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
|
|---|---|---|---|---|---|---|---|---|---|
Amigdalin
| -0.974
| 1
| 457.432
| 7
| 3
| 7
| 202.32
| -0.77
|
OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O
|
Fenfuram
| -2.885
| 1
| 201.225
| 1
| 2
| 2
| 42.24
| -3.3
|
Cc1occc1C(=O)Nc2ccccc2
|
citral
| -2.579
| 1
| 152.237
| 0
| 0
| 4
| 17.07
| -2.06
|
CC(C)=CCCC(C)=CC(=O)
|
Picene
| -6.618
| 2
| 278.354
| 0
| 5
| 0
| 0
| -7.87
|
c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43
|
Thiophene
| -2.232
| 2
| 84.143
| 0
| 1
| 0
| 0
| -1.33
|
c1ccsc1
|
benzothiazole
| -2.733
| 2
| 135.191
| 0
| 2
| 0
| 12.89
| -1.5
|
c2ccc1scnc1c2
|
2,2,4,6,6'-PCB
| -6.545
| 1
| 326.437
| 0
| 2
| 1
| 0
| -7.32
|
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl
|
Estradiol
| -4.138
| 1
| 272.388
| 2
| 4
| 0
| 40.46
| -5.03
|
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O
|
Dieldrin
| -4.533
| 1
| 380.913
| 0
| 5
| 0
| 12.53
| -6.29
|
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
|
Rotenone
| -5.246
| 1
| 394.423
| 0
| 5
| 3
| 63.22
| -4.42
|
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
|
2-pyrrolidone
| 0.243
| 1
| 85.106
| 1
| 1
| 0
| 29.1
| 1.07
|
O=C1CCCN1
|
2-Chloronapthalene
| -4.063
| 1
| 162.619
| 0
| 2
| 0
| 0
| -4.14
|
Clc1ccc2ccccc2c1
|
1-Pentene
| -2.01
| 1
| 70.135
| 0
| 0
| 2
| 0
| -2.68
|
CCCC=C
|
Primidone
| -1.897
| 1
| 218.256
| 2
| 2
| 2
| 58.2
| -2.64
|
CCC1(C(=O)NCNC1=O)c2ccccc2
|
Tetradecane
| -5.45
| 1
| 198.394
| 0
| 0
| 11
| 0
| -7.96
|
CCCCCCCCCCCCCC
|
2-Chloropropane
| -1.585
| 1
| 78.542
| 0
| 0
| 0
| 0
| -1.41
|
CC(C)Cl
|
2-Methylbutanol
| -1.027
| 1
| 88.15
| 1
| 0
| 2
| 20.23
| -0.47
|
CCC(C)CO
|
Benzonitrile
| -2.03
| 1
| 103.124
| 0
| 1
| 0
| 23.79
| -1
|
N#Cc1ccccc1
|
Diazinon
| -3.989
| 1
| 304.352
| 0
| 1
| 7
| 53.47
| -3.64
|
CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
|
2-Undecanol
| -3.096
| 1
| 172.312
| 1
| 0
| 8
| 20.23
| -2.94
|
CCCCCCCCCC(C)O
|
2,2',3,4,6-PCB
| -6.627
| 1
| 326.437
| 0
| 2
| 1
| 0
| -7.43
|
Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl
|
Lenacil
| -3.355
| 1
| 234.299
| 1
| 3
| 1
| 54.86
| -4.594
|
O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3
|
Phorate
| -3.747
| 1
| 260.386
| 0
| 0
| 8
| 18.46
| -4.11
|
CCOP(=S)(OCC)SCSCC
|
Phenacetin
| -2.342
| 1
| 179.219
| 1
| 1
| 3
| 38.33
| -2.35
|
CCOc1ccc(NC(=O)C)cc1
|
Dinitramine
| -4.479
| 1
| 322.243
| 1
| 1
| 5
| 115.54
| -5.47
|
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O
|
1-Heptanol
| -1.751
| 1
| 116.204
| 1
| 0
| 5
| 20.23
| -1.81
|
CCCCCCCO
|
Theophylline
| -1.452
| 1
| 180.167
| 1
| 2
| 0
| 72.68
| -1.39
|
Cn1c(=O)n(C)c2nc[nH]c2c1=O
|
Butethal
| -1.974
| 1
| 212.249
| 2
| 1
| 4
| 75.27
| -1.661
|
CCCCC1(CC)C(=O)NC(=O)NC1=O
|
P,P'-DDE
| -6.553
| 1
| 318.03
| 0
| 2
| 2
| 0
| -6.9
|
ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
|
Methyl octanoate
| -2.608
| 1
| 158.241
| 0
| 0
| 6
| 26.3
| -3.17
|
CCCCCCCC(=O)OC
|
1,4-Diethylbenzene
| -3.633
| 1
| 134.222
| 0
| 1
| 2
| 0
| -3.75
|
CCc1ccc(CC)cc1
|
Terbufos
| -4.367
| 1
| 288.44
| 0
| 0
| 7
| 18.46
| -4.755
|
CCOP(=S)(OCC)SCSC(C)(C)C
|
Phenmedipham
| -4.229
| 1
| 300.314
| 2
| 2
| 3
| 76.66
| -4.805
|
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
|
1,1-Dichloroethylene
| -1.939
| 1
| 96.944
| 0
| 0
| 0
| 0
| -1.64
|
ClC(=C)Cl
|
1-Methylfluorene
| -4.478
| 1
| 180.25
| 0
| 3
| 0
| 0
| -5.22
|
Cc1cccc2c1Cc3ccccc32
|
Valeraldehyde
| -1.103
| 1
| 86.134
| 0
| 0
| 3
| 17.07
| -0.85
|
CCCCC=O
|
Diphenylamine
| -3.857
| 2
| 169.227
| 1
| 2
| 2
| 12.03
| -3.504
|
N(c1ccccc1)c2ccccc2
|
Fenothiocarb
| -3.297
| 1
| 253.367
| 0
| 1
| 6
| 29.54
| -3.927
|
CN(C)C(=O)SCCCCOc1ccccc1
|
Piperophos
| -4.637
| 1
| 353.49
| 0
| 1
| 9
| 38.77
| -4.15
|
CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
|
1-Iodoheptane
| -3.904
| 1
| 226.101
| 0
| 0
| 5
| 0
| -4.81
|
CCCCCCCI
|
3-Chlorobiphenyl
| -4.685
| 1
| 188.657
| 0
| 2
| 1
| 0
| -4.88
|
c1c(Cl)cccc1c2ccccc2
|
4-Pentene-1-ol
| -0.791
| 1
| 86.134
| 1
| 0
| 3
| 20.23
| -0.15
|
OCCCC=C
|
Cyclobutyl-5-spirobarbituric acid
| -0.527
| 1
| 168.152
| 2
| 2
| 0
| 75.27
| -1.655
|
O=C2NC(=O)C1(CCC1)C(=O)N2
|
menthol
| -2.782
| 1
| 156.269
| 1
| 1
| 1
| 20.23
| -2.53
|
CC(C)C1CCC(C)CC1O
|
Isopropyl formate
| -0.684
| 1
| 88.106
| 0
| 0
| 2
| 26.3
| -0.63
|
CC(C)OC=O
|
2-Heptanol
| -1.678
| 1
| 116.204
| 1
| 0
| 4
| 20.23
| -1.55
|
CCCCCC(C)O
|
p-Bromoacetanilide
| -3.012
| 1
| 214.062
| 1
| 1
| 1
| 29.1
| -3.083
|
CC(=O)Nc1ccc(Br)cc1
|
brompyrazone
| -3.005
| 1
| 266.098
| 1
| 2
| 1
| 60.91
| -3.127
|
c1ccccc1n2ncc(N)c(Br)c2(=O)
|
nifedipine
| -4.248
| 1
| 346.339
| 1
| 2
| 4
| 107.77
| -4.76
|
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C
|
2,7-dimethylquinoline
| -3.342
| 1
| 157.216
| 0
| 2
| 0
| 12.89
| -1.94
|
c2c(C)cc1nc(C)ccc1c2
|
1-Octyne
| -2.509
| 1
| 110.2
| 0
| 0
| 4
| 0
| -3.66
|
CCCCCCC#C
|
cyclobarbital
| -2.421
| 1
| 236.271
| 2
| 2
| 2
| 75.27
| -2.17
|
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
|
Chrysene
| -5.568
| 2
| 228.294
| 0
| 4
| 0
| 0
| -8.057
|
c1ccc2c(c1)ccc3c4ccccc4ccc23
|
Bromacil
| -3.419
| 1
| 261.119
| 1
| 1
| 2
| 54.86
| -2.523
|
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
|
2,2',3,3',5,6-PCB
| -7.185
| 1
| 360.882
| 0
| 2
| 1
| 0
| -8.6
|
Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
|
2-Methylphenol
| -2.281
| 1
| 108.14
| 1
| 1
| 0
| 20.23
| -0.62
|
Cc1ccccc1O
|
2,2,5-Trimethylhexane
| -3.631
| 1
| 128.259
| 0
| 0
| 2
| 0
| -5.05
|
CC(C)CCC(C)(C)C
|
1,4-Dimethylnaphthalene
| -4.147
| 1
| 156.228
| 0
| 2
| 0
| 0
| -4.14
|
Cc1ccc(C)c2ccccc12
|
6-Methylchrysene
| -5.931
| 1
| 242.321
| 0
| 4
| 0
| 0
| -6.57
|
Cc1cc2c3ccccc3ccc2c4ccccc14
|
2-Pentanone
| -0.846
| 1
| 86.134
| 0
| 0
| 2
| 17.07
| -0.19
|
CCCC(=O)C
|
2,2',3,3',5,5',6,6'-PCB
| -8.304
| 1
| 429.772
| 0
| 2
| 1
| 0
| -9.15
|
Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
|
Methyl butyrate
| -1.545
| 1
| 116.16
| 0
| 0
| 3
| 26.3
| -0.82
|
CCCOC(=O)CC
|
Triamcinolone
| -2.734
| 1
| 394.439
| 4
| 4
| 2
| 115.06
| -3.68
|
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
|
p-Aminophenol
| -1.231
| 1
| 109.128
| 2
| 1
| 0
| 46.25
| -0.8
|
Nc1ccc(O)cc1
|
Benznidazole
| -2.321
| 1
| 260.253
| 1
| 2
| 5
| 90.06
| -2.81
|
O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2
|
Atovaquone(0,430mg/ml) - neutral
| -6.269
| 1
| 366.844
| 1
| 4
| 2
| 54.37
| -5.931
|
OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O
|
Trietazine
| -3.233
| 1
| 229.715
| 1
| 1
| 5
| 53.94
| -4.06
|
CCNc1nc(Cl)nc(n1)N(CC)CC
|
Pyrazinamide
| -0.674
| 1
| 123.115
| 1
| 1
| 1
| 68.87
| -0.667
|
NC(=O)c1cnccn1
|
Carbromal
| -2.198
| 1
| 237.097
| 2
| 0
| 3
| 72.19
| -2.68
|
CCC(Br)(CC)C(=O)NC(N)=O
|
2,2'-PCB
| -4.984
| 1
| 223.102
| 0
| 2
| 1
| 0
| -5.27
|
Clc1ccccc1c2ccccc2Cl
|
nitrofurantoin
| -1.243
| 1
| 238.159
| 1
| 2
| 3
| 118.05
| -3.38
|
O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2
|
Nitrofen
| -5.361
| 1
| 284.098
| 0
| 2
| 3
| 52.37
| -5.46
|
Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2
|
Camphor
| -2.158
| 1
| 152.237
| 0
| 2
| 0
| 17.07
| -1.96
|
CC1(C)C2CCC1(C)C(=O)C2
|
5-Allyl-5-phenylbarbital
| -2.36
| 1
| 244.25
| 2
| 2
| 3
| 75.27
| -2.369
|
O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1
|
Pentyl propanoate
| -1.899
| 1
| 130.187
| 0
| 0
| 4
| 26.3
| -2.25
|
CCCCC(=O)OCC
|
Isopentyl acetate
| -1.817
| 1
| 130.187
| 0
| 0
| 3
| 26.3
| -1.92
|
CC(C)CCOC(=O)C
|
3-Hexanoyloxymethylphenyltoin
| -4.153
| 1
| 380.444
| 1
| 3
| 8
| 75.71
| -5.886
|
O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
2,3',5-PCB
| -5.762
| 1
| 257.547
| 0
| 2
| 1
| 0
| -6.01
|
Clc1cccc(c1)c2cc(Cl)ccc2Cl
|
1-Bromopropane
| -1.949
| 1
| 122.993
| 0
| 0
| 1
| 0
| -1.73
|
CCCBr
|
Propiconazole
| -4.603
| 1
| 342.226
| 0
| 3
| 5
| 49.17
| -3.493
|
CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
|
Formothion
| -2.087
| 1
| 257.273
| 0
| 0
| 6
| 55.84
| -1.995
|
COP(=S)(OC)SCC(=O)N(C)C=O
|
4-methylpteridine
| -1.24
| 1
| 146.153
| 0
| 2
| 0
| 51.56
| -0.466
|
Cc1ncnc2nccnc12
|
Thiourea
| 0.329
| 1
| 76.124
| 2
| 0
| 0
| 52.04
| 0.32
|
NC(=S)N
|
p-Xylene
| -3.035
| 1
| 106.168
| 0
| 1
| 0
| 0
| -2.77
|
Cc1ccc(C)cc1
|
1,2-Diethylbenzene
| -3.601
| 1
| 134.222
| 0
| 1
| 2
| 0
| -3.28
|
CCc1ccccc1CC
|
Hexachloroethane
| -4.215
| 1
| 236.74
| 0
| 0
| 0
| 0
| -3.67
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl
|
Flucythrinate
| -6.878
| 1
| 451.469
| 0
| 3
| 9
| 68.55
| -6.876
|
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3
|
1-Nitropropane
| -0.816
| 1
| 89.094
| 0
| 0
| 2
| 43.14
| -0.8
|
CCCN(=O)=O
|
Menthone
| -2.516
| 1
| 154.253
| 0
| 1
| 1
| 17.07
| -2.35
|
CC(C)C1CCC(C)CC1=O
|
RTI 24
| -4.423
| 1
| 273.723
| 1
| 3
| 1
| 45.23
| -5.36
|
CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23
|
2,3-Dichloronitrobenzene
| -3.322
| 1
| 192.001
| 0
| 1
| 1
| 43.14
| -3.48
|
O=N(=O)c1c(Cl)c(Cl)ccc1
|
thiamylal
| -3.063
| 1
| 254.355
| 2
| 1
| 5
| 58.2
| -3.46
|
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
|
Fluoranthene
| -4.957
| 2
| 202.256
| 0
| 4
| 0
| 0
| -6
|
c1ccc2c(c1)c3cccc4cccc2c34
|
Propylisopropylether
| -1.354
| 1
| 102.177
| 0
| 0
| 3
| 9.23
| -1.34
|
CCCOC(C)C
|
1,3-Dimethylnaphthalene
| -4.147
| 1
| 156.228
| 0
| 2
| 0
| 0
| -4.29
|
Cc1cc(C)c2ccccc2c1
|
diethylstilbestrol
| -5.074
| 1
| 268.356
| 2
| 2
| 4
| 40.46
| -4.07
|
CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2
|
Chlorothalonil
| -3.995
| 1
| 265.914
| 0
| 1
| 0
| 47.58
| -5.64
|
c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1
|
2,3',4',5-PCB
| -6.312
| 1
| 291.992
| 0
| 2
| 1
| 0
| -7.25
|
Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2
|
styrene oxide
| -1.826
| 2
| 120.151
| 0
| 2
| 1
| 12.53
| -1.6
|
C1OC1c2ccccc2
|
Isopropylbenzene
| -3.265
| 1
| 120.195
| 0
| 1
| 1
| 0
| -3.27
|
CC(C)c1ccccc1
|
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