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