smiles
stringlengths 1
98
| Compound ID
stringlengths 3
49
| ESOL predicted log solubility in mols per litre
float64 -9.7
1.09
| Minimum Degree
int64 0
2
| Molecular Weight
float64 16
781
| Number of H-Bond Donors
int64 0
11
| Number of Rings
int64 0
8
| Number of Rotatable Bonds
int64 0
23
| Polar Surface Area
float64 0
269
| measured log solubility in mols per litre
float64 -11.6
1.58
|
|---|---|---|---|---|---|---|---|---|---|
CC(C)N(=O)=O
|
2-Nitropropane
| -0.743
| 1
| 89.094
| 0
| 0
| 1
| 43.14
| -0.62
|
c1ccc2c(c1)[nH]c3ccccc32
|
Carbazole
| -3.836
| 2
| 167.211
| 1
| 3
| 0
| 15.79
| -5.27
|
OCC(O)C(O)CO
|
Erythritol
| 0.675
| 1
| 122.12
| 4
| 0
| 3
| 80.92
| 0.7
|
CCCOC(=O)c1ccc(N)cc1
|
Risocaine
| -2.709
| 1
| 179.219
| 1
| 1
| 3
| 52.32
| -2.452
|
CNC(=O)C=C(C)OP(=O)(OC)OC
|
Azodrin
| -0.949
| 1
| 223.165
| 1
| 0
| 5
| 73.86
| 0.651
|
O=C1CCC(=O)N1
|
Succinimide
| 0.282
| 1
| 99.089
| 1
| 1
| 0
| 46.17
| 0.3
|
CCC(C)C(C)C
|
2,3-Dimethylpentane
| -2.938
| 1
| 100.205
| 0
| 0
| 2
| 0
| -4.28
|
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
|
bupirimate
| -3.493
| 1
| 316.427
| 1
| 1
| 8
| 84.42
| -4.16
|
CCN2c1ncccc1N(C)C(=S)c3cccnc23
|
RTI 16
| -3.411
| 1
| 270.361
| 0
| 3
| 1
| 32.26
| -4.634
|
O2c1ccccc1N(CC)C(=O)c3ccccc23
|
RTI 9
| -3.784
| 1
| 239.274
| 0
| 3
| 1
| 29.54
| -3.68
|
C1CCOCC1
|
Tetrahydropyran
| -0.978
| 2
| 86.134
| 0
| 1
| 0
| 9.23
| -0.03
|
CCCCCC#C
|
1-Heptyne
| -2.155
| 1
| 96.173
| 0
| 0
| 3
| 0
| -3.01
|
c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O
|
osthole
| -4.076
| 1
| 244.29
| 0
| 2
| 3
| 39.44
| -4.314
|
c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2
|
3-Methylcholanthrene
| -6.311
| 1
| 268.359
| 0
| 5
| 0
| 0
| -7.92
|
CCOC(=O)c1ccccc1
|
Ethyl benzoate
| -2.775
| 1
| 150.177
| 0
| 1
| 2
| 26.3
| -2.32
|
ClCC(C)C
|
1-Chloro-2-methylpropane
| -1.924
| 1
| 92.569
| 0
| 0
| 1
| 0
| -2
|
CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C
|
Ethinyl estradiol
| -4.317
| 1
| 296.41
| 2
| 4
| 0
| 40.46
| -4.3
|
CCCCCCCCCCCC(=O)OC
|
methyl laurate
| -4.025
| 1
| 214.349
| 0
| 0
| 10
| 26.3
| -4.69
|
CCCSCCC
|
Di-n-propylsulfide
| -2.307
| 1
| 118.245
| 0
| 0
| 4
| 0
| -2.58
|
c1ccc2cc3cc4ccccc4cc3cc2c1
|
Napthacene
| -5.568
| 2
| 228.294
| 0
| 4
| 0
| 0
| -8.6
|
CCCCCBr
|
1-Bromopentane
| -2.658
| 1
| 151.047
| 0
| 0
| 3
| 0
| -3.08
|
CCCC/C=C/C
|
trans-2-Heptene
| -2.784
| 1
| 98.189
| 0
| 0
| 3
| 0
| -3.82
|
Cc1ncc(N(=O)=O)n1CCO
|
Metranidazole
| -0.859
| 1
| 171.156
| 1
| 1
| 3
| 81.19
| -1.26
|
CCCCCC1CCCC1
|
Pentylcyclopentane
| -3.869
| 1
| 140.27
| 0
| 1
| 4
| 0
| -6.08
|
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl
|
2,2',3,5,5',6-PCB
| -7.261
| 1
| 360.882
| 0
| 2
| 1
| 0
| -7.42
|
O=C1NC(=O)NC(=O)C1(CC)C(C)C
|
5-Ethyl-5-isopropylbarbituric acid
| -1.603
| 1
| 198.222
| 2
| 1
| 2
| 75.27
| -2.148
|
CC(Cl)(Cl)Cl
|
1,1,1-Trichloroethane
| -2.232
| 1
| 133.405
| 0
| 0
| 0
| 0
| -2
|
CON(C)C(=O)Nc1ccc(Cl)cc1
|
Monolinuron
| -2.948
| 1
| 214.652
| 1
| 1
| 2
| 41.57
| -2.57
|
O=C2NC(=O)C1(CCCCC1)C(=O)N2
|
Cyclohexyl-5-spirobarbituric acid
| -1.405
| 1
| 196.206
| 2
| 2
| 0
| 75.27
| -3.06
|
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
|
dimetan
| -2.304
| 1
| 211.261
| 0
| 1
| 1
| 46.61
| -0.85
|
Cc1ccc(Br)cc1
|
4-Bromotoluene
| -3.667
| 1
| 171.037
| 0
| 1
| 0
| 0
| -3.19
|
CCOCC
|
Diethyl ether
| -0.718
| 1
| 74.123
| 0
| 0
| 2
| 9.23
| -0.09
|
CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2
|
Rovral
| -4.004
| 1
| 330.171
| 1
| 2
| 2
| 69.72
| -4.376
|
CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
|
Benfluralin
| -5.205
| 1
| 335.282
| 0
| 1
| 7
| 89.52
| -5.53
|
Cc1cc(C)c(O)c(C)c1
|
2,4,6-Trimethylphenol
| -2.941
| 1
| 136.194
| 1
| 1
| 0
| 20.23
| -2.05
|
c1ccccc1
|
Benzene
| -2.418
| 2
| 78.114
| 0
| 1
| 0
| 0
| -1.64
|
Clc1ccc(I)cc1
|
p-Chloroiodobenzene
| -4.384
| 1
| 238.455
| 0
| 1
| 0
| 0
| -4.03
|
COc1ccc(NC(=O)N(C)C)cc1Cl
|
Metoxuron
| -2.683
| 1
| 228.679
| 1
| 1
| 2
| 41.57
| -2.564
|
CC(C)N(C(=O)CCl)c1ccccc1
|
propachlor
| -3.018
| 1
| 211.692
| 0
| 1
| 3
| 20.31
| -2.48
|
C=Cc1ccccc1
|
Styrene
| -2.85
| 1
| 104.152
| 0
| 1
| 1
| 0
| -2.82
|
COCOC
|
Dimethoxymethane
| 0.092
| 1
| 76.095
| 0
| 0
| 2
| 18.46
| 0.48
|
Cc1ccccc1C
|
o-Xylene
| -3.004
| 1
| 106.168
| 0
| 1
| 0
| 0
| -2.8
|
CCC(C)O
|
Butan-2-ol
| -0.616
| 1
| 74.123
| 1
| 0
| 1
| 20.23
| 0.47
|
Oc1ccc(O)cc1
|
1,4-Benzenediol
| -1.59
| 1
| 110.112
| 2
| 1
| 0
| 40.46
| -0.17
|
CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O
|
estriol
| -3.858
| 1
| 288.387
| 3
| 4
| 0
| 60.69
| -4.955
|
C1c2ccccc2c3cc4ccccc4cc13
|
Benzo(b)fluorene
| -5.189
| 2
| 216.283
| 0
| 4
| 0
| 0
| -8.04
|
O=C1CNC(=O)N1
|
hydantoin
| 0.603
| 1
| 100.077
| 2
| 1
| 0
| 58.2
| -0.4
|
c1(O)cc(O)ccc1CCCCCC
|
4-hexylresorcinol
| -3.493
| 1
| 194.274
| 2
| 1
| 5
| 40.46
| -2.59
|
C=CCS(=O)SCC=C
|
allicin
| -2.045
| 1
| 162.279
| 0
| 0
| 5
| 17.07
| -0.83
|
CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2
|
Coumaphos
| -5.04
| 1
| 362.771
| 0
| 2
| 6
| 57.9
| -5.382
|
Cc1c(C)c2c3ccccc3ccc2c4ccccc14
|
5,6-Dimethylchrysene
| -6.265
| 1
| 256.348
| 0
| 4
| 0
| 0
| -7.01
|
CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO
|
Betamethasone-17-valerate
| -5.062
| 1
| 476.585
| 2
| 4
| 6
| 100.9
| -4.71
|
O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2
|
uric acid
| -0.541
| 1
| 168.112
| 4
| 2
| 0
| 114.37
| -3.93
|
Oc1c(Cl)cc(Cl)c(Cl)c1Cl
|
2,3,4,6-Tetrachlorophenol
| -4.203
| 1
| 231.893
| 1
| 1
| 0
| 20.23
| -3.1
|
Clc1cccc(Cl)c1
|
1,3-Dichlorobenzene
| -3.558
| 1
| 147.004
| 0
| 1
| 0
| 0
| -3.04
|
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
|
DDT
| -6.638
| 1
| 354.491
| 0
| 2
| 2
| 0
| -7.15
|
CC(C)COC=O
|
Isobutyl formate
| -1.095
| 1
| 102.133
| 0
| 0
| 3
| 26.3
| -1.01
|
c1ccccc1SC
|
thioanisole
| -2.87
| 1
| 124.208
| 0
| 1
| 1
| 0
| -2.39
|
CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23
|
RTI 13
| -4.45
| 1
| 322.29
| 1
| 3
| 1
| 58.12
| -4.207
|
CCCCCC
|
Hexane
| -2.615
| 1
| 86.178
| 0
| 0
| 3
| 0
| -3.84
|
COC(=O)c1cccnc1
|
methyl nicotinate
| -1.621
| 1
| 137.138
| 0
| 1
| 1
| 39.19
| -0.46
|
NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F
|
Bendroflumethiazide
| -3.741
| 1
| 421.422
| 3
| 3
| 3
| 118.36
| -3.59
|
Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
|
2,3,3',4,4',5-PCB
| -7.425
| 1
| 360.882
| 0
| 2
| 1
| 0
| -7.82
|
CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C
|
Vinclozolin
| -4.377
| 1
| 286.114
| 0
| 2
| 2
| 46.61
| -4.925
|
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
|
Cyanazine
| -2.49
| 1
| 240.698
| 2
| 1
| 4
| 86.52
| -3.15
|
c1ccc2c(c1)c3ccccc3c4ccccc24
|
Triphenylene
| -5.568
| 2
| 228.294
| 0
| 4
| 0
| 0
| -6.726
|
CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2
|
Dienestrol
| -4.775
| 1
| 266.34
| 2
| 2
| 3
| 40.46
| -4.95
|
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
|
Di(2-ethylhexyl)-phthalate
| -7.117
| 1
| 390.564
| 0
| 1
| 14
| 52.6
| -6.96
|
CCc1ccccn1
|
2-Ethyl pyridine
| -2.051
| 1
| 107.156
| 0
| 1
| 1
| 12.89
| 0.51
|
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
|
Naled
| -3.548
| 1
| 380.784
| 0
| 0
| 5
| 44.76
| -2.28
|
c1ccc(cc1)c2ccccc2
|
Biphenyl
| -4.079
| 2
| 154.212
| 0
| 2
| 1
| 0
| -4.345
|
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl
|
2,2',4,4',6,6'-PCB
| -7.179
| 1
| 360.882
| 0
| 2
| 1
| 0
| -8.71
|
CN(C)c1nc(nc(n1)N(C)C)N(C)C
|
Altretamine
| -2.492
| 1
| 210.285
| 0
| 1
| 3
| 48.39
| -3.364
|
CC(C)CC(C)(C)O
|
2,4-Dimethyl-2-pentanol
| -1.647
| 1
| 116.204
| 1
| 0
| 2
| 20.23
| -0.92
|
O=C2NC(=O)C1(CCCCCC1)C(=O)N2
|
Cycloheptyl-5-spirobarbituric acid
| -1.844
| 1
| 210.233
| 2
| 2
| 0
| 75.27
| -3.168
|
OCC1OC(O)(CO)C(O)C1O
|
Fructose
| 0.471
| 1
| 180.156
| 5
| 1
| 2
| 110.38
| 0.64
|
Cc1cc(C)cc(O)c1
|
3,5-Dimethylphenol
| -2.652
| 1
| 122.167
| 1
| 1
| 0
| 20.23
| -1.4
|
ClCC#CCOC(=O)Nc1cccc(Cl)c1
|
Barban
| -4.16
| 1
| 258.104
| 1
| 1
| 2
| 38.33
| -4.37
|
CC(=O)Nc1ccc(Cl)cc1
|
p-Chloroacetanilide
| -2.642
| 1
| 169.611
| 1
| 1
| 1
| 29.1
| -2.843
|
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
|
2,2',3,4,5,5',6-PCB
| -7.898
| 1
| 395.327
| 0
| 2
| 1
| 0
| -8.94
|
CCC(C)(C)C
|
2,2-Dimethylbutane
| -2.584
| 1
| 86.178
| 0
| 0
| 0
| 0
| -3.55
|
CNc1ccccc1
|
N-Methylaniline
| -2.097
| 1
| 107.156
| 1
| 1
| 1
| 12.03
| -1.28
|
C=CCC=C
|
1,4-Pentadiene
| -1.758
| 1
| 68.119
| 0
| 0
| 2
| 0
| -2.09
|
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
|
Hydrocortisone 21-acetate
| -3.692
| 1
| 404.503
| 2
| 4
| 3
| 100.9
| -4.88
|
Cc1cc(cc(N(=O)=O)c1O)N(=O)=O
|
DNOC
| -2.818
| 1
| 198.134
| 1
| 1
| 2
| 106.51
| -1.456
|
OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O
|
Lorazepam
| -3.75
| 1
| 321.163
| 2
| 3
| 1
| 61.69
| -3.604
|
Oc1cccc(Cl)c1
|
3-Chlorophenol
| -2.761
| 1
| 128.558
| 1
| 1
| 0
| 20.23
| -0.7
|
Clc1cccc(Br)c1
|
m-Chlorobromobenzene
| -3.928
| 1
| 191.455
| 0
| 1
| 0
| 0
| -3.21
|
NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl
|
chlorothiazide
| -1.752
| 1
| 295.729
| 2
| 2
| 1
| 118.69
| -3.05
|
O=C1NC(=O)NC(=O)C1(C)CC
|
5-Methyl-5-ethylbarbituric acid
| -0.911
| 1
| 170.168
| 2
| 1
| 1
| 75.27
| -1.228
|
OCCOc1ccccc1
|
2-Phenoxyethanol
| -1.761
| 1
| 138.166
| 1
| 1
| 3
| 29.46
| -0.7
|
C(c1ccccc1)c2ccccc2
|
Diphenylmethane
| -4.09
| 2
| 168.239
| 0
| 2
| 2
| 0
| -4.08
|
CCCCCC(O)CC
|
3-Octanol
| -2.033
| 1
| 130.231
| 1
| 0
| 5
| 20.23
| -1.98
|
CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O
|
Flumetralin
| -6.584
| 1
| 421.734
| 0
| 2
| 6
| 89.52
| -6.78
|
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
|
Propazine
| -3.329
| 1
| 229.715
| 2
| 1
| 4
| 62.73
| -4.43
|
CCCC(C)CO
|
2-Methylpentanol
| -1.381
| 1
| 102.177
| 1
| 0
| 3
| 20.23
| -1.11
|
CCCCC(C)(C)O
|
2-Methyl-2-hexanol
| -1.663
| 1
| 116.204
| 1
| 0
| 3
| 20.23
| -1.08
|
CCc1ccccc1
|
Ethylbenzene
| -2.988
| 1
| 106.168
| 0
| 1
| 1
| 0
| -2.77
|
O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C
|
5-(3-Methyl-2-butenyl)-5-ethylbarbital
| -2.126
| 1
| 224.26
| 2
| 1
| 3
| 75.27
| -2.253
|
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
|
Heptachlor
| -5.26
| 1
| 373.321
| 0
| 3
| 0
| 0
| -6.317
|
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