smiles
stringlengths
1
82
iupac
stringlengths
6
67
calc
float64
-18.16
3.34
expt
float64
-25.47
3.43
C(C(CO)O)O
glycerol
-10.14
-13.43
Cc1cc(cc(c1)C)C
mesitylene
-0.553
-0.9
CCl
chloromethane
0.764
-0.55
COCCO
2-methoxyethanol
-4.686
-6.62
c1ccc(c(c1)C(F)(F)F)C(F)(F)F
1,2-bis(trifluoromethyl)benzene
-1.441
1.07
CC(OC(=O)C)OC(=O)C
1-acetoxyethyl acetate
-8.006
-4.97
CO
methanol
-3.491
-5.1
Cc1cc2ccccc2cc1C
2,3-dimethylnaphthalene
-2.953
-2.78
Cc1ccc2cc(ccc2c1)C
2,6-dimethylnaphthalene
-2.848
-2.63
c1cc(cc(c1)O)C#N
3-hydroxybenzonitrile
-7.739
-9.65
C(C(F)(F)F)Cl
2-chloro-1,1,1-trifluoro-ethane
0.233
0.06
CCCCCC(=O)C
heptan-2-one
-2.945
-3.04
COCOC
dimethoxymethane
-3.221
-2.93
CCCCCCCCC(=O)C
decan-2-one
-2.573
-2.34
CCCCCBr
1-bromo-pentane
0.824
-0.1
C1CCC(CC1)O
cyclohexanol
-4.178
-5.46
CC(C)Cc1cnccn1
2-isobutylpyrazine
-5.495
-5.04
c1ccc(cc1)F
fluorobenzene
-0.041
-0.8
C
methane
2.446
2
CC1=CC[C@H](C[C@@H]1O)C(=C)C
(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol
-3.257
-4.44
CC(C)CCOC(=O)C
isopentyl acetate
-3.067
-2.21
CC[N+](=O)[O-]
1-nitroethane
-1.839
-3.71
C1CCNCC1
piperidine
-3.873
-5.11
CC1(Cc2cccc(c2O1)OC(=O)NC)C
carbofuran
-11.126
-9.61
CC(=C)[C@H]1CCC(=CC1)C=O
4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde
-3.591
-4.09
c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl
1,2,4-trichlorodibenzo-p-dioxin
-3.16
-4.05
CCOP(=O)(OCC)OCC
triethylphosphate
-10.251
-7.5
C(Cl)(Cl)(Cl)Cl
carbon tetrachloride
1.185
0.08
CC(C)(C)c1ccccc1
tert-butylbenzene
-0.803
-0.44
COC(=O)C1CCCCC1
methyl cyclohexanecarboxylate
-4.376
-3.3
CCCCCC(=O)OC
methyl hexanoate
-3.299
-2.49
CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl
2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate
-9.029
-7.07
C[C@H](C(F)(F)F)O
111-trifluoropropan-2-ol
-3.486
-4.2
C(CCl)OCCCl
1-chloro-2-(2-chloroethoxy)ethane
-2.248
-4.23
c1cc(ccc1Cl)Cl
1,4-dichlorobenzene
-0.19
-1.01
CCNc1nc(nc(n1)Cl)NCC
simazine
-10.914
-10.22
CC(=O)CO[N+](=O)[O-]
nitroxyacetone
-5.362
-5.99
Cc1ccncc1C
3,4-dimethylpyridine
-3.201
-5.22
c1ccc(c(c1)N)Cl
2-chloroaniline
-4.847
-4.91
CCCCC=C
hex-1-ene
2.628
1.58
CCCCCCCCCC
decane
3.335
3.16
C1CCCC(CC1)O
cycloheptanol
-4.345
-5.48
C(=C/Cl)\Cl
(E)-1,2-dichloroethylene
1.024
-0.78
CC(=O)O
acetic acid
-7.281
-6.69
CCCCCCC(=O)C
octan-2-one
-2.758
-2.88
CCOc1ccccc1
ethoxybenzene
-2.254
-2.22
CC(=C)C=C
isoprene
1.824
0.68
c1ccnc(c1)Cl
2-chloropyridine
-3.873
-4.39
CC(Cl)Cl
1,1-dichloroethane
0.187
-0.84
c1ccc2c(c1)ccc3c2cccc3
phenanthrene
-5.264
-3.88
c1ccc(cc1)CCO
2-phenylethanol
-5.28
-6.79
CC1CCCC1
methylcyclopentane
1.785
1.59
CC(C)CC(=O)C
4-methylpentan-2-one
-3.116
-3.05
c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F
5-trifluoromethyluracil
-17.349
-15.46
CC(C)C(C)C
2,3-dimethylbutane
2.468
2.34
c1ccc2c(c1)cccc2O
naphthalen-1-ol
-7.137
-7.67
C(I)I
diiodomethane
-1.882
-2.49
Cc1ccc(c(c1)OC)O
4-methyl-2-methoxyphenol
-4.547
-5.8
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl
hexachloroethane
0.885
-0.64
c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2
1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin
-1.147
-4.53
CCCC[C@@H](C)CC
3-methylheptane
3.03
2.97
C(CBr)Br
1,2-dibromoethane
-1.275
-2.33
CCC[C@H](CC)O
hexan-3-ol
-2.585
-4.06
CC[C@H](C)O
butan-2-ol
-3.145
-4.62
c1c(cc(cc1Cl)Cl)Cl
1,3,5-trichlorobenzene
0.326
-0.78
Cc1ccnc(c1)C
2,4-dimethylpyridine
-3.282
-4.86
CCCCCC(=O)OCC
ethyl hexanoate
-2.929
-2.23
c1cc(ccc1N)N(=O)=O
4-nitroaniline
-9.416
-9.82
c1cc(c(c(c1)Cl)C#N)Cl
dichlobenil
-3.32
-4.71
CCSCC
ethylsulfanylethane
0.299
-1.46
C(CBr)Cl
1-bromo-2-chloro-ethane
-0.8
-1.95
CCCCC[N+](=O)[O-]
1-nitropentane
-1.325
-2.82
COc1cccc(c1)N
3-methoxyaniline
-7.201
-7.29
c1ccc(cc1)O
phenol
-5.707
-6.6
C(CO[N+](=O)[O-])O[N+](=O)[O-]
1,2-dinitroxyethane
-6.227
-5.73
CC(C)Cl
2-chloropropane
0.833
-0.25
C[C@H](CC(C)C)O
4-methylpentan-2-ol
-2.907
-3.73
COC(=O)CCl
methyl 2-chloroacetate
-3.816
-4
CCc1cnccn1
2-ethylpyrazine
-5.809
-5.45
CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
-2.303
-3.51
CCCCC/C=C/C=O
oct-2-enal
-2.706
-3.43
Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl
terbacil
-13.769
-11.14
c1ccc2cc(ccc2c1)O
naphthalen-2-ol
-7.849
-8.11
CCOC(C)OCC
1,1-diethoxyethane
-1.795
-3.28
CC[C@@H](C)C(C)C
2,3-dimethylpentane
2.625
2.52
CN(CC(F)(F)F)c1ccccc1
N-methyl-N-(2,2,2-trifluoroethyl)aniline
-3.964
-1.92
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
trifluralin
-2.023
-3.25
CCCCOC(=O)C
butyl acetate
-3.406
-2.64
CC(C)C(C)C(C)C
2,3,4-trimethylpentane
2.674
2.56
c1ccc(cc1)I
iodobenzene
-1.057
-1.74
C[C@@H]1CCCC[C@@H]1C
1,2-dimethylcyclohexane
1.685
1.58
Cc1ccc(cc1)C=O
4-methylbenzaldehyde
-5.014
-4.27
CCOCCO
2-ethoxyethanol
-4.407
-6.69
Cc1cc(ccc1Cl)O
4-chloro-3-methyl-phenol
-5.14
-6.79
COC(=O)CC#N
methyl 2-cyanoacetate
-6.36
-6.72
C([N+](=O)[O-])(Cl)(Cl)Cl
trichloro(nitro)methane
-0.379
-1.45
c1ccc2ccccc2c1
naphthalene
-3.213
-2.4
CCc1cccc(c1N(COC)C(=O)CCl)CC
alachlor
-6.851
-8.21
CCCl
chloroethane
0.775
-0.63
CCCC(=O)CCC
heptan-4-one
-2.704
-2.92