smiles
stringlengths 1
82
| iupac
stringlengths 6
67
| calc
float64 -18.16
3.34
| expt
float64 -25.47
3.43
|
|---|---|---|---|
COC(C(F)(F)F)(OC)OC
|
1,1,1-trifluoro-2,2,2-trimethoxyethane
| -2.319
| -0.8
|
C[C@@H](C(F)(F)F)O
|
1,1,1-trifluoropropan-2-ol
| -3.518
| -4.16
|
CCC
|
propane
| 2.495
| 2
|
COC(CCl)(OC)OC
|
2-chloro-1,1,1-trimethoxy-ethane
| -3.638
| -4.59
|
CC(C)COC=O
|
isobutyl formate
| -3.458
| -2.22
|
COS(=O)(=O)C
|
methyl methanesulfonate
| -8.824
| -4.87
|
CCCCCC=O
|
hexanal
| -2.86
| -2.81
|
CCCCCCCC=C
|
non-1-ene
| 2.995
| 2.06
|
CCCC#N
|
butanenitrile
| -2.287
| -3.64
|
CCc1cccc2c1cccc2
|
1-ethylnaphthalene
| -2.961
| -2.4
|
C1C=CC=CC=C1
|
cyclohepta-1,3,5-triene
| -0.098
| -0.99
|
CCCCC#C
|
hex-1-yne
| 0.553
| 0.29
|
CCC#C
|
but-1-yne
| 0.284
| -0.16
|
CNc1ccccc1
|
N-methylaniline
| -5.719
| -4.69
|
c1cnccc1C#N
|
pyridine-4-carbonitrile
| -5.765
| -6.02
|
C(C(F)(F)F)O
|
2,2,2-trifluoroethanol
| -3.809
| -4.31
|
C(Cl)(Cl)Cl
|
chloroform
| 0.285
| -1.08
|
C(Br)(Br)Br
|
bromoform
| -0.531
| -2.13
|
CCCCC(=O)OC
|
methyl pentanoate
| -3.492
| -2.56
|
C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O
|
naproxen
| -12.199
| -10.21
|
c1cc(c(c(c1)Cl)Cl)Cl
|
1,2,3-trichlorobenzene
| -0.51
| -1.24
|
C1CCC(=O)CC1
|
cyclohexanone
| -4.18
| -4.91
|
CCOCCOCC
|
1,2-diethoxyethane
| -3.42
| -3.54
|
c1ccsc1
|
thiophene
| -0.359
| -1.4
|
CCCC[N+](=O)[O-]
|
1-nitrobutane
| -1.449
| -3.09
|
[C@@H](C(F)(F)F)(F)Br
|
2-bromo-1,1,1,2-tetrafluoro-ethane
| 0.234
| 0.5
|
c1ccc2cc3ccccc3cc2c1
|
anthracene
| -5.187
| -3.95
|
Cc1ccccn1
|
2-methylpyridine
| -3.501
| -4.63
|
CCCOCCC
|
1-propoxypropane
| -0.004
| -1.16
|
CCCC=C
|
pent-1-ene
| 2.532
| 1.68
|
CC[C@@H](C)CO
|
2-methylbutan-1-ol
| -2.995
| -4.42
|
c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl
|
1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene
| -0.805
| -4.4
|
c1ccc(c(c1)O)I
|
2-iodophenol
| -3.221
| -6.2
|
c1ccc(cc1)N
|
aniline
| -5.543
| -5.49
|
COCCOC
|
1,2-dimethoxyethane
| -3.103
| -4.84
|
Cc1c[nH]c2c1cccc2
|
3-methyl-1H-indole
| -8.161
| -5.88
|
CCCN
|
propan-1-amine
| -3.053
| -4.39
|
CNC
|
N-methylmethanamine
| -2.991
| -4.29
|
c1ccc(c(c1)Cl)Cl
|
1,2-dichlorobenzene
| -0.553
| -1.36
|
c1ccc2c(c1)CCC2
|
indane
| -1.752
| -1.46
|
CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-]
|
N,N-dimethyl-4-nitro-benzamide
| -10.036
| -11.95
|
CCC(C)CC
|
3-methylpentane
| 2.613
| 2.51
|
C[C@@H](CCl)Cl
|
1,2-dichloropropane
| -0.265
| -1.27
|
CCCC#C
|
pent-1-yne
| 0.47
| 0.01
|
C(F)(F)(F)F
|
tetrafluoromethane
| 2.489
| 3.12
|
c1ccc(cc1)Cl
|
chlorobenzene
| -0.475
| -1.12
|
CCCCl
|
1-chloropropane
| 0.973
| -0.33
|
CCCCO
|
butan-1-ol
| -3.232
| -4.72
|
Cc1ccccc1C=O
|
2-methylbenzaldehyde
| -4.554
| -3.93
|
COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC
|
(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol
| -13.424
| -12.74
|
C[C@@H]1CC[C@H](CC1=O)C(=C)C
|
(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone
| -3.344
| -3.75
|
Cc1cccc(c1)C
|
m-xylene
| -0.697
| -0.83
|
CC=O
|
acetaldehyde
| -3.372
| -3.5
|
COc1cccc(c1)O
|
3-methoxyphenol
| -6.969
| -7.66
|
Cc1ccc(cc1)C
|
p-xylene
| -0.658
| -0.8
|
C(C(Cl)(Cl)Cl)Cl
|
1,1,1,2-tetrachloroethane
| -0.091
| -1.43
|
CCCCOCCCC
|
1-butoxybutane
| 0.139
| -0.83
|
CC(C)C(=O)C
|
3-methylbutan-2-one
| -3.078
| -3.24
|
CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
|
diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane
| -9.211
| -6.74
|
COc1c(ccc(c1C(=O)O)Cl)Cl
|
dicamba
| -8.658
| -9.86
|
CCN
|
ethanamine
| -3.156
| -4.5
|
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl
|
hexachlorobenzene
| 0.379
| -2.33
|
c1cc(ccc1O)F
|
4-fluorophenol
| -4.955
| -6.19
|
c1ccc(cc1)CCCO
|
3-phenylpropan-1-ol
| -5.771
| -6.92
|
CCCI
|
1-iodopropane
| -0.443
| -0.53
|
c1ccc(cc1)C=O
|
benzaldehyde
| -5.058
| -4.02
|
CCC(=O)CC
|
pentan-3-one
| -3.05
| -3.41
|
CC(C)C(=O)C(C)C
|
2,4-dimethylpentan-3-one
| -2.629
| -2.74
|
CC1=CC(=O)CC(C1)(C)C
|
3,5,5-trimethylcyclohex-2-en-1-one
| -4.088
| -5.18
|
CC(C)(C)Cl
|
2-chloro-2-methyl-propane
| 0.826
| 1.09
|
CC(=O)N
|
acetamide
| -8.82
| -9.71
|
Cc1cc(cnc1)C
|
3,5-dimethylpyridine
| -2.869
| -4.84
|
CCC(=O)N
|
propionamide
| -8.31
| -9.4
|
C1CC=CC1
|
cyclopentene
| 1.23
| 0.56
|
CCCCCCCN
|
heptan-1-amine
| -2.554
| -3.79
|
CC
|
ethane
| 2.465
| 1.83
|
COc1ccc(cc1)C(=O)OC
|
methyl 4-methoxybenzoate
| -6.462
| -5.33
|
CC(C)OC(C)C
|
2-isopropoxypropane
| -0.178
| -0.53
|
CN(C)C(=O)c1ccc(cc1)OC
|
4-methoxy-N,N-dimethyl-benzamide
| -9.625
| -11.01
|
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
|
chlordane
| -3.23
| -3.44
|
C[C@H]1CCCO1
|
2-methyltetrahydrofuran
| -1.984
| -3.3
|
CCCCCCI
|
1-iodohexane
| 0.043
| 0.08
|
CI
|
iodomethane
| -0.641
| -0.89
|
CCOC(=O)c1ccc(cc1)O
|
ethyl paraben
| -9.535
| -9.2
|
CCCCCO
|
pentan-1-ol
| -3.054
| -4.57
|
CN(C)C(=O)c1ccccc1
|
N,N-dimethylbenzamide
| -8.113
| -9.29
|
CC(=O)C
|
acetone
| -3.506
| -3.8
|
c1c(cc(c(c1Cl)Cl)Cl)Cl
|
1,2,3,5-tetrachlorobenzene
| 0.136
| -1.62
|
C1CCC(C1)O
|
cyclopentanol
| -4.29
| -5.49
|
COc1ccccc1O
|
2-methoxyphenol
| -4.746
| -5.94
|
C(CCl)Cl
|
1,2-dichloroethane
| -0.363
| -1.79
|
Cc1ccccc1C
|
o-xylene
| -0.851
| -0.9
|
CCCCCCCCCO
|
nonan-1-ol
| -2.564
| -3.88
|
CCC(C)(C)CC
|
3,3-dimethylpentane
| 2.593
| 2.56
|
c1ccc(c(c1)C=O)O
|
2-hydroxybenzaldehyde
| -8.809
| -4.68
|
CN(C)C(=O)Nc1ccccc1
|
fenuron
| -11.81
| -9.13
|
COc1c(cc(c(c1O)OC)Cl)Cl
|
3,5-dichloro-2,6-dimethoxyphenol
| -5.98
| -6.44
|
CC(C)CCO
|
3-methylbutan-1-ol
| -3.237
| -4.42
|
CC(=O)c1ccncc1
|
1-(4-pyridyl)ethanone
| -7.566
| -7.62
|
C(CO[N+](=O)[O-])CO[N+](=O)[O-]
|
3-nitrooxypropyl nitrate
| -5.322
| -4.8
|
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