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
| smiles
stringlengths 1
98
|
|---|---|---|---|---|---|---|---|---|---|
RTI 5
| -3.471
| 1
| 253.305
| 0
| 3
| 1
| 36.44
| -3.324
|
CCN2c1ccccc1N(C)C(=O)c3cccnc23
|
1,1-Dichloroethane
| -1.576
| 1
| 98.96
| 0
| 0
| 0
| 0
| -1.29
|
CC(Cl)Cl
|
Sulfanilamide
| -0.954
| 1
| 172.209
| 2
| 1
| 1
| 86.18
| -1.34
|
Nc1ccc(cc1)S(N)(=O)=O
|
Isopropalin
| -5.306
| 1
| 309.366
| 0
| 1
| 8
| 89.52
| -6.49
|
CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O
|
Lindane
| -4.009
| 1
| 290.832
| 0
| 1
| 0
| 0
| -4.64
|
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
|
Isofenphos
| -4.538
| 1
| 345.401
| 1
| 1
| 8
| 56.79
| -4.194
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
|
1,2,3-Trichlorobenzene
| -4.008
| 1
| 181.449
| 0
| 1
| 0
| 0
| -4
|
Clc1cccc(Cl)c1Cl
|
Tetrachloromethane
| -2.607
| 1
| 153.823
| 0
| 0
| 0
| 0
| -2.31
|
ClC(Cl)(Cl)Cl
|
3,4-Dichloronitrobenzene
| -3.448
| 1
| 192.001
| 0
| 1
| 1
| 43.14
| -3.2
|
O=N(=O)c1cc(Cl)c(Cl)cc1
|
Cyclooctanol
| -2.14
| 1
| 128.215
| 1
| 1
| 0
| 20.23
| -1.29
|
OC1CCCCCCC1
|
17a-Methyltestosterone
| -4.073
| 1
| 302.458
| 1
| 4
| 0
| 37.3
| -3.999
|
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
|
Dulcin
| -2.167
| 1
| 180.207
| 2
| 1
| 3
| 64.35
| -2.17
|
CCOc1ccc(NC(N)=O)cc1
|
trans-1,4-Dimethylcyclohexane
| -3.305
| 1
| 112.216
| 0
| 1
| 0
| 0
| -4.47
|
C/C1CCC(\C)CC1
|
1,7-phenantroline
| -2.994
| 2
| 180.21
| 0
| 3
| 0
| 25.78
| -2.68
|
c1cnc2c(c1)ccc3ncccc23
|
Methyl t-butyl ether
| -0.984
| 1
| 88.15
| 0
| 0
| 0
| 9.23
| -0.24
|
COC(C)(C)C
|
Anethole
| -3.254
| 1
| 148.205
| 0
| 1
| 2
| 9.23
| -3.13
|
COc1ccc(C=CC)cc1
|
1-Hexadecanol
| -4.94
| 1
| 242.447
| 1
| 0
| 14
| 20.23
| -7
|
CCCCCCCCCCCCCCCCO
|
uracil
| -0.441
| 1
| 112.088
| 2
| 1
| 0
| 65.72
| -1.488
|
O=c1cc[nH]c(=O)[nH]1
|
adenine
| -1.255
| 1
| 135.13
| 2
| 2
| 0
| 80.48
| -2.12
|
Nc1ncnc2nc[nH]c12
|
2,2',3,4,5-PCB
| -6.709
| 1
| 326.437
| 0
| 2
| 1
| 0
| -7.21
|
Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl
|
Ancymidol
| -2.181
| 1
| 256.305
| 1
| 3
| 4
| 55.24
| -2.596
|
COc1ccc(cc1)C(O)(C2CC2)c3cncnc3
|
Benzo(b)fluoranthene
| -6.007
| 2
| 252.316
| 0
| 5
| 0
| 0
| -8.23
|
c1ccc2c(c1)c3cccc4c3c2cc5ccccc54
|
Carbanilide
| -3.611
| 1
| 212.252
| 2
| 2
| 2
| 41.13
| -3.15
|
O=C(Nc1ccccc1)Nc2ccccc2
|
phenobarbital
| -2.272
| 1
| 232.239
| 2
| 2
| 2
| 75.27
| -2.322
|
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
|
2',3,4-PCB
| -5.686
| 1
| 257.547
| 0
| 2
| 1
| 0
| -6.29
|
Clc1ccc(cc1)c2cccc(Cl)c2Cl
|
Isoproturon
| -2.867
| 1
| 206.289
| 1
| 1
| 2
| 32.34
| -3.536
|
CC(C)c1ccc(NC(=O)N(C)C)cc1
|
Azintamide
| -2.231
| 1
| 259.762
| 0
| 1
| 5
| 46.09
| -1.716
|
CCN(CC)C(=O)CSc1ccc(Cl)nn1
|
2,2-Dimethyl-1-butanol
| -1.365
| 1
| 102.177
| 1
| 0
| 2
| 20.23
| -1.04
|
CCC(C)(C)CO
|
Ethyl pentanoate
| -1.899
| 1
| 130.187
| 0
| 0
| 4
| 26.3
| -1.75
|
CCCOC(=O)CCC
|
2,4,6-Trinitrotoluene
| -2.606
| 1
| 227.132
| 0
| 1
| 3
| 129.42
| -3.22
|
Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
|
Bensulide
| -4.99
| 1
| 397.524
| 1
| 1
| 10
| 64.63
| -4.2
|
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
|
Cycloheptane
| -2.916
| 2
| 98.189
| 0
| 1
| 0
| 0
| -3.51
|
C1CCCCCC1
|
Propyl formate
| -0.757
| 1
| 88.106
| 0
| 0
| 3
| 26.3
| -0.49
|
CCCOC=O
|
2-Isopropyltoluene
| -3.585
| 1
| 134.222
| 0
| 1
| 1
| 0
| -3.76
|
CC(C)c1ccccc1C
|
m-Chloroaniline
| -2.392
| 1
| 127.574
| 1
| 1
| 0
| 26.02
| -1.37
|
Nc1cccc(Cl)c1
|
2,4-Dimethylpentane
| -2.938
| 1
| 100.205
| 0
| 0
| 2
| 0
| -4.26
|
CC(C)CC(C)C
|
Dibenzofurane
| -4.201
| 2
| 168.195
| 0
| 3
| 0
| 13.14
| -4.6
|
o1c2ccccc2c3ccccc13
|
ethofumesate
| -3.184
| 1
| 286.349
| 0
| 2
| 4
| 61.83
| -3.42
|
CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
|
Fluometuron
| -3.065
| 1
| 232.205
| 1
| 1
| 1
| 32.34
| -3.43
|
CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
|
Acridine
| -3.846
| 2
| 179.222
| 0
| 3
| 0
| 12.89
| -3.67
|
c3ccc2nc1ccccc1cc2c3
|
Cortisone
| -2.893
| 1
| 360.45
| 2
| 4
| 2
| 91.67
| -3.11
|
CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
|
glucose
| 0.501
| 1
| 180.156
| 5
| 1
| 1
| 110.38
| 0.74
|
OCC1OC(O)C(O)C(O)C1O
|
3-Methylphenol
| -2.313
| 1
| 108.14
| 1
| 1
| 0
| 20.23
| -0.68
|
Cc1cccc(O)c1
|
Indapamide
| -4.345
| 1
| 365.842
| 2
| 3
| 3
| 92.5
| -3.586
|
CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O
|
Lovastatin
| -4.731
| 1
| 404.547
| 1
| 3
| 6
| 72.83
| -6.005
|
CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23
|
1,4-Dinitrobenzene
| -2.281
| 1
| 168.108
| 0
| 1
| 2
| 86.28
| -3.39
|
O=N(=O)c1ccc(cc1)N(=O)=O
|
Reposal
| -2.781
| 1
| 262.309
| 2
| 3
| 2
| 75.27
| -2.696
|
CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3
|
Ethyl decanoate
| -3.671
| 1
| 200.322
| 0
| 0
| 9
| 26.3
| -4.1
|
CCCCCCCCCC(=O)OCC
|
Fenuron
| -1.847
| 1
| 164.208
| 1
| 1
| 1
| 32.34
| -1.6
|
CN(C)C(=O)Nc1ccccc1
|
Ethyl propyl ether
| -1.072
| 1
| 88.15
| 0
| 0
| 3
| 9.23
| -0.66
|
CCCOCC
|
2-Propanol
| -0.261
| 1
| 60.096
| 1
| 0
| 0
| 20.23
| 0.43
|
CC(C)O
|
2-Methylnapthalene
| -3.802
| 1
| 142.201
| 0
| 2
| 0
| 0
| -3.77
|
Cc1ccc2ccccc2c1
|
Chlorodibromethane
| -2.54
| 1
| 208.28
| 0
| 0
| 0
| 0
| -1.9
|
ClC(Br)Br
|
Hexestrol
| -4.854
| 1
| 270.372
| 2
| 2
| 5
| 40.46
| -4.43
|
CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2
|
Malathion
| -3.391
| 1
| 330.364
| 0
| 0
| 9
| 71.06
| -3.37
|
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
|
Benzylchloride
| -2.887
| 1
| 126.586
| 0
| 1
| 1
| 0
| -2.39
|
ClCc1ccccc1
|
t-Crotonaldehyde
| -0.604
| 1
| 70.091
| 0
| 0
| 1
| 17.07
| 0.32
|
C/C=C/C=O
|
Chlorbromuron
| -3.938
| 1
| 293.548
| 1
| 1
| 2
| 41.57
| -3.924
|
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
|
9,10-Dimethylanthracene
| -5.228
| 1
| 206.288
| 0
| 3
| 0
| 0
| -6.57
|
Cc1c2ccccc2c(C)c3ccccc13
|
Methyl hexanoate
| -1.899
| 1
| 130.187
| 0
| 0
| 4
| 26.3
| -1.87
|
CCCCCC(=O)OC
|
Dimefuron
| -3.831
| 1
| 338.795
| 1
| 2
| 2
| 80.37
| -4.328
|
CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C
|
p-Fluoroacetanilide
| -2.181
| 1
| 153.156
| 1
| 1
| 1
| 29.1
| -1.78
|
CC(=O)Nc1ccc(F)cc1
|
alachlor
| -3.319
| 1
| 269.772
| 0
| 1
| 6
| 29.54
| -3.26
|
CCc1cccc(CC)c1N(COC)C(=O)CCl
|
Cyclohexene
| -2.16
| 2
| 82.146
| 0
| 1
| 0
| 0
| -2.59
|
C1CCC=CC1
|
Hydrocortisone
| -3.159
| 1
| 362.466
| 3
| 4
| 2
| 94.83
| -3.09
|
CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO
|
Pyrimidine
| -0.884
| 2
| 80.09
| 0
| 1
| 0
| 25.78
| 1.1
|
c1cncnc1
|
p-Chloronitrobenzene
| -2.901
| 1
| 157.556
| 0
| 1
| 1
| 43.14
| -2.92
|
Clc1ccc(cc1)N(=O)=O
|
Methyl propionate
| -0.836
| 1
| 88.106
| 0
| 0
| 1
| 26.3
| -0.14
|
CCC(=O)OC
|
o-Chloronitrobenzene
| -2.775
| 1
| 157.556
| 0
| 1
| 1
| 43.14
| -2.55
|
Clc1ccccc1N(=O)=O
|
Neburon
| -4.157
| 1
| 275.179
| 1
| 1
| 4
| 32.34
| -4.77
|
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
Buthidazole
| -2.398
| 1
| 256.331
| 1
| 2
| 1
| 69.56
| -1.877
|
CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C
|
Nitrobenzene
| -2.288
| 1
| 123.111
| 0
| 1
| 1
| 43.14
| -1.8
|
O=N(=O)c1ccccc1
|
Iodobenzene
| -3.8
| 1
| 204.01
| 0
| 1
| 0
| 0
| -3.01
|
Ic1ccccc1
|
Metolazone
| -3.777
| 1
| 365.842
| 2
| 3
| 2
| 92.5
| -3.78
|
CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O
|
Methocarbamol
| -1.428
| 1
| 241.243
| 2
| 1
| 6
| 91.01
| -0.985
|
COc1ccccc1OCC(O)COC(N)=O
|
butachlor
| -4.347
| 1
| 311.853
| 0
| 1
| 9
| 29.54
| -4.19
|
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
|
2,3-Dichlorophenol
| -3.144
| 1
| 163.003
| 1
| 1
| 0
| 20.23
| -1.3
|
Oc1cccc(Cl)c1Cl
|
Propyl butyrate
| -1.191
| 1
| 102.133
| 0
| 0
| 2
| 26.3
| -1.92
|
CCCC(=O)OC
|
Propanil
| -3.644
| 1
| 218.083
| 1
| 1
| 2
| 29.1
| -3
|
CCC(=O)Nc1ccc(Cl)c(Cl)c1
|
Triamterene
| -3.051
| 1
| 253.269
| 3
| 3
| 1
| 129.62
| -2.404
|
Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3
|
Ethyl hexanoate
| -2.254
| 1
| 144.214
| 0
| 0
| 5
| 26.3
| -2.35
|
CCCCCC(=O)OCC
|
chloralose
| -1.887
| 1
| 309.529
| 3
| 2
| 2
| 88.38
| -1.84
|
OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl
|
Amitraz
| -5.533
| 1
| 293.414
| 0
| 2
| 4
| 27.96
| -5.47
|
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C
|
Prometon
| -3.448
| 1
| 225.296
| 2
| 1
| 5
| 71.96
| -2.478
|
COc1nc(NC(C)C)nc(NC(C)C)n1
|
1-Octene
| -3.073
| 1
| 112.216
| 0
| 0
| 5
| 0
| -4.44
|
CCCCCCC=C
|
p-Methylaniline
| -1.954
| 1
| 107.156
| 1
| 1
| 0
| 26.02
| -1.21
|
Cc1ccc(N)cc1
|
aminothiazole
| -1.226
| 1
| 100.146
| 1
| 1
| 0
| 38.91
| -0.36
|
Nc1nccs1
|
Metolcarb
| -1.947
| 1
| 151.165
| 1
| 1
| 1
| 38.33
| -1.803
|
c1ccccc1(OC(=O)NC)
|
3-Hexanol
| -1.324
| 1
| 102.177
| 1
| 0
| 3
| 20.23
| -0.8
|
CCCC(O)CC
|
9-anthrol
| -4.148
| 1
| 194.233
| 1
| 3
| 0
| 20.23
| -4.73
|
c3ccc2c(O)c1ccccc1cc2c3
|
2-Methylanthracene
| -4.87
| 1
| 192.261
| 0
| 3
| 0
| 0
| -6.96
|
Cc1ccc2cc3ccccc3cc2c1
|
1,2,3-Trimethylbenzene
| -3.312
| 1
| 120.195
| 0
| 1
| 0
| 0
| -3.2
|
Cc1cccc(C)c1C
|
Aminocarb
| -2.677
| 1
| 208.261
| 1
| 1
| 2
| 41.57
| -2.36
|
CNC(=O)Oc1ccc(N(C)C)c(C)c1
|
2-Nonanol
| -2.387
| 1
| 144.258
| 1
| 0
| 6
| 20.23
| -2.74
|
CCCCCCCC(C)O
|
Methyldymron
| -3.863
| 1
| 268.36
| 1
| 2
| 3
| 32.34
| -3.35
|
CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2
|
3-Hexanone
| -1.266
| 1
| 100.161
| 0
| 0
| 3
| 17.07
| -0.83
|
CCCC(=O)CC
|
bromoxynil
| -3.793
| 1
| 276.915
| 1
| 1
| 0
| 44.02
| -3.33
|
Oc1c(Br)cc(C#N)cc1Br
|
3,4-PCB
| -5.223
| 1
| 223.102
| 0
| 2
| 1
| 0
| -6.39
|
Clc1ccc(cc1Cl)c2ccccc2
|
Mefenacet
| -4.504
| 1
| 298.367
| 0
| 3
| 4
| 42.43
| -4.873
|
CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
|
5-hydroxyquinoline
| -2.725
| 1
| 145.161
| 1
| 2
| 0
| 33.12
| -2.54
|
Oc1cccc2ncccc12
|
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