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
|
|---|---|---|---|---|---|---|---|---|---|
CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O
|
butallylonal
| -2.766
| 1
| 303.156
| 2
| 1
| 4
| 75.27
| -2.647
|
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
|
Fenpropathrin
| -6.15
| 1
| 349.43
| 0
| 3
| 5
| 59.32
| -6.025
|
COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
|
Methoprene
| -4.795
| 1
| 310.478
| 0
| 0
| 10
| 35.53
| -5.19
|
CCOC(=O)CC
|
Ethyl propionate
| -1.191
| 1
| 102.133
| 0
| 0
| 2
| 26.3
| -0.66
|
CSc1nc(NC(C)C)nc(NC(C)C)n1
|
Prometryn
| -3.693
| 1
| 241.364
| 2
| 1
| 5
| 62.73
| -4.1
|
CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1
|
Buturon
| -3.199
| 1
| 236.702
| 1
| 1
| 2
| 32.34
| -3.9
|
Cc1cc2ccccc2cc1C
|
2,3-Dimethylnaphthalene
| -4.116
| 1
| 156.228
| 0
| 2
| 0
| 0
| -4.72
|
Clc1ccc(cc1)c2cc(Cl)ccc2Cl
|
2,4',5-PCB
| -5.762
| 1
| 257.547
| 0
| 2
| 1
| 0
| -6.25
|
Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
|
2,3',4,4',5-PCB
| -7.343
| 1
| 360.882
| 0
| 2
| 1
| 0
| -7.39
|
NC(N)=NC#N
|
2-cyanoguanidine
| 0.361
| 1
| 84.082
| 2
| 0
| 0
| 88.19
| -0.31
|
ClC(Cl)(Cl)N(=O)=O
|
Chloropicrin
| -1.866
| 1
| 164.375
| 0
| 0
| 0
| 43.14
| -2
|
Clc1cccc(Cl)c1c2ccccc2
|
2,6-PCB
| -4.984
| 1
| 223.102
| 0
| 2
| 1
| 0
| -5.21
|
COc1ccc(C=O)cc1
|
p-Methoxybenzaldehyde
| -2.252
| 1
| 136.15
| 0
| 1
| 2
| 26.3
| -1.49
|
CC(=O)Nc1ccc(cc1)N(=O)=O
|
4-Nitroacetanilide
| -2.219
| 1
| 180.163
| 1
| 1
| 2
| 72.24
| -2.692
|
CCCCCCC(=O)OCC
|
Ethyl heptanoate
| -2.608
| 1
| 158.241
| 0
| 0
| 6
| 26.3
| -2.74
|
CC(=O)Nc1ccc(O)cc1
|
p-Hydroxyacetanilide
| -1.495
| 1
| 151.165
| 2
| 1
| 1
| 49.33
| -1.03
|
c2ccc1[nH]ncc1c2
|
indazole
| -2.34
| 2
| 118.139
| 1
| 2
| 0
| 28.68
| -2.16
|
CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO
|
triamcinolone acetonide
| -3.928
| 1
| 434.504
| 2
| 5
| 2
| 93.06
| -4.31
|
Nc2nc1[nH]cnc1c(=O)[nH]2
|
guanine
| -0.67
| 1
| 151.129
| 3
| 2
| 0
| 100.45
| -3.583
|
COC(=O)C
|
Methyl acetate
| -0.416
| 1
| 74.079
| 0
| 0
| 0
| 26.3
| 0.46
|
CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O
|
Stanolone
| -3.882
| 1
| 290.447
| 1
| 4
| 0
| 37.3
| -4.743
|
CCCC(O)C=C
|
1-Hexene-3-ol
| -1.199
| 1
| 100.161
| 1
| 0
| 3
| 20.23
| -0.59
|
OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7
|
norbormide
| -4.238
| 1
| 511.581
| 2
| 7
| 5
| 92.18
| -3.931
|
CCCCOCCCC
|
Dibutyl ether
| -2.135
| 1
| 130.231
| 0
| 0
| 6
| 9.23
| -1.85
|
CCCCCCCCCCCCO
|
1-Dodecanol
| -3.523
| 1
| 186.339
| 1
| 0
| 10
| 20.23
| -4.8
|
CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23
|
RTI 6
| -3.335
| 1
| 313.361
| 2
| 3
| 4
| 81.59
| -3.36
|
CCCC(C)(C)O
|
2-Methyl-2-pentanol
| -1.308
| 1
| 102.177
| 1
| 0
| 2
| 20.23
| -0.49
|
Nc1nc(=O)[nH]cc1F
|
Flucytosine
| -0.132
| 1
| 129.094
| 2
| 1
| 0
| 71.77
| -0.972
|
CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC
|
stadacaine
| -5.128
| 1
| 293.407
| 0
| 1
| 9
| 38.77
| -3.84
|
CCCCCC(C)(C)O
|
2-Methyl-2-heptanol
| -2.017
| 1
| 130.231
| 1
| 0
| 4
| 20.23
| -1.72
|
Cc1c(C)c(C)c(C)c(C)c1C
|
Hexamethylbenzene
| -4.361
| 1
| 162.276
| 0
| 1
| 0
| 0
| -5.23
|
CC(C)c1ccc(C)cc1O
|
Thymol
| -3.129
| 1
| 150.221
| 1
| 1
| 1
| 20.23
| -2.22
|
c2cnc1ncncc1n2
|
Pteridine
| -0.906
| 2
| 132.126
| 0
| 2
| 0
| 51.56
| 0.02
|
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O
|
Parathion
| -3.949
| 1
| 291.265
| 0
| 1
| 7
| 70.83
| -4.66
|
C
|
Methane
| -0.636
| 0
| 16.043
| 0
| 0
| 0
| 0
| -0.9
|
c2ccc1NCCc1c2
|
indoline
| -2.195
| 2
| 119.167
| 1
| 2
| 0
| 12.03
| -1.04
|
O=N(=O)c1cccc2ccccc12
|
1-Nitronapthalene
| -3.414
| 1
| 173.171
| 0
| 2
| 1
| 43.14
| -3.54
|
CCC(C)C(=O)C
|
3-Methyl-2-pentanone
| -1.266
| 1
| 100.161
| 0
| 0
| 2
| 17.07
| -0.67
|
Nc1nc(O)nc2nc[nH]c12
|
isoguanine
| -1.74
| 1
| 151.129
| 3
| 2
| 0
| 100.71
| -3.401
|
OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5
|
bromadiolone
| -7.877
| 1
| 527.414
| 2
| 5
| 6
| 70.67
| -4.445
|
CN(=O)=O
|
Nitromethane
| -0.042
| 1
| 61.04
| 0
| 0
| 0
| 43.14
| 0.26
|
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl
|
Triallate
| -4.578
| 1
| 304.67
| 0
| 0
| 4
| 20.31
| -4.88
|
C=CCCC=C
|
1,5-Hexadiene
| -2.112
| 1
| 82.146
| 0
| 0
| 3
| 0
| -2.68
|
c2ccc1[nH]ccc1c2
|
Indole
| -2.654
| 2
| 117.151
| 1
| 2
| 0
| 15.79
| -1.52
|
CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O
|
Androstenedione
| -3.393
| 1
| 286.415
| 0
| 4
| 0
| 34.14
| -3.69
|
CCCCC=C
|
1-Hexene
| -2.364
| 1
| 84.162
| 0
| 0
| 3
| 0
| -3.23
|
Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O
|
Xipamide
| -3.642
| 1
| 354.815
| 3
| 2
| 3
| 109.49
| -3.79
|
CCC1CCCCC1
|
Ethylcyclohexane
| -3.245
| 1
| 112.216
| 0
| 1
| 1
| 0
| -4.25
|
CCCCCCCC(=O)C
|
2-Nonanone
| -2.263
| 1
| 142.242
| 0
| 0
| 6
| 17.07
| -2.58
|
COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3
|
Mebendazole
| -4.118
| 1
| 295.298
| 2
| 3
| 3
| 84.08
| -3.88
|
CC(C)OC(=O)Nc1cccc(Cl)c1
|
Chloropham
| -3.544
| 1
| 213.664
| 1
| 1
| 2
| 38.33
| -3.38
|
CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23
|
RTI 12
| -3.446
| 1
| 288.738
| 0
| 3
| 1
| 49.33
| -4.114
|
CNC(=O)Oc1cccc2ccccc12
|
Carbaryl
| -3.087
| 1
| 201.225
| 1
| 2
| 1
| 38.33
| -3.224
|
C#C
|
Ethyne
| -0.252
| 1
| 26.038
| 0
| 0
| 0
| 0
| 0.29
|
Cc1cncc(C)c1
|
3,5-Dimethylpyridine
| -2.098
| 1
| 107.156
| 0
| 1
| 0
| 12.89
| 0.38
|
C1C=CCC=C1
|
1,4-Cyclohexadiene
| -1.842
| 2
| 80.13
| 0
| 1
| 0
| 0
| -2.06
|
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
|
Mecarbam
| -3.738
| 1
| 329.38
| 0
| 0
| 8
| 65.07
| -2.518
|
CC(O)c1ccccc1
|
1-Phenylethanol
| -1.919
| 1
| 122.167
| 1
| 1
| 1
| 20.23
| -0.92
|
CC(Cl)CCl
|
1,2-Dichloropropane
| -1.794
| 1
| 112.987
| 0
| 0
| 1
| 0
| -1.6
|
CCCC=C(CC)C=O
|
2-Ethyl-2-hexanal
| -2.081
| 1
| 126.199
| 0
| 0
| 4
| 17.07
| -2.46
|
CCOP(=S)(OCC)SCCSCC
|
Disulfoton
| -3.975
| 1
| 274.413
| 0
| 0
| 9
| 18.46
| -4.23
|
CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
|
methyltestosterone acetate
| -4.863
| 1
| 344.495
| 0
| 4
| 1
| 43.37
| -5.284
|
Clc1ccc(cc1)c2c(Cl)cccc2Cl
|
2,4,6-PCB
| -5.604
| 1
| 257.547
| 0
| 2
| 1
| 0
| -6.14
|
Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2
|
difluron
| -4.692
| 1
| 310.687
| 2
| 2
| 2
| 58.2
| -6.02
|
Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
|
Triclosan
| -5.645
| 1
| 289.545
| 1
| 2
| 2
| 29.46
| -4.46
|
c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1
|
diisooctyl phthalate
| -7.117
| 1
| 390.564
| 0
| 1
| 14
| 52.6
| -6.637
|
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
|
Corticosterone
| -3.454
| 1
| 346.467
| 2
| 4
| 2
| 74.6
| -3.24
|
Cc1cc(C)cc(C)c1
|
1,3,5-Trimethylbenzene
| -3.375
| 1
| 120.195
| 0
| 1
| 0
| 0
| -3.4
|
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
|
dioctyl phthalate
| -7.148
| 1
| 390.564
| 0
| 1
| 16
| 52.6
| -5.115
|
CCCCCCCCCCCCCCCO
|
1-Pentadecanol
| -4.586
| 1
| 228.42
| 1
| 0
| 13
| 20.23
| -6.35
|
Clc1cccc(Cl)c1c2c(Cl)cccc2Cl
|
2,2',6,6'-PCB
| -5.915
| 1
| 291.992
| 0
| 2
| 1
| 0
| -7.39
|
O=C1NC(=O)NC(=O)C1(C)C
|
5,5-Dimethylbarbituric acid
| -0.556
| 1
| 156.141
| 2
| 1
| 0
| 75.27
| -1.742
|
CC(C)I
|
2-Iodopropane
| -2.486
| 1
| 169.993
| 0
| 0
| 0
| 0
| -2.09
|
O=N(=O)c1ccccc1N(=O)=O
|
1,2-Dinitrobenzene
| -2.281
| 1
| 168.108
| 0
| 1
| 2
| 86.28
| -3.1
|
CC(C)C(=O)C
|
3-Methyl-2-butanone
| -0.912
| 1
| 86.134
| 0
| 0
| 1
| 17.07
| -0.12
|
CCCCCCCCCCCCCCCC
|
Hexadecane
| -6.159
| 1
| 226.448
| 0
| 0
| 13
| 0
| -8.4
|
CC12CCC(CC1)C(C)(C)O2
|
1,8-Cineole
| -2.579
| 1
| 154.253
| 0
| 3
| 0
| 9.23
| -1.74
|
Cc2cccc3sc1nncn1c23
|
Tricyclazole
| -2.868
| 1
| 189.243
| 0
| 3
| 0
| 30.19
| -2.07
|
CCCCCCC(=O)C
|
2-Octanone
| -1.909
| 1
| 128.215
| 0
| 0
| 5
| 17.07
| -2.05
|
CCCCCCCCC(=O)OC
|
Methyl nonanoate
| -2.962
| 1
| 172.268
| 0
| 0
| 7
| 26.3
| -3.38
|
Fc1ccc(F)cc1
|
1,4-Difluorobenzene
| -2.636
| 1
| 114.094
| 0
| 1
| 0
| 0
| -1.97
|
O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13
|
Thalidomide
| -1.944
| 1
| 258.233
| 1
| 3
| 1
| 83.55
| -2.676
|
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
|
Trifluralin
| -5.205
| 1
| 335.282
| 0
| 1
| 7
| 89.52
| -5.68
|
CCO
|
Ethanol
| 0.02
| 1
| 46.069
| 1
| 0
| 0
| 20.23
| 1.1
|
O=C2NC(=O)C1(CCCC1)C(=O)N2
|
Cyclopentyl-5-spirobarbituric acid
| -0.966
| 1
| 182.179
| 2
| 2
| 0
| 75.27
| -2.349
|
c1c(NC(=O)OC(C)C(=O)NCC)cccc1
|
Carbetamide
| -2.29
| 1
| 236.271
| 2
| 1
| 4
| 67.43
| -1.83
|
CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
|
phenothrin
| -6.763
| 1
| 350.458
| 0
| 3
| 6
| 35.53
| -5.24
|
CN(C)C(=O)NC1CCCCCCC1
|
Cycluron
| -2.629
| 1
| 198.31
| 1
| 1
| 1
| 32.34
| -2.218
|
ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl
|
Mirex
| -6.155
| 1
| 545.546
| 0
| 6
| 0
| 0
| -6.8
|
CCCCCCCCBr
|
1-Bromooctane
| -3.721
| 1
| 193.128
| 0
| 0
| 6
| 0
| -5.06
|
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
|
Benomyl
| -2.902
| 1
| 290.323
| 2
| 2
| 4
| 85.25
| -4.883
|
CN(C)c2c(C)n(C)n(c1ccccc1)c2=O
|
aminopyrine
| -2.129
| 1
| 231.299
| 0
| 2
| 2
| 30.17
| -0.364
|
CCC(O)CC
|
3-Pentanol
| -0.97
| 1
| 88.15
| 1
| 0
| 2
| 20.23
| -0.24
|
Cc1ccc(cc1)N(=O)=O
|
p-Nitrotoluene
| -2.64
| 1
| 137.138
| 0
| 1
| 1
| 43.14
| -2.49
|
CC(C)CCCO
|
4-Methylpentanol
| -1.381
| 1
| 102.177
| 1
| 0
| 3
| 20.23
| -1.14
|
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C
|
Norethisterone
| -2.669
| 1
| 314.425
| 2
| 4
| 0
| 57.53
| -4.57
|
CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2
|
bromopropylate
| -5.833
| 1
| 428.12
| 1
| 2
| 4
| 46.53
| -4.93
|
Nc2cnn(c1ccccc1)c(=O)c2Cl
|
Pyrazon
| -2.603
| 1
| 221.647
| 1
| 2
| 1
| 60.91
| -2.878
|
CCC(C)(C)O
|
2-Methylbutan-2-ol
| -0.954
| 1
| 88.15
| 1
| 0
| 1
| 20.23
| 0.15
|
Cc1ccc(O)cc1
|
p-Cresol
| -2.313
| 1
| 108.14
| 1
| 1
| 0
| 20.23
| -0.73
|
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