smiles
stringlengths
1
82
iupac
stringlengths
6
67
calc
float64
-18.16
3.34
expt
float64
-25.47
3.43
CCCCC=O
pentanal
-2.927
-3.03
CC(Cl)(Cl)Cl
1,1,1-trichloroethane
0.505
-0.19
Cc1cccc2c1cccc2
1-methylnaphthalene
-3.212
-2.44
c1cc(ccc1C=O)O
4-hydroxybenzaldehyde
-10.05
-8.83
CCCCCCCC(=O)OC
methyl octanoate
-3.035
-2.04
C[C@@H]1CC[C@H](C(=O)C1)C(C)C
(2S,5R)-2-isopropyl-5-methylcyclohexanone
-3.523
-2.53
CCC(C)C
isopentane
2.59
2.38
CC(C)(C)C(=O)OC
methyl 2,2-dimethylpropanoate
-3.304
-2.4
c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N
1,4-diamino-9,10-anthracenedione
-15.252
-11.85
c1cc(ccc1N)Cl
4-chloroaniline
-5.281
-5.9
C(CO[N+](=O)[O-])O
2-(nitrooxy)ethan-1-ol
-6.676
-8.18
c1ccc(cc1)c2ccccc2
biphenyl
-3.143
-2.7
CCC(=O)O
propionic acid
-9.088
-6.46
CCCCCCC#C
oct-1-yne
0.832
0.71
c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl
5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one
-16.039
-16.43
CCCC(C)(C)C
2,2-dimethylpentane
2.686
2.88
c1ccc(cc1)c2cc(ccc2Cl)Cl
1,4-dichloro-2-phenyl-benzene
-1.903
-2.46
CC(C)(C)c1ccc(cc1)O
4-tert-butylphenol
-5.543
-5.91
C=CCC=C
penta-1,4-diene
2.357
0.93
CCC(C)(C)O
2-methylbutan-2-ol
-2.933
-4.43
CCCCCC
hexane
2.851
2.48
[C@@H](C(F)(F)F)(OC(F)F)Cl
2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane
-1.156
0.1
C(F)Cl
chloro-fluoro-methane
-0.171
-0.77
CCCCCCCBr
1-bromoheptane
1.223
0.34
C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
1,2-dinitroxypropane
-5.646
-4.95
C=C(c1ccccc1)c2ccccc2
1,1-diphenylethene
-2.47
-2.78
CCCCCC=C
hept-1-ene
2.761
1.66
C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl
captan
-8.718
-9.01
CC(C)CCC(C)(C)C
2,2,5-trimethylhexane
2.97
2.93
CSc1ccccc1
methylsulfanylbenzene
-1.325
-2.73
c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl
1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene
-0.705
-4.38
CBr
bromomethane
0.46
-0.82
Cc1cc(c2ccccc2c1)C
1,3-dimethylnaphthalene
-2.995
-2.47
CCc1ccc(cc1)O
4-ethylphenol
-5.453
-6.13
CCCCOC[C@H](C)O
1-butoxy-2-propanol
-3.891
-5.73
CCCCCOC(=O)C
pentyl acetate
-2.565
-2.51
COS(=O)(=O)OC
dimethyl sulfate
-8.411
-5.1
CC(C)O
propan-2-ol
-3.427
-4.74
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
-18.095
-25.47
C1CCC(=O)C1
cyclopentanone
-3.889
-4.7
CCCC(=O)O
butyric acid
-9.434
-6.35
C1COCCN1
morpholine
-6.116
-7.17
CCc1ccccc1
ethylbenzene
-0.606
-0.79
COC(=O)c1ccc(cc1)O
methyl paraben
-9.785
-9.51
c1ccc(cc1)c2ccccc2Cl
1-chloro-2-phenyl-benzene
-2.508
-2.69
C(C(Cl)Cl)(Cl)Cl
1,1,2,2-tetrachloroethane
-0.534
-2.37
CCC(C)(C)C
2,2-dimethylbutane
2.495
2.51
c1cc(cnc1)Cl
3-chloropyridine
-2.767
-4.01
CCCCO[N+](=O)[O-]
butyl nitrate
-1.938
-2.09
CCCCCC#C
hept-1-yne
0.639
0.6
Cc1ccc(cc1)C(=O)C
1-(p-tolyl)ethanone
-4.91
-4.7
c1ccc(cc1)Oc2ccccc2
diphenyl ether
-2.81
-2.87
CCCCCN
pentan-1-amine
-2.835
-4.09
CCc1ccccc1C
1-ethyl-2-methylbenzene
-0.761
-0.85
CCCC
n-butane
2.588
2.1
C(C(Cl)Cl)Cl
1,1,2-trichloroethane
-0.384
-1.99
CN1CCN(CC1)C
1,4-dimethylpiperazine
-7.874
-7.58
c1ccc2c(c1)C(=O)NC2=O
phthalimide
-11.825
-9.61
C=CCl
chloroethylene
1.162
-0.59
CCCC1CCCC1
propylcyclopentane
2.102
2.13
CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br
bromacil
-14.496
-9.73
c1cc(cc(c1)O)[N+](=O)[O-]
3-nitrophenol
-7.889
-9.62
CC(=O)N1CCCC1
1-pyrrolidin-1-ylethanone
-7.831
-9.8
CN1CCCCC1
1-methylpiperidine
-3.467
-3.88
C1CCC=CC1
cyclohexene
1.175
0.14
C=CCO
prop-2-en-1-ol
-3.286
-5.03
CCCC(C)C
isohexane
2.808
2.51
Cc1cccc(c1N)C
2,6-dimethylaniline
-5.57
-5.21
CCCCCI
1-iodopentane
-0.111
-0.14
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
-0.039
-4.61
c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
1,2,3,4-tetrachlorodibenzo-p-dioxin
-2.775
-3.81
CCCCCCBr
1-bromohexane
1.076
0.18
CN(C)C
N,N-dimethylmethanamine
-2.636
-3.2
CC(C)OC
2-methoxypropane
-0.657
-2.01
CCC=C
but-1-ene
2.367
1.38
CCBr
bromoethane
0.487
-0.74
C(CO)O
ethylene glycol
-7.266
-9.3
CC#N
acetonitrile
-2.789
-3.88
C[N+](=O)[O-]
nitromethane
-2.075
-4.02
Cc1ccccc1Cl
1-chloro-2-methyl-benzene
-0.473
-1.14
CCc1ccccc1O
2-ethylphenol
-4.768
-5.66
COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
methylparathion
-10.466
-7.19
C1CC[S+2](C1)([O-])[O-]
sulfolane
-9.624
-8.61
c1ccc(cc1)CO
phenylmethanol
-5.133
-6.62
C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol
-14.148
-20.52
CCOC=O
ethyl formate
-3.867
-2.56
CC(C)[N+](=O)[O-]
2-nitropropane
-1.741
-3.13
CCC(=O)OCC
ethyl propanoate
-3.221
-2.68
c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl
1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene
-0.477
-1.96
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
0.76
-2.98
c1ccc-2c(c1)Cc3c2cccc3
9H-fluorene
-4.269
-3.35
c1ccc(cc1)[N+](=O)[O-]
nitrobenzene
-3.46
-4.12
CCCCCCCCl
1-chloroheptane
1.467
0.29
C1CCCC1
cyclopentane
1.648
1.2
c1cc(ccc1C#N)O
4-hydroxybenzonitrile
-8.39
-10.17
C(C(F)(Cl)Cl)(F)(F)Cl
1,1,2-trichloro-1,2,2-trifluoro-ethane
1.691
1.77
CC(=O)C1CC1
1-cyclopropylethanone
-3.043
-4.61
c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N
2-amino-9,10-anthraquinone
-13.895
-11.53
C1CNC1
azetidine
-3.861
-5.56
Cc1ccc(c(c1)C)C
1,2,4-trimethylbenzene
-0.795
-0.86