smiles
stringlengths 1
98
| Compound ID
stringlengths 3
49
| ESOL predicted log solubility in mols per litre
float64 -9.7
0.83
| Minimum Degree
int64 0
2
| Molecular Weight
float64 16
781
| Number of H-Bond Donors
int64 0
6
| Number of Rings
int64 0
8
| Number of Rotatable Bonds
int64 0
23
| Polar Surface Area
float64 0
203
| measured log solubility in mols per litre
float64 -11.6
1.58
|
|---|---|---|---|---|---|---|---|---|---|
CC(C)=CCCC(C)=CC(=O)
|
citral
| -2.579
| 1
| 152.237
| 0
| 0
| 4
| 17.07
| -2.06
|
CCCC=C
|
1-Pentene
| -2.01
| 1
| 70.135
| 0
| 0
| 2
| 0
| -2.68
|
CCCCCCCCCCCCCC
|
Tetradecane
| -5.45
| 1
| 198.394
| 0
| 0
| 11
| 0
| -7.96
|
CC(C)Cl
|
2-Chloropropane
| -1.585
| 1
| 78.542
| 0
| 0
| 0
| 0
| -1.41
|
CCC(C)CO
|
2-Methylbutanol
| -1.027
| 1
| 88.15
| 1
| 0
| 2
| 20.23
| -0.47
|
CCCCCCCCCC(C)O
|
2-Undecanol
| -3.096
| 1
| 172.312
| 1
| 0
| 8
| 20.23
| -2.94
|
CCOP(=S)(OCC)SCSCC
|
Phorate
| -3.747
| 1
| 260.386
| 0
| 0
| 8
| 18.46
| -4.11
|
CCCCCCCO
|
1-Heptanol
| -1.751
| 1
| 116.204
| 1
| 0
| 5
| 20.23
| -1.81
|
CCCCCCCC(=O)OC
|
Methyl octanoate
| -2.608
| 1
| 158.241
| 0
| 0
| 6
| 26.3
| -3.17
|
CCOP(=S)(OCC)SCSC(C)(C)C
|
Terbufos
| -4.367
| 1
| 288.44
| 0
| 0
| 7
| 18.46
| -4.755
|
ClC(=C)Cl
|
1,1-Dichloroethylene
| -1.939
| 1
| 96.944
| 0
| 0
| 0
| 0
| -1.64
|
CCCCC=O
|
Valeraldehyde
| -1.103
| 1
| 86.134
| 0
| 0
| 3
| 17.07
| -0.85
|
CCCCCCCI
|
1-Iodoheptane
| -3.904
| 1
| 226.101
| 0
| 0
| 5
| 0
| -4.81
|
OCCCC=C
|
4-Pentene-1-ol
| -0.791
| 1
| 86.134
| 1
| 0
| 3
| 20.23
| -0.15
|
CC(C)OC=O
|
Isopropyl formate
| -0.684
| 1
| 88.106
| 0
| 0
| 2
| 26.3
| -0.63
|
CCCCCC(C)O
|
2-Heptanol
| -1.678
| 1
| 116.204
| 1
| 0
| 4
| 20.23
| -1.55
|
CCCCCCC#C
|
1-Octyne
| -2.509
| 1
| 110.2
| 0
| 0
| 4
| 0
| -3.66
|
CC(C)CCC(C)(C)C
|
2,2,5-Trimethylhexane
| -3.631
| 1
| 128.259
| 0
| 0
| 2
| 0
| -5.05
|
CCCC(=O)C
|
2-Pentanone
| -0.846
| 1
| 86.134
| 0
| 0
| 2
| 17.07
| -0.19
|
CCCOC(=O)CC
|
Methyl butyrate
| -1.545
| 1
| 116.16
| 0
| 0
| 3
| 26.3
| -0.82
|
CCC(Br)(CC)C(=O)NC(N)=O
|
Carbromal
| -2.198
| 1
| 237.097
| 2
| 0
| 3
| 72.19
| -2.68
|
CCCCC(=O)OCC
|
Pentyl propanoate
| -1.899
| 1
| 130.187
| 0
| 0
| 4
| 26.3
| -2.25
|
CC(C)CCOC(=O)C
|
Isopentyl acetate
| -1.817
| 1
| 130.187
| 0
| 0
| 3
| 26.3
| -1.92
|
CCCBr
|
1-Bromopropane
| -1.949
| 1
| 122.993
| 0
| 0
| 1
| 0
| -1.73
|
COP(=S)(OC)SCC(=O)N(C)C=O
|
Formothion
| -2.087
| 1
| 257.273
| 0
| 0
| 6
| 55.84
| -1.995
|
NC(=S)N
|
Thiourea
| 0.329
| 1
| 76.124
| 2
| 0
| 0
| 52.04
| 0.32
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl
|
Hexachloroethane
| -4.215
| 1
| 236.74
| 0
| 0
| 0
| 0
| -3.67
|
CCCN(=O)=O
|
1-Nitropropane
| -0.816
| 1
| 89.094
| 0
| 0
| 2
| 43.14
| -0.8
|
CCCOC(C)C
|
Propylisopropylether
| -1.354
| 1
| 102.177
| 0
| 0
| 3
| 9.23
| -1.34
|
ClCCl
|
Dichloromethane
| -1.156
| 1
| 84.933
| 0
| 0
| 0
| 0
| -0.63
|
COC=O
|
Methyl formate
| -0.048
| 1
| 60.052
| 0
| 0
| 1
| 26.3
| 0.58
|
CC(C)C
|
2-Methylpropane
| -1.891
| 1
| 58.124
| 0
| 0
| 0
| 0
| -2.55
|
CCCCC
|
Pentane
| -2.261
| 1
| 72.151
| 0
| 0
| 2
| 0
| -3.18
|
CCCC(=C)C
|
2-Methyl-1-Pentene
| -2.348
| 1
| 84.162
| 0
| 0
| 2
| 0
| -3.03
|
CC(C)C(C)C(C)C
|
2,3,4-Trimethylpentane
| -3.276
| 1
| 114.232
| 0
| 0
| 2
| 0
| -4.8
|
CCCCCCCCC=C
|
1-Decene
| -3.781
| 1
| 140.27
| 0
| 0
| 7
| 0
| -5.51
|
CC(=O)OCC(COC(=O)C)OC(=O)C
|
Glyceryl triacetate
| -1.285
| 1
| 218.205
| 0
| 0
| 5
| 78.9
| -0.6
|
CCCCCCCBr
|
1-Bromoheptane
| -3.366
| 1
| 179.101
| 0
| 0
| 5
| 0
| -4.43
|
CCOC(=O)CC(=O)OCC
|
Malonic acid diethylester
| -1.413
| 1
| 160.169
| 0
| 0
| 4
| 52.6
| -0.82
|
CC/C=C/C
|
trans-2-Pentene
| -2.076
| 1
| 70.135
| 0
| 0
| 1
| 0
| -2.54
|
ClC=C(Cl)Cl
|
Trichloroethylene
| -2.312
| 1
| 131.389
| 0
| 0
| 0
| 0
| -1.96
|
CO
|
Methanol
| 0.441
| 1
| 32.042
| 1
| 0
| 0
| 20.23
| 1.57
|
CCC(=O)C
|
2-Butanone
| -0.491
| 1
| 72.107
| 0
| 0
| 1
| 17.07
| 0.52
|
CCCCCCO
|
1-Hexanol
| -1.397
| 1
| 102.177
| 1
| 0
| 4
| 20.23
| -1.24
|
CCCCCCl
|
1-Chloropentane
| -2.294
| 1
| 106.596
| 0
| 0
| 3
| 0
| -2.73
|
C=CC=C
|
1,3-Butadiene
| -1.376
| 1
| 54.092
| 0
| 0
| 1
| 0
| -1.87
|
CCCOC(=O)C
|
Propyl acetate
| -1.125
| 1
| 102.133
| 0
| 0
| 2
| 26.3
| -0.72
|
NC(=O)CCl
|
chloroacetamide
| -0.106
| 1
| 93.513
| 1
| 0
| 1
| 43.09
| -0.02
|
CCCCCC=O
|
Caproaldehyde
| -1.457
| 1
| 100.161
| 0
| 0
| 4
| 17.07
| -1.3
|
CC(C)=CCC/C(C)=C\CO
|
Nerol
| -2.603
| 1
| 154.253
| 1
| 0
| 4
| 20.23
| -2.46
|
CCN(=O)=O
|
Nitroethane
| -0.462
| 1
| 75.067
| 0
| 0
| 1
| 43.14
| -0.22
|
CCCC(C)(COC(N)=O)COC(N)=O
|
Meprobamate
| -1.376
| 1
| 218.253
| 2
| 0
| 6
| 104.64
| -1.807
|
CI
|
Iodomethane
| -1.646
| 1
| 141.939
| 0
| 0
| 0
| 0
| -1
|
CCCCC(=O)CCCC
|
5-Nonanone
| -2.329
| 1
| 142.242
| 0
| 0
| 6
| 17.07
| -2.58
|
CCC(C)CC
|
3-Methylpentane
| -2.6
| 1
| 86.178
| 0
| 0
| 2
| 0
| -3.68
|
ClCC#N
|
Chloroacetonitrile
| -0.448
| 1
| 75.498
| 0
| 0
| 0
| 23.79
| -0.092
|
CCCCCCCCC(=O)OCC
|
Ethyl nonanoate
| -3.316
| 1
| 186.295
| 0
| 0
| 8
| 26.3
| -3.8
|
CCC(C)Cl
|
2-Chlorobutane
| -1.94
| 1
| 92.569
| 0
| 0
| 1
| 0
| -1.96
|
CCCCC#C
|
1-Hexyne
| -1.801
| 1
| 82.146
| 0
| 0
| 2
| 0
| -2.36
|
CCCCCCCC#C
|
1-Nonyne
| -2.864
| 1
| 124.227
| 0
| 0
| 5
| 0
| -4.24
|
CC(C)OC(C)C
|
Diisopropyl ether
| -1.281
| 1
| 102.177
| 0
| 0
| 2
| 9.23
| -1.1
|
CNN
|
Methyl hydrazine
| 0.543
| 1
| 46.073
| 2
| 0
| 0
| 38.05
| 1.34
|
CC#C
|
Propyne
| -0.672
| 1
| 40.065
| 0
| 0
| 0
| 0
| -0.41
|
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
|
Propetamphos
| -2.826
| 1
| 281.314
| 1
| 0
| 7
| 56.79
| -3.408
|
C=CC=O
|
Acrolein
| -0.184
| 1
| 56.064
| 0
| 0
| 1
| 17.07
| 0.57
|
CCCCl
|
1-Chloropropane
| -1.585
| 1
| 78.542
| 0
| 0
| 1
| 0
| -1.47
|
CCOC(=O)C
|
Ethyl acetate
| -0.77
| 1
| 88.106
| 0
| 0
| 1
| 26.3
| -0.04
|
CCCC(C)(C)C
|
2,2-Dimethylpentane
| -2.938
| 1
| 100.205
| 0
| 0
| 1
| 0
| -4.36
|
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
|
dibutyl sebacate
| -4.726
| 1
| 314.466
| 0
| 0
| 15
| 52.6
| -3.896
|
CC(=C)C=C
|
2-Methyl-1,3-Butadiene
| -1.714
| 1
| 68.119
| 0
| 0
| 1
| 0
| -2.03
|
CC(C)=CCCC(O)(C)C=C
|
linalool
| -2.399
| 1
| 154.253
| 1
| 0
| 4
| 20.23
| -1.99
|
OCC(O)C(O)C(O)C(O)CO
|
mannitol
| 0.647
| 1
| 182.172
| 6
| 0
| 5
| 121.38
| 0.06
|
CCCC(=O)CCC
|
4-Heptanone
| -1.62
| 1
| 114.188
| 0
| 0
| 4
| 17.07
| -1.3
|
CC(=O)C(C)(C)C
|
3,3-Dimethyl-2-butanone
| -1.25
| 1
| 100.161
| 0
| 0
| 0
| 17.07
| -0.72
|
ClC(Cl)(Cl)C#N
|
Trichloroacetonitrile
| -2.019
| 1
| 144.388
| 0
| 0
| 0
| 23.79
| -2.168
|
CCCCCCCCC(=O)C
|
2-Decanone
| -2.617
| 1
| 156.269
| 0
| 0
| 7
| 17.07
| -3.3
|
CSC
|
Dimethyl sulfide
| -0.758
| 1
| 62.137
| 0
| 0
| 0
| 0
| -0.45
|
CCOC(=O)N
|
O-Ethyl carbamate
| -0.218
| 1
| 89.094
| 1
| 0
| 1
| 52.32
| 0.85
|
CC(C)C(O)C(C)C
|
2,4-Dimethyl-3-pentanol
| -1.647
| 1
| 116.204
| 1
| 0
| 2
| 20.23
| -1.22
|
CCCCBr
|
1-Bromobutane
| -2.303
| 1
| 137.02
| 0
| 0
| 2
| 0
| -2.37
|
CC(C)CC(=O)C
|
4-Methyl-2-pentanone
| -1.184
| 1
| 100.161
| 0
| 0
| 2
| 17.07
| -0.74
|
OCC(O)C(O)C(O)C(O)CO
|
Sorbitol
| 0.647
| 1
| 182.172
| 6
| 0
| 5
| 121.38
| 1.09
|
CCS
|
Ethanethiol
| -0.968
| 1
| 62.137
| 1
| 0
| 0
| 0
| -0.6
|
ClCC(Cl)Cl
|
1,1,2-Trichloroethane
| -1.961
| 1
| 133.405
| 0
| 0
| 1
| 0
| -1.48
|
CCCCCCCCl
|
1-Chloroheptane
| -3.003
| 1
| 134.65
| 0
| 0
| 5
| 0
| -4
|
ClC(Cl)C(Cl)Cl
|
1,1,2,2-Tetrachloroethane
| -2.549
| 1
| 167.85
| 0
| 0
| 1
| 0
| -1.74
|
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
|
Dimecron
| -2.426
| 1
| 299.691
| 0
| 0
| 8
| 65.07
| 0.523
|
CCCCCCCl
|
1-Chlorohexane
| -2.648
| 1
| 120.623
| 0
| 0
| 4
| 0
| -3.12
|
CCCCCCCCCCCCCCCCCCCCCCCCCC
|
hexacosane
| -9.702
| 1
| 366.718
| 0
| 0
| 23
| 0
| -8.334
|
CC(Cl)Cl
|
1,1-Dichloroethane
| -1.576
| 1
| 98.96
| 0
| 0
| 0
| 0
| -1.29
|
ClC(Cl)(Cl)Cl
|
Tetrachloromethane
| -2.607
| 1
| 153.823
| 0
| 0
| 0
| 0
| -2.31
|
COC(C)(C)C
|
Methyl t-butyl ether
| -0.984
| 1
| 88.15
| 0
| 0
| 0
| 9.23
| -0.24
|
CCCCCCCCCCCCCCCCO
|
1-Hexadecanol
| -4.94
| 1
| 242.447
| 1
| 0
| 14
| 20.23
| -7
|
CCC(C)(C)CO
|
2,2-Dimethyl-1-butanol
| -1.365
| 1
| 102.177
| 1
| 0
| 2
| 20.23
| -1.04
|
CCCOC(=O)CCC
|
Ethyl pentanoate
| -1.899
| 1
| 130.187
| 0
| 0
| 4
| 26.3
| -1.75
|
CCCOC=O
|
Propyl formate
| -0.757
| 1
| 88.106
| 0
| 0
| 3
| 26.3
| -0.49
|
CC(C)CC(C)C
|
2,4-Dimethylpentane
| -2.938
| 1
| 100.205
| 0
| 0
| 2
| 0
| -4.26
|
CCCCCCCCCC(=O)OCC
|
Ethyl decanoate
| -3.671
| 1
| 200.322
| 0
| 0
| 9
| 26.3
| -4.1
|
CCCOCC
|
Ethyl propyl ether
| -1.072
| 1
| 88.15
| 0
| 0
| 3
| 9.23
| -0.66
|
CC(C)O
|
2-Propanol
| -0.261
| 1
| 60.096
| 1
| 0
| 0
| 20.23
| 0.43
|
Subsets and Splits
Extract SMILES and Solubility
This query extracts SMILES strings and their predicted solubility, providing basic data retrieval rather than deep insights.