| smiles,iupac,calc,expt | |
| C(=C(Cl)Cl)Cl,"1,1,2-trichloroethylene",0.818,-0.44 | |
| CC(C)Cc1ccccc1,isobutylbenzene,-0.257,0.16 | |
| COc1ccccc1N,2-methoxyaniline,-6.771,-6.12 | |
| CC(=CCC/C(=C\CO)/C)C,"(2Z)-3,7-dimethylocta-2,6-dien-1-ol",-2.597,-4.78 | |
| C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],"1,3-bis-(nitrooxy)butane",-4.944,-4.29 | |
| CCCCCCCC=O,octanal,-2.57,-2.29 | |
| CCOC(=O)CC(=O)OCC,diethyl propanedioate,-6.716,-6.0 | |
| C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,ketoprofen,-17.242,-10.78 | |
| COC(=O)C1CC1,methyl cyclopropanecarboxylate,-3.604,-4.1 | |
| CC[C@H](C(C)C)O,2-methylpentan-3-ol,-2.416,-3.88 | |
| CC(C)Br,2-bromopropane,0.448,-0.48 | |
| c1ccc2c(c1)Oc3ccccc3O2,dibenzo-p-dioxin,-4.9,-3.15 | |
| CCc1cccnc1,3-ethylpyridine,-2.965,-4.59 | |
| CCCN(CCC)C(=O)SCCC,"N,N-dipropyl(propylsulfanyl)formamide",-4.569,-4.13 | |
| CNC(=O)Oc1cccc2c1cccc2,naphthalen-1-yl N-methylcarbamate,-10.436,-9.45 | |
| CC(C)CC(C)(C)C,"2,2,4-trimethylpentane",2.542,2.89 | |
| CCOC,methoxyethane,-0.71,-2.1 | |
| c1ccc(c(c1)O)F,2-fluorophenol,-3.346,-5.29 | |
| CC(=C)C,2-methylprop-1-ene,2.327,1.16 | |
| CCCCCCCCC=O,nonanal,-2.336,-2.07 | |
| c1ccc(cc1)C(F)(F)F,trifluoromethylbenzene,-0.57,-0.25 | |
| CCCC=O,butanal,-3.044,-3.18 | |
| c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,"1,2,3,4-tetrachloro-5-phenyl-benzene",-1.31,-3.48 | |
| c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,"1,3,5-trichloro-2-phenyl-benzene",-1.151,-2.16 | |
| COC(OC)OC,trimethoxymethane,-4.625,-4.42 | |
| C(C(Cl)(Cl)Cl)(Cl)Cl,"1,1,1,2,2-pentachloroethane",0.059,-1.23 | |
| CC=C,prop-1-ene,2.328,1.32 | |
| CCCc1ccc(c(c1)OC)O,4-propylguaiacol,-4.127,-5.26 | |
| CCOP(=S)(OCC)SCSCC,diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane,-6.427,-4.37 | |
| CC(C)(/C=N\OC(=O)NC)SC,aldicarb,-9.679,-9.84 | |
| C=Cc1ccccc1,styrene,-1.078,-1.24 | |
| c1ccc(cc1)CCl,benzyl chloride,-1.742,-1.93 | |
| CCC(CC)O,pentan-3-ol,-2.786,-4.35 | |
| CC(C)CC(C)C,"2,4-dimethylpentane",2.756,2.83 | |
| Cc1cccc(n1)C,"2,6-dimethylpyridine",-3.443,-4.59 | |
| CCCCC(C)C,2-methylhexane,2.894,2.93 | |
| CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],profluralin,-1.956,-2.45 | |
| CCCCNCCCC,N-butylbutan-1-amine,-2.076,-3.24 | |
| CCOC(=O)CCC(=O)OCC,diethyl butanedioate,-8.683,-5.71 | |
| c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,cyanuric acid,-21.762,-18.06 | |
| CCCCCCC=O,heptanal,-2.704,-2.67 | |
| CC(=O)OCC(COC(=O)C)OC(=O)C,"2,3-diacetoxypropyl acetate",-12.333,-8.84 | |
| CCc1ccncc1,4-ethylpyridine,-3.19,-4.73 | |
| CS(=O)C,methylsulfinylmethane,-8.243,-9.28 | |
| C1CC1,cyclopropane,2.485,0.75 | |
| c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,"1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene",-1.083,-3.04 | |
| CS(=O)(=O)C,methylsulfonylmethane,-10.559,-10.08 | |
| c1ccc2c(c1)Oc3ccc(cc3O2)Cl,2-chlorodibenzo-p-dioxin,-4.054,-3.1 | |
| Cc1cccc(c1)O,m-cresol,-5.378,-5.49 | |
| C1CCOCC1,tetrahydropyran,-1.809,-3.12 | |
| Cc1ccc(cc1)Br,1-bromo-4-methyl-benzene,-0.894,-1.39 | |
| c1ccc2cc(ccc2c1)N,naphthalen-2-amine,-8.003,-7.47 | |
| c1c(=O)[nH]c(=O)[nH]c1Cl,6-chlorouracil,-15.128,-15.83 | |
| C(CCl)CCl,"1,3-dichloropropane",-0.416,-1.89 | |
| CC(C)OC=O,isopropyl formate,-3.591,-2.02 | |
| CCCC(=C)C,2-methylpent-1-ene,2.486,1.47 | |
| CCCCCC(=O)O,hexanoic acid,-7.878,-6.21 | |
| CCCCCOC(=O)CC,pentyl propanoate,-2.176,-2.11 | |
| Cc1cccc(c1C)Nc2ccccc2C(=O)O,"2-(2,3-dimethylphenyl)aminobenzoic acid",-7.665,-6.78 | |
| c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,"2,3-dichlorodibenzo-p-dioxin",-3.59,-3.56 | |
| CCCCCc1ccccc1,pentylbenzene,-0.094,-0.23 | |
| c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,"1-amino-9,10-anthracenedione",-12.214,-9.44 | |
| CCOCC,ethoxyethane,-0.617,-1.59 | |
| CC(C)COC(=O)C(C)C,isobutyl 2-methylpropanoate,-2.58,-1.69 | |
| CC(C)(C)C,neopentane,2.506,2.51 | |