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