,2.588 | |
| chloromethane,CCl,-0.55,0.764 | |
| 1-bromo-2-methyl-propane,CC(C)CBr,-0.03,0.756 | |
| 2-isopropylsulfanylpropane,CC(C)SC(C)C,-1.21,0.14 | |
| heptane,CCCCCCC,2.67,2.925 | |
| bromacil,CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73,-14.496 | |
| diiodomethane,C(I)I,-2.49,-1.882 | |
| "N,N-dipropyl(propylsulfanyl)formamide",CCCN(CCC)C(=O)SCCC,-4.13,-4.569 | |
| nitromethane,C[N+](=O)[O-],-4.02,-2.075 | |
| methoxyethane,CCOC,-2.1,-0.71 | |
| "2-chloro-1,1,1-trimethoxy-ethane",COC(CCl)(OC)OC,-4.59,-3.638 | |
| isobutane,CC(C)C,2.3,2.535 | |
| 3-methylbutanoic acid,CC(C)CC(=O)O,-6.09,-8.844 | |
| "2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate",CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,-7.07,-9.029 | |
| 1-chloropropane,CCCCl,-0.33,0.973 | |
| 1-propylsulfanylpropane,CCCSCCC,-1.28,0.64 | |
| hexan-3-ol,CCC[C@H](CC)O,-4.06,-2.585 | |
| acetonitrile,CC#N,-3.88,-2.789 | |
| "N-methyl-N-(2,2,2-trifluoroethyl)aniline",CN(CC(F)(F)F)c1ccccc1,-1.92,-3.964 | |
| "2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1,-1.156 | |
| "hexa-1,5-diene",C=CCCC=C,1.01,2.487 | |
| m-xylene,Cc1cccc(c1)C,-0.83,-0.697 | |
| methyl acetate,CC(=O)OC,-3.13,-3.83 | |
| trimethoxymethylbenzene,COC(c1ccccc1)(OC)OC,-4.04,-5.559 | |
| ethyl benzoate,CCOC(=O)c1ccccc1,-3.64,-4.597 | |
| propanethiol,CCCS,-1.1,-0.182 | |
| heptan-2-one,CCCCCC(=O)C,-3.04,-2.945 | |
| carbofuran,CC1(Cc2cccc(c2O1)OC(=O)NC)C,-9.61,-11.126 | |
| benzyl bromide,c1ccc(cc1)CBr,-2.38,-1.853 | |
| ethyl hexanoate,CCCCCC(=O)OCC,-2.23,-2.929 | |
| 4-methylmorpholine,CN1CCOCC1,-6.32,-5.774 | |
| "1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,-4.38,-0.705 | |
| caffeine,Cn1cnc2c1c(=O)n(c(=O)n2C)C,-12.64,-17.621 | |
| N-methylmethanamine,CNC,-4.29,-2.991 | |
| "1,1,2,3,3,3-hexafluoroprop-1-ene",C(=C(F)F)(C(F)(F)F)F,2.93,2.305 | |
| piperidine,C1CCNCC1,-5.11,-3.873 | |
| phenanthrene,c1ccc2c(c1)ccc3c2cccc3,-3.88,-5.264 | |
| iodomethane,CI,-0.89,-0.641 | |
| "3,5-dichloro-2,6-dimethoxyphenol",COc1c(cc(c(c1O)OC)Cl)Cl,-6.44,-5.98 | |
| "(E)-1,2-dichloroethylene",C(=C/Cl)\Cl,-0.78,1.024 | |
| n-pentane,CCCCC,2.3,2.673 | |
| butanenitrile,CCCC#N,-3.64,-2.287 | |
| 2-isobutylpyrazine,CC(C)Cc1cnccn1,-5.04,-5.495 | |
| "1,2,3,4-tetrachloro-5-phenyl-benzene",c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.48,-1.31 | |
| "2,3-dimethylpentane",CC[C@@H](C)C(C)C,2.52,2.625 | |
| 4-methylpentan-2-ol,C[C@H](CC(C)C)O,-3.73,-2.907 | |
| "1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene",c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.17,-0.822 | |
| "1,1-dichloroethylene",C=C(Cl)Cl,0.25,1.108 | |
| 2-methylpropan-1-ol,CC(C)CO,-4.5,-3.13 | |
| propyl propanoate,CCCOC(=O)CC,-2.44,-2.453 | |
| hexachloroethane,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-0.64,0.885 | |
| methylsulfanylbenzene,CSc1ccccc1,-2.73,-1.325 | |
| 2-ethylphenol,CCc1ccccc1O,-5.66,-4.768 | |
| 2-chloro-2-methyl-propane,CC(C)(C)Cl,1.09,0.826 | |
| isoprene,CC(=C)C=C,0.68,1.824 | |
| 1-isopropyl-4-methyl-benzene,Cc1ccc(cc1)C(C)C,-0.68,-0.456 | |
| 1-methylimidazole,Cn1ccnc1,-8.41,-6.282 | |
| ethylene glycol,C(CO)O,-9.3,-7.266 | |
| 6-chlorouracil,c1c(=O)[nH]c(=O)[nH]c1Cl,-15.83,-15.128 | |
| 2-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3ccc(cc3O2)Cl,-3.1,-4.054 | |
| hexanoic acid,CCCCCC(=O)O,-6.21,-7.878 | |
| "2,4-dimethylpyridine",Cc1ccnc(c1)C,-4.86,-3.282 | |
| cyclohexene,C1CCC=CC1,0.14,1.175 | |
| "1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,-3.04,-1.083 | |
| quinone,C1=CC(=O)C=CC1=O,-6.5,-6.96 | |
| methyl 2-chloroacetate,COC(=O)CCl,-4.0,-3.816 | |
| butanal,CCCC=O,-3.18,-3.044 | |
| ethylbenzene,CCc1ccccc1,-0.79,-0.606 | |
| "1,1,2-trichloroethylene",C(=C(Cl)Cl)Cl,-0.44,0.818 | |
| cyanuric acid,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,-18.06,-21.762 | |
| 2-chloropyridine,c1ccnc(c1)Cl,-4.39,-3.873 | |
| 3-chloroprop-1-ene,C=CCCl,-0.57,0.944 | |
| 1-(p-tolyl)ethanone,Cc1ccc(cc1)C(=O)C,-4.7,-4.91 | |
| formaldehyde,C=O,-2.75,-3.155 | |
| 1-pyrrolidin-1-ylethanone,CC(=O)N1CCCC1,-9.8,-7.831 | |
| "1,1,1-trimethoxyethane",CC(OC)(OC)OC,-4.42,-3.7 | |
| butylbenzene,CCCCc1ccccc1,-0.4,-0.227 | |
| "N,N-dimethylaniline",CN(C)c1ccccc1,-3.45,-4.426 | |
| "1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene",c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,-2.98,0.76 | |
| "1,1,2-trichloroethane",C(C(Cl)Cl)Cl,-1.99,-0.384 | |
| N-methylaniline,CNc1ccccc1,-4.69,-5.719 | |
| isopropyl acetate,CC(C)OC(=O)C,-2.64,-3.371 | |
| benzene,c1ccccc1,-0.9,-0.806 | |
| "1,2,3-trichlorobenzene",c1cc(c(c(c1)Cl)Cl)Cl,-1.24,-0.51 | |
| "1,2,4-trichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,-4.05,-3.16 | |
| "2,3-dimethylbuta-1,3-diene",CC(=C)C(=C)C,0.4,1.862 | |
| hex-1-ene,CCCCC=C,1.58,2.628 | |
| hydrogen sulfide,S,-0.7,-1.135 | |
| "2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine",CCNc1nc(nc(n1)SC)NC(C)C,-7.65,-10.552 | |
| butyl paraben,CCCCOC(=O)c1ccc(cc1)O,-8.72,-8.771 | |
| hexyl acetate,CCCCCCOC(=O)C,-2.26,-2.219 | |
| cyclopentanone,C1CCC(=O)C1,-4.7,-3.889 | |
| pentanoic acid,CCCCC(=O)O,-6.16,-9.053 | |
| bromoethane,CCBr,-0.74,0.487 | |
| "2,6-dimethylnaphthalene",Cc1ccc2cc(ccc2c1)C,-2.63,-2.848 | |
| 1-chloro-2-phenyl-benzene,c1ccc(cc1)c2ccccc2Cl,-2.69,-2.508 | |
| 1-methylcyclohexene,CC1=CCCCC1,0.67,1.338 | |
| hexyl nitrate,CCCCCCO[N+](=O)[O-],-1.66,-1.596 | |
| bromoform,C(Br)(Br)Br,-2.13,-0.531 | |
| 4-ethylphenol,CCc1ccc(cc1)O,-6.13,-5.453 | |
| 2-propoxyethanol,CCCOCCO,-6.4,-3.94 | |
| 5-iodouracil,c1c(c(=O)[nH]c(=O)[nH]1)I,-18.72,-17.742 | |
| butyric acid,CCCC(=O)O,-6.35,-9.434 | |
| "1,1,1-trifluoro-2,2,2-trimethoxyethane",COC(C(F)(F)F)(OC)OC,-0.8,-2.319 | |
| "(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol",C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,-20.52,-14.148 | |
| bromo-trifluoro-methane,C(F)(F)(F)Br,1.79,1.564 | |
| butan-1-ol,CCCCO,-4.72,-3.232 | |
| fluorobenzene,c1ccc(cc1)F,-0.8,-0.041 | |
| ethyl acetate,CCOC(=O)C,-2.94,-3.745 | |
| isobutyl 2-methylpropanoate,CC(C)COC(=O)C(C)C,-1.69,-2.58 | |
| heptachlor,C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-2.55,-0.974 | |
| pentan-3-one,CCC(=O)CC,-3.41,-3.05 | |
| "methyl 2,2,2-trifluoroacetate",COC(=O)C(F)(F)F,-1.1,-1.353 | |
| "1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene",c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,-4.4,-0.805 | |
| acetylsalicylic acid,CC(=O)Oc1ccccc1C(=O)O,-9.94,-9.399 | |
| "3,3-dimethylbutan-2-one",CC(=O)C(C)(C)C,-3.11,-3.234 | |
| 4-ethylpyridine,CCc1ccncc1,-4.73,-3.19 | |
| "2,7-dichlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,-3.67,-3.321 | |
| methylcyclopentane,CC1CCCC1,1.59,1.785 | |
| 2-methyltetrahydrofuran,C[C@H]1CCCO1,-3.3,-1.984 | |
| naphthalen-1-yl N-methylcarbamate,CNC(=O)Oc1cccc2c1cccc2,-9.45,-10.436 | |
| anthracene,c1ccc2cc3ccccc3cc2c1,-3.95,-5.187 | |
| dichloromethane,C(Cl)Cl,-1.31,0.038 | |
| "methyl 2,2-dimethylpropanoate",CC(C)(C)C(=O)OC,-2.4,-3.304 | |
| trichloro(nitro)methane,C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45,-0.379 | |
| sulfolane,C1CC[S+2](C1)([O-])[O-],-8.61,-9.624 | |
| "2,6-dimethylphenol",Cc1cccc(c1O)C,-5.26,-4.308 | |
| "1,4-diamino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,-11.85,-15.252 | |
| nonan-2-one,CCCCCCCC(=O)C,-2.49,-2.563 | |
| butan-1-amine,CCCCN,-4.24,-2.961 | |
| ethyl butanoate,CCCC(=O)OCC,-2.49,-3.381 | |
| 4-methylaniline,Cc1ccc(cc1)N,-5.57,-5.494 | |
| 1-iodohexane,CCCCCCI,0.08,0.043 | |
| "1,1,2-trichloro-1,2,2-trifluoro-ethane",C(C(F)(Cl)Cl)(F)(F)Cl,1.77,1.691 | |
| trimethyl phosphate,COP(=O)(OC)OC,-8.7,-10.642 | |
| "1,3-dichlorobenzene",c1cc(cc(c1)Cl)Cl,-0.98,-0.11 | |
| "1,3-dimethylnaphthalene",Cc1cc(c2ccccc2c1)C,-2.47,-2.995 | |
| chlorpyrifos,CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,-5.04,-9.625 | |
| "2-chloro-1,1,1-trifluoro-ethane",C(C(F)(F)F)Cl,0.06,0.233 | |
| ethylene,C=C,1.28,2.328 | |
| 1-iodopentane,CCCCCI,-0.14,-0.111 | |
| trimethoxymethane,COC(OC)OC,-4.42,-4.625 | |
| decane,CCCCCCCCCC,3.16,3.335 | |
| "1,2-dinitroxypropane",C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],-4.95,-5.646 | |
| 3-methyl-1H-indole,Cc1c[nH]c2c1cccc2,-5.88,-8.161 | |
| cyclohexane,C1CCCCC1,1.23,1.503 | |
| "(2E)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C/CO)/C)C,-4.45,-2.518 | |
| cumene,CC(C)c1ccccc1,-0.3,-0.674 | |
| "2,3,4-trimethylpentane",CC(C)C(C)C(C)C,2.56,2.674 | |
| 3-methylbutan-2-one,CC(C)C(=O)C,-3.24,-3.078 | |
| N-butylbutan-1-amine,CCCCNCCCC,-3.24,-2.076 | |
| "1,2,3,4-tetrachlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.81,-2.775 | |
| cyclohexanamine,C1CCC(CC1)N,-4.59,-3.953 | |
| chloro-difluoro-methane,C(F)(F)Cl,-0.5,-0.067 | |
| 1-(3-pyridyl)ethanone,CC(=O)c1cccnc1,-8.26,-7.844 | |
| prop-1-yne,CC#C,-0.48,0.065 | |
| nonanal,CCCCCCCCC=O,-2.07,-2.336 | |
| propionic acid,CCC(=O)O,-6.46,-9.088 | |
| chloroform,C(Cl)(Cl)Cl,-1.08,0.285 | |
| "1,2,3-trimethylbenzene",Cc1cccc(c1C)C,-1.21,-0.883 | |
| methane,C,2.0,2.446 | |
| pyridine,c1ccncc1,-4.69,-3.508 | |
| "2,5-dimethyltetrahydrofuran",C[C@H]1CC[C@@H](O1)C,-2.92,-1.787 | |
| 4-methyl-2-methoxyphenol,Cc1ccc(c(c1)OC)O,-5.8,-4.547 | |
| chlordane,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,-3.44,-3.23 | |
| toluene,Cc1ccccc1,-0.9,-0.79 | |
| isobutyl formate,CC(C)COC=O,-2.22,-3.458 | |
| ethyl paraben,CCOC(=O)c1ccc(cc1)O,-9.2,-9.535 | |
| "1,2-diethoxyethane",CCOCCOCC,-3.54,-3.42 | |
| pentyl propanoate,CCCCCOC(=O)CC,-2.11,-2.176 | |
| 4-propylphenol,CCCc1ccc(cc1)O,-5.21,-5.211 | |
| 2-methylbut-2-ene,CC=C(C)C,1.31,2.272 | |
| "1,2-dichloroethane",C(CCl)Cl,-1.79,-0.363 | |
| "3,3-dimethylpentane",CCC(C)(C)CC,2.56,2.593 | |
| "2,6-dimethylpyridine",Cc1cccc(n1)C,-4.59,-3.443 | |
| "2,2-dichloro-1,1-difluoro-1-methoxy-ethane",COC(C(Cl)Cl)(F)F,-1.12,-0.685 | |
| 2-ethoxyethyl acetate,CCOCCOC(=O)C,-5.31,-5.751 | |
| pyridine-3-carbaldehyde,c1cc(cnc1)C=O,-7.1,-7.425 | |
| 2-methylbutan-2-ol,CCC(C)(C)O,-4.43,-2.933 | |
| 1-methylpyrrole,Cn1cccc1,-2.89,-2.374 | |
| dimethoxymethane,COCOC,-2.93,-3.221 | |
| pentan-3-ol,CCC(CC)O,-4.35,-2.786 | |
| undecan-2-one,CCCCCCCCCC(=O)C,-2.15,-2.201 | |
| 1-bromo-2-chloro-ethane,C(CBr)Cl,-1.95,-0.8 | |
| "3,5,5-trimethylcyclohex-2-en-1-one",CC1=CC(=O)CC(C1)(C)C,-5.18,-4.088 | |
| iodoethane,CCI,-0.74,-0.609 | |
| 4-propylguaiacol,CCCc1ccc(c(c1)OC)O,-5.26,-4.127 | |
| 2-bromopropane,CC(C)Br,-0.48,0.448 | |
| 1-bromo-4-methyl-benzene,Cc1ccc(cc1)Br,-1.39,-0.894 | |
| 4-hydroxybenzonitrile,c1cc(ccc1C#N)O,-10.17,-8.39 | |
| methylsulfonylmethane,CS(=O)(=O)C,-10.08,-10.559 | |
| 3-ethylphenol,CCc1cccc(c1)O,-6.25,-5.272 | |
| "(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol",CC1=CC[C@H](C[C@@H]1O)C(=C)C,-4.44,-3.257 | |
| "1,4-dibromobenzene",c1cc(ccc1Br)Br,-2.3,-1.091 | |
| dicamba,COc1c(ccc(c1C(=O)O)Cl)Cl,-9.86,-8.658 | |
| pent-2-ene,CC/C=C\C,1.31,2.374 | |
| ethane,CC,1.83,2.465 | |
| "1,2-dimethoxybenzene",COc1ccccc1OC,-5.33,-4.055 | |
| pyridine-3-carbonitrile,c1cc(cnc1)C#N,-6.75,-5.582 | |
| "3,4-dichlorophenol",c1cc(c(cc1O)Cl)Cl,-7.29,-5.139 | |
| anisole,COc1ccccc1,-2.45,-2.318 | |
| "2,5-dimethylphenol",Cc1ccc(c(c1)O)C,-5.91,-5.014 | |
| "1,4-dichlorobenzene",c1cc(ccc1Cl)Cl,-1.01,-0.19 | |
| chloro-fluoro-methane,C(F)Cl,-0.77,-0.171 | |
| pent-1-ene,CCCC=C,1.68,2.532 | |
| "1,2,3,4-tetrachlorobenzene",c1cc(c(c(c1Cl)Cl)Cl)Cl,-1.34,-0.304 | |
| hept-1-yne,CCCCCC#C,0.6,0.639 | |
| decan-2-one,CCCCCCCCC(=O)C,-2.34,-2.573 | |
| [2-benzhydryloxyethyl]-dimethyl-amine,CN(C)CCOC(c1ccccc1)c2ccccc2,-9.34,-7.873 | |
| cyclohexanone,C1CCC(=O)CC1,-4.91,-4.18 | |
| pyridine-4-carbaldehyde,c1cnccc1C=O,-7.0,-7.338 | |
| 1-chloro-2-(2-chloroethoxy)ethane,C(CCl)OCCCl,-4.23,-2.248 | |
| 3-chloropyridine,c1cc(cnc1)Cl,-4.01,-2.767 | |
| bromomethane,CBr,-0.82,0.46 | |
| methanol,CO,-5.1,-3.491 | |
| "1,3-dichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,-2.28,-1.226 | |
| 1-methylpiperidine,CN1CCCCC1,-3.88,-3.467 | |
| octanal,CCCCCCCC=O,-2.29,-2.57 | |
| "(2S,5R)-2-isopropyl-5-methylcyclohexanone",C[C@@H]1CC[C@H](C(=O)C1)C(C)C,-2.53,-3.523 | |
| "(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,-25.47,-18.095 | |
| fluoromethane,CF,-0.22,0.881 | |
| dibenzo-p-dioxin,c1ccc2c(c1)Oc3ccccc3O2,-3.15,-4.9 | |
| 2-methylaniline,Cc1ccccc1N,-5.53,-5.325 | |
| 1-bromobutane,CCCCBr,-0.4,0.705 | |
| 4-methylpyridine,Cc1ccncc1,-4.93,-3.343 | |
| "1,1,2,2-tetrachloroethylene",C(=C(Cl)Cl)(Cl)Cl,0.1,1.328 | |
| 2-bromo-2-methyl-propane,CC(C)(C)Br,0.84,0.438 | |
| "1,1-diphenylethene",C=C(c1ccccc1)c2ccccc2,-2.78,-2.47 | |
| 3-methylpyridine,Cc1cccnc1,-4.77,-3.221 | |
| "1,1,1,2-tetramethoxyethane",COCC(OC)(OC)OC,-5.73,-5.436 | |
| 9H-fluorene,c1ccc-2c(c1)Cc3c2cccc3,-3.35,-4.269 | |
| acetamide,CC(=O)N,-9.71,-8.82 | |
| dimethyl sulfate,COS(=O)(=O)OC,-5.1,-8.411 | |
| methyl cyclohexanecarboxylate,COC(=O)C1CCCCC1,-3.3,-4.376 | |
| 1-bromohexane,CCCCCCBr,0.18,1.076 | |
| 1-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3cccc(c3O2)Cl,-3.52,-4.473 | |
| "3,3,3-trimethoxypropanenitrile",COC(CC#N)(OC)OC,-6.4,-5.859 | |
| 2-chlorobutane,CC[C@H](C)Cl,0.0,0.927 | |
| hexylbenzene,CCCCCCc1ccccc1,-0.04,-0.1 | |
| 2-chlorosyringaldehyde,COc1cc(c(c(c1O)OC)Cl)C=O,-7.78,-8.292 | |
| m-bis(trifluoromethyl)benzene,c1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.07,-0.34 | |
| 1-benzylimidazole,c1ccc(cc1)Cn2ccnc2,-7.63,-7.997 | |
| naphthalen-1-amine,c1ccc2c(c1)cccc2N,-7.28,-7.777 | |
| cyclohexanol,C1CCC(CC1)O,-5.46,-4.178 | |
| Amitriptyline,CN(C)CCC=C1c2ccccc2CCc3c1cccc3,-7.43,-7.349 | |
| 4-fluorophenol,c1cc(ccc1O)F,-6.19,-4.955 | |
| 2-chloroaniline,c1ccc(c(c1)N)Cl,-4.91,-4.847 | |
| "1,2,4-trimethylbenzene",Cc1ccc(c(c1)C)C,-0.86,-0.795 | |
| biphenyl,c1ccc(cc1)c2ccccc2,-2.7,-3.143 | |
| "2,3-dimethylphenol",Cc1cccc(c1C)O,-6.16,-5.148 | |
| methylparathion,COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-7.19,-10.466 | |
| diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],-6.74,-9.211 | |
| "1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine",CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],-5.66,-7.503 | |
| cyclopentanol,C1CCC(C1)O,-5.49,-4.29 | |
| methyl pentanoate,CCCCC(=O)OC,-2.56,-3.492 | |
| flurbiprofen,C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,-8.42,-13.953 | |
| nitralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],-7.98,-11.246 | |
| chloroethylene,C=CCl,-0.59,1.162 | |
| "N,N-4-trimethylbenzamide",Cc1ccc(cc1)C(=O)N(C)C,-9.76,-8.081 | |
| heptan-4-one,CCCC(=O)CCC,-2.92,-2.704 | |
| methyl benzoate,COC(=O)c1ccccc1,-3.92,-4.921 | |
| 4-methylbenzaldehyde,Cc1ccc(cc1)C=O,-4.27,-5.014 | |
| propyl butanoate,CCCC(=O)OCCC,-2.28,-2.754 | |
| piperazine,C1CNCCN1,-7.4,-8.481 | |
| dialifor,CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,-5.74,-16.515 | |
| 2-ethoxyethanol,CCOCCO,-6.69,-4.407 | |
| 2-methylpyrazine,Cc1cnccn1,-5.51,-6.161 | |
| 1-nitropropane,CCC[N+](=O)[O-],-3.34,-1.632 | |
| 5-fluorouracil,c1c(c(=O)[nH]c(=O)[nH]1)F,-16.92,-16.371 | |
| ethanol,CCO,-5.0,-3.394 | |
| "2,3,7,8-tetrachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,-3.37,-2.54 | |
| dichlobenil,c1cc(c(c(c1)Cl)C#N)Cl,-4.71,-3.32 | |
| ethyl formate,CCOC=O,-2.56,-3.867 | |
| "1,2,4,5-tetrachlorobenzene",c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34,0.035 | |
| diethoxymethoxybenzene,CCOC(OCC)Oc1ccccc1,-5.23,-5.203 | |
| 3-nitrophenol,c1cc(cc(c1)O)[N+](=O)[O-],-9.62,-7.889 | |
| octan-1-ol,CCCCCCCCO,-4.09,-2.69 | |
| but-1-ene,CCC=C,1.38,2.367 | |
| carbon tetrachloride,C(Cl)(Cl)(Cl)Cl,0.08,1.185 | |
| 2-phenylethanol,c1ccc(cc1)CCO,-6.79,-5.28 | |
| fenuron,CN(C)C(=O)Nc1ccccc1,-9.13,-11.81 | |
| captan,C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-9.01,-8.718 | |
| "2,3-diacetoxypropyl acetate",CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84,-12.333 | |
| methoxymethane,COC,-1.91,-0.853 | |
| hexane,CCCCCC,2.48,2.851 | |
| "1,2-dibromoethane",C(CBr)Br,-2.33,-1.275 | |
| 5-trifluoromethyluracil,c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,-15.46,-17.349 | |
| "2,6-dimethylaniline",Cc1cccc(c1N)C,-5.21,-5.57 | |
| quinoline,c1ccc2c(c1)cccn2,-5.72,-4.989 | |
| ethanethiol,CCS,-1.14,-0.395 | |
| thiophene,c1ccsc1,-1.4,-0.359 | |
| 1-ethylnaphthalene,CCc1cccc2c1cccc2,-2.4,-2.961 | |
| profluralin,CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-2.45,-1.956 | |
| acetic acid,CC(=O)O,-6.69,-7.281 | |
| acetaldehyde,CC=O,-3.5,-3.372 | |
| 3-nitroaniline,c1cc(cc(c1)[N+](=O)[O-])N,-8.84,-8.204 | |
| hex-1-yne,CCCCC#C,0.29,0.553 | |
| 2-methoxyaniline,COc1ccccc1N,-6.12,-6.771 | |
| phenol,c1ccc(cc1)O,-6.6,-5.707 | |
| propanenitrile,CCC#N,-3.84,-2.491 | |
| naphthalen-1-ol,c1ccc2c(c1)cccc2O,-7.67,-7.137 | |
| butyl acetate,CCCCOC(=O)C,-2.64,-3.406 | |
| aldicarb,CC(C)(/C=N\OC(=O)NC)SC,-9.84,-9.679 | |
| o-cresol,Cc1ccccc1O,-5.9,-5.076 | |
| 2-methylpropanal,CC(C)C=O,-2.86,-2.968 | |
| propionamide,CCC(=O)N,-9.4,-8.31 | |
| 1-bromopropane,CCCBr,-0.56,0.579 | |
| 2-chloropropane,CC(C)Cl,-0.25,0.833 | |
| "1,3-dichloropropane",C(CCl)CCl,-1.89,-0.416 | |
| 4-nitrophenol,c1cc(ccc1[N+](=O)[O-])O,-10.64,-8.472 | |
| "1,2-dichloropropane",C[C@@H](CCl)Cl,-1.27,-0.265 | |
| pyridine-4-carbonitrile,c1cnccc1C#N,-6.02,-5.765 | |
| 1-cyclohexylethanone,CC(=O)C1CCCCC1,-3.9,-4.003 | |
| "1,2,3,4,7,8-hexachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.71,-1.878 | |
| acetone,CC(=O)C,-3.8,-3.506 | |
| "1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene",c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,-3.61,-0.922 | |
| 1-nitropentane,CCCCC[N+](=O)[O-],-2.82,-1.325 | |
| (2E)-hex-2-enal,CCC/C=C/C=O,-3.68,-3.123 | |
| tetrahydrofuran,C1CCOC1,-3.47,-2.201 | |
| octane,CCCCCCCC,2.88,3.088 | |
| trifluralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.25,-2.023 | |
| "(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate",CC(=CCC[C@](C)(C=C)OC(=O)C)C,-2.49,-2.964 | |
| "1,3-bis-(nitrooxy)butane",C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],-4.29,-4.944 | |
| 2-isopropoxypropane,CC(C)OC(C)C,-0.53,-0.178 | |
| 2-methylhexane,CCCCC(C)C,2.93,2.894 | |
| pentachloronitrobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,-5.22,-1.284 | |
| "2-bromo-2-chloro-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(Cl)Br,-0.11,0.206 | |
| pentylcyclopentane,CCCCCC1CCCC1,2.55,2.381 | |
| "2,5-dimethylpyridine",Cc1ccc(nc1)C,-4.72,-3.165 | |
| but-2-enal,C/C=C/C=O,-4.22,-3.341 | |
| "1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,-1.96,-0.477 | |
| "1,2,2-trifluoroethoxybenzene",c1ccc(cc1)O[C@@H](C(F)F)F,-1.29,-3.043 | |
| "1,2-dimethoxyethane",COCCOC,-4.84,-3.103 | |
| sec-butylbenzene,CC[C@H](C)c1ccccc1,-0.45,-0.22 | |
| 3-phenylpropan-1-ol,c1ccc(cc1)CCCO,-6.92,-5.771 | |
| "2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate",CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],-6.23,-5.378 | |
| methyl 4-methoxybenzoate,COc1ccc(cc1)C(=O)OC,-5.33,-6.462 | |
| "N-(3,4-dichlorophenyl)propanimidic acid",CCC(=O)Nc1ccc(c(c1)Cl)Cl,-7.78,-9.409 | |
| octafluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,3.43,3.077 | |
| isopentyl acetate,CC(C)CCOC(=O)C,-2.21,-3.067 | |
| 1-chlorohexane,CCCCCCCl,0.0,1.261 | |
| 4-methylpentan-2-one,CC(C)CC(=O)C,-3.05,-3.116 | |
| hexanal,CCCCCC=O,-2.81,-2.86 | |
| morpholine,C1COCCN1,-7.17,-6.116 | |
| "1,1-diethoxyethane",CCOC(C)OCC,-3.28,-1.795 | |
| "N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline",CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.51,-2.303 | |
| endosulfan alpha,C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-4.23,-9.785 | |
| 1-(4-methoxyphenyl)ethanone,CC(=O)c1ccc(cc1)OC,-4.4,-6.575 | |
| prop-2-en-1-ol,C=CCO,-5.03,-3.286 | |
| methylsulfanylethane,CCSC,-1.5,0.386 | |
| pentyl acetate,CCCCCOC(=O)C,-2.51,-2.565 | |
| "1,2,3,5-tetrachlorobenzene",c1c(cc(c(c1Cl)Cl)Cl)Cl,-1.62,0.136 | |
| 1-phenylethanone,CC(=O)c1ccccc1,-4.58,-5.078 | |
| propylcyclopentane,CCCC1CCCC1,2.13,2.102 | |
| "1,3,5-trichlorobenzene",c1c(cc(cc1Cl)Cl)Cl,-0.78,0.326 | |
| propyl paraben,CCCOC(=O)c1ccc(cc1)O,-9.37,-8.945 | |
| 3-chlorophenol,c1cc(cc(c1)Cl)O,-6.62,-5.018 | |
| 3-methylbutan-1-ol,CC(C)CCO,-4.42,-3.237 | |
| terbacil,Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,-11.14,-13.769 | |
| "2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,2.93,2.97 | |
| endrin,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,-4.82,-5.179 | |
| benzamide,c1ccc(cc1)C(=O)N,-11.0,-10.412 | |
| 2-nitropropane,CC(C)[N+](=O)[O-],-3.13,-1.741 | |
| glycerol,C(C(CO)O)O,-13.43,-10.14 | |
| 1-iodopropane,CCCI,-0.53,-0.443 | |
| 2-methoxyethanamine,COCCN,-6.55,-5.027 | |
| "1,1,1,2-tetrachloroethane",C(C(Cl)(Cl)Cl)Cl,-1.43,-0.091 | |
| "3,5-dimethylpyridine",Cc1cc(cnc1)C,-4.84,-2.869 | |
| 2-methoxyethanol,COCCO,-6.619999999999999,-4.686 | |
| methyl formate,COC=O,-2.78,-4.028 | |
| naphthalen-2-amine,c1ccc2cc(ccc2c1)N,-7.47,-8.003 | |
| 4-methyl-1H-imidazole,Cc1c[nH]cn1,-10.27,-8.205 | |
| 1-methyl-3-nitro-benzene,Cc1cccc(c1)[N+](=O)[O-],-3.45,-3.278 | |
| "1,4-dichlorobutane",C(CCCl)CCl,-2.32,-0.404 | |
| nitroxyacetone,CC(=O)CO[N+](=O)[O-],-5.99,-5.362 | |
| tert-butylbenzene,CC(C)(C)c1ccccc1,-0.44,-0.803 | |
| methyl hexanoate,CCCCCC(=O)OC,-2.49,-3.299 | |
| "1,1,1-trifluoropropan-2-ol",C[C@@H](C(F)(F)F)O,-4.16,-3.518 | |
| 1-bromo-pentane,CCCCCBr,-0.1,0.824 | |
| 6-isopropyl-3-methyl-1-cyclohex-2-enone,CC1=CC(=O)[C@@H](CC1)C(C)C,-4.51,-3.825 | |
| propan-2-ol,CC(C)O,-4.74,-3.427 | |
| hexan-1-amine,CCCCCCN,-3.95,-2.772 | |
| 3-nitrooxypropyl nitrate,C(CO[N+](=O)[O-])CO[N+](=O)[O-],-4.8,-5.322 | |
| "2,4-dimethylphenol",Cc1ccc(c(c1)C)O,-6.01,-4.98 | |
| pentan-1-ol,CCCCCO,-4.57,-3.054 | |
| pentan-2-ol,CCC[C@@H](C)O,-4.39,-2.945 | |
| 3-methylheptane,CCCC[C@@H](C)CC,2.97,3.03 | |
| ibuprofen,C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,-7.0,-10.857 | |
| diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate,CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,-8.15,-11.194 | |
| "3,4-dimethylphenol",Cc1ccc(cc1C)O,-6.5,-5.471 | |
| 4-chloro-3-methyl-phenol,Cc1cc(ccc1Cl)O,-6.79,-5.14 | |
| hept-2-ene,CCCC/C=C/C,1.68,2.78 | |
| terbutryn,CCNc1nc(nc(n1)SC)NC(C)(C)C,-6.68,-9.271 | |
| "2,2,4-trimethylpentane",CC(C)CC(C)(C)C,2.89,2.542 | |
| nonan-5-one,CCCCC(=O)CCCC,-2.64,-2.364 | |
| pebulate,CCCCN(CC)C(=O)SCCC,-3.64,-4.573 | |
| hept-1-ene,CCCCCC=C,1.66,2.761 | |
| isopropyl formate,CC(C)OC=O,-2.02,-3.591 | |
| 5-chlorouracil,c1c(c(=O)[nH]c(=O)[nH]1)Cl,-17.74,-16.612 | |
| isopropenylbenzene,CC(=C)c1ccccc1,-1.24,-0.651 | |
| isopentane,CCC(C)C,2.38,2.59 | |
| butyl nitrate,CCCCO[N+](=O)[O-],-2.09,-1.938 | |
| bromobenzene,c1ccc(cc1)Br,-1.46,-0.947 | |
| "1,1,1-trichloroethane",CC(Cl)(Cl)Cl,-0.19,0.505 | |
| 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde,CC(=C)[C@H]1CCC(=CC1)C=O,-4.09,-3.591 | |
| 1-methyl-2-nitro-benzene,Cc1ccccc1[N+](=O)[O-],-3.58,-3.133 | |
| 1-iodoheptane,CCCCCCCI,0.27,0.228 | |
| pyrene,c1cc2ccc3cccc4c3c2c(c1)cc4,-4.52,-6.79 | |
| 1-chloro-pentane,CCCCCCl,-0.1,1.084 | |
| isobutyl acetate,CC(C)COC(=O)C,-2.36,-2.896 | |
| "2,2-dimethylbutane",CCC(C)(C)C,2.51,2.495 | |
| 4-nitroaniline,c1cc(ccc1N)N(=O)=O,-9.82,-9.416 | |
| methyl 2-cyanoacetate,COC(=O)CC#N,-6.72,-6.36 | |
| 4-methoxyaniline,COc1ccc(cc1)N,-7.48,-7.016 | |
| "1,3,5-trichloro-2-phenyl-benzene",c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,-2.16,-1.151 | |
| methanamine,CN,-4.55,-3.583 | |
| "2-amino-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,-11.53,-13.895 | |
| "(Z)-1,2-dichloroethylene",C(=C\Cl)\Cl,-1.17,1.156 | |
| hexan-2-one,CCCCC(=O)C,-3.28,-3.006 | |
| "1,2-dinitroxyethane",C(CO[N+](=O)[O-])O[N+](=O)[O-],-5.73,-6.227 | |
| 2-fluorophenol,c1ccc(c(c1)O)F,-5.29,-3.346 | |
| pirimor,Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,-9.41,-13.87 | |
| styrene,C=Cc1ccccc1,-1.24,-1.078 | |
| triethylphosphate,CCOP(=O)(OCC)OCC,-7.5,-10.251 | |
| "2,2,2-trifluoroethanol",C(C(F)(F)F)O,-4.31,-3.809 | |
| 1-butoxy-2-propanol,CCCCOC[C@H](C)O,-5.73,-3.891 | |
| propan-1-ol,CCCO,-4.85,-3.33 | |
| o-xylene,Cc1ccccc1C,-0.9,-0.851 | |
| neopentane,CC(C)(C)C,2.51,2.506 | |
| pent-1-yne,CCCC#C,0.01,0.47 | |
| phthalimide,c1ccc2c(c1)C(=O)NC2=O,-9.61,-11.825 | |
| 1-iodobutane,CCCCI,-0.25,-0.223 | |
| p-cresol,Cc1ccc(cc1)O,-6.13,-5.579 | |
| 2-iodopropane,CC(C)I,-0.46,-0.492 | |
| cyclopentene,C1CC=CC1,0.56,1.23 | |
| 111-trifluoropropan-2-ol,C[C@H](C(F)(F)F)O,-4.2,-3.486 | |
| propan-1-amine,CCCN,-4.39,-3.053 | |
| 2-nitrophenol,c1ccc(c(c1)[N+](=O)[O-])O,-4.58,-5.667 | |
| 1-methylnaphthalene,Cc1cccc2c1cccc2,-2.44,-3.212 | |
| hexachlorobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-2.33,0.379 | |
| oct-2-enal,CCCCC/C=C/C=O,-3.43,-2.706 | |
| oct-1-yne,CCCCCCC#C,0.71,0.832 | |
| diazinon,CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,-6.48,-10.753 | |
| pyrrolidine,C1CCNC1,-5.48,-4.278 | |
| 4-hydroxybenzaldehyde,c1cc(ccc1C=O)O,-8.83,-10.05 | |