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
|
|---|---|---|---|---|---|---|---|---|---|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
|
Ethion
| -5.471
| 1
| 384.487
| 0
| 0
| 12
| 36.92
| -5.54
|
CCC1(C(C)C)C(=O)NC(=O)NC1=O
|
probarbital
| -1.603
| 1
| 198.222
| 2
| 1
| 2
| 75.27
| -2.21
|
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C
|
cortisone acetate
| -3.426
| 1
| 402.487
| 1
| 4
| 3
| 97.74
| -4.21
|
Cc1ncc(N(=O)=O)n1CCO
|
Metronidazole
| -0.859
| 1
| 171.156
| 1
| 1
| 3
| 81.19
| -1.22
|
Nc1ccc(Cl)cc1
|
p-Chloroaniline
| -2.392
| 1
| 127.574
| 1
| 1
| 0
| 26.02
| -1.66
|
CCCC(C)(C)CO
|
2,2-Dimethylpentanol
| -1.719
| 1
| 116.204
| 1
| 0
| 3
| 20.23
| -1.52
|
c1ccoc1
|
Furane
| -1.837
| 2
| 68.075
| 0
| 1
| 0
| 13.14
| -0.82
|
COCCCNc1nc(NC(C)C)nc(SC)n1
|
Methoproptryne
| -3.259
| 1
| 271.39
| 2
| 1
| 8
| 71.96
| -2.928
|
CN(C)C(=O)NC1CC2CC1C3CCCC23
|
Norea
| -2.47
| 1
| 222.332
| 1
| 3
| 1
| 32.34
| -3.171
|
CC(C)(C)c1ccccc1
|
t-Butylbenzene
| -3.554
| 1
| 134.222
| 0
| 1
| 0
| 0
| -3.66
|
CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
|
kebuzone
| -2.645
| 1
| 322.364
| 0
| 3
| 5
| 57.69
| -3.27
|
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C
|
prednisolone acetate
| -3.507
| 1
| 402.487
| 2
| 4
| 3
| 100.9
| -4.37
|
CCCOC
|
Methyl propyl ether
| -0.718
| 1
| 74.123
| 0
| 0
| 2
| 9.23
| -0.39
|
CC(C)OC(=O)C
|
Isopropyl acetate
| -1.191
| 1
| 102.133
| 0
| 0
| 1
| 26.3
| -0.55
|
Brc1ccccc1
|
Bromobenzene
| -3.345
| 1
| 157.01
| 0
| 1
| 0
| 0
| -2.55
|
CCOC(=O)c1ccc(O)cc1
|
Ethyl-p-hydroxybenzoate
| -2.761
| 1
| 166.176
| 1
| 1
| 2
| 46.53
| -2.35
|
O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
3-Butanoyloxymethylphenytoin
| -3.469
| 1
| 352.39
| 1
| 3
| 6
| 75.71
| -5.071
|
CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
|
testosterone propionate
| -4.87
| 1
| 344.495
| 0
| 4
| 2
| 43.37
| -5.37
|
c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67
|
Coronene
| -6.885
| 2
| 300.36
| 0
| 7
| 0
| 0
| -9.332
|
O=c1[nH]cnc2[nH]ncc12
|
allopurinol
| -0.84
| 1
| 136.114
| 2
| 2
| 0
| 74.43
| -2.266
|
ClC=C
|
Chloroethylene
| -1.188
| 1
| 62.499
| 0
| 0
| 0
| 0
| -1.75
|
CN(C)C(=O)C(c1ccccc1)c2ccccc2
|
diphenamid
| -3.147
| 1
| 239.318
| 0
| 2
| 3
| 20.31
| -2.98
|
BrC(Br)(Br)Br
|
Tetrabromomethane
| -4.063
| 1
| 331.627
| 0
| 0
| 0
| 0
| -3.14
|
CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23
|
RTI 22
| -4.408
| 1
| 296.374
| 1
| 3
| 2
| 48.47
| -4.871
|
O=C1NC(=O)c2ccccc12
|
phthalimide
| -1.882
| 1
| 147.133
| 1
| 2
| 0
| 46.17
| -2.61
|
OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl
|
Fenarimol
| -4.108
| 1
| 331.202
| 1
| 3
| 3
| 46.01
| -4.38
|
COC(=O)c1ccccc1
|
Methyl benzoate
| -2.462
| 1
| 136.15
| 0
| 1
| 1
| 26.3
| -1.85
|
Cn1ccc(=O)[nH]c1=O
|
1-methyluracil
| -0.375
| 1
| 126.115
| 1
| 1
| 0
| 54.86
| -0.807
|
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3
|
oxyphenbutazone
| -3.739
| 1
| 324.38
| 1
| 3
| 5
| 60.85
| -3.73
|
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl
|
2,2',3,5'-PCB
| -6.155
| 1
| 291.992
| 0
| 2
| 1
| 0
| -6.47
|
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O
|
Quinethazone
| -2.184
| 1
| 289.744
| 3
| 2
| 2
| 101.29
| -3.29
|
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
Diuron
| -3.301
| 1
| 233.098
| 1
| 1
| 1
| 32.34
| -3.8
|
C1CC=CC1
|
Cyclopentene
| -1.72
| 2
| 68.119
| 0
| 1
| 0
| 0
| -2.1
|
C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O)
|
alloxantin
| 0.919
| 1
| 286.156
| 6
| 2
| 1
| 191
| -1.99
|
CCCCCCCCC
|
Nonane
| -3.678
| 1
| 128.259
| 0
| 0
| 6
| 0
| -5.88
|
Oc1ccccc1Cl
|
2-Chlorophenol
| -2.553
| 1
| 128.558
| 1
| 1
| 0
| 20.23
| -1.06
|
c1cccc2c3c(C)cc4ccccc4c3ccc12
|
5-Methylchrysene
| -5.931
| 1
| 242.321
| 0
| 4
| 0
| 0
| -6.59
|
CCOc1ccccc1
|
Phenetole
| -2.66
| 1
| 122.167
| 0
| 1
| 2
| 9.23
| -2.33
|
CCOC(=O)C=Cc1ccccc1
|
ethyl cinnamate
| -3.098
| 1
| 176.215
| 0
| 1
| 3
| 26.3
| -3
|
Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
|
Terbacil
| -3.033
| 1
| 216.668
| 1
| 1
| 0
| 54.86
| -2.484
|
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O
|
Clonazepam
| -3.707
| 1
| 315.716
| 1
| 3
| 2
| 84.6
| -3.499
|
Cc1ccc(cc1)S(=O)(=O)N
|
p-Toluenesulfonamide
| -1.815
| 1
| 171.221
| 1
| 1
| 1
| 60.16
| -1.74
|
CC(OC(=O)Nc1cccc(Cl)c1)C#C
|
Chlorbufam
| -3.629
| 1
| 223.659
| 1
| 1
| 2
| 38.33
| -2.617
|
CCCCCC(C)C
|
2-Methylheptane
| -3.308
| 1
| 114.232
| 0
| 0
| 4
| 0
| -5.08
|
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
|
Cyhalothrin
| -6.905
| 1
| 449.856
| 0
| 3
| 6
| 59.32
| -8.176
|
CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C
|
Apazone
| -2.9
| 1
| 300.362
| 0
| 3
| 2
| 56.22
| -3.538
|
CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23
|
Diazepam
| -4.05
| 1
| 284.746
| 0
| 3
| 1
| 32.67
| -3.754
|
CCC(O)C(C)C
|
2-Methyl-3-pentanol
| -1.308
| 1
| 102.177
| 1
| 0
| 2
| 20.23
| -0.7
|
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O
|
fensulfothion
| -3.283
| 1
| 308.361
| 0
| 1
| 7
| 44.76
| -2.3
|
CC1(C)C2CCC1(C)C(O)C2
|
borneol
| -2.423
| 1
| 154.253
| 1
| 2
| 0
| 20.23
| -2.32
|
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O
|
Testosterone
| -3.659
| 1
| 288.431
| 1
| 4
| 0
| 37.3
| -4.02
|
CCCCCCC
|
Heptane
| -2.97
| 1
| 100.205
| 0
| 0
| 4
| 0
| -4.53
|
Oc1cccc2ccccc12
|
1-Napthol
| -3.08
| 1
| 144.173
| 1
| 2
| 0
| 20.23
| -2.22
|
C/C1CCCCC1\C
|
cis-1,2-Dimethylcyclohexane
| -3.305
| 1
| 112.216
| 0
| 1
| 0
| 0
| -4.3
|
COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O
|
Trimazosin
| -3.958
| 1
| 435.481
| 2
| 3
| 6
| 132.5
| -3.638
|
C1Cc2c3c1cccc3cc4c2ccc5ccccc54
|
Cholanthrene
| -5.942
| 2
| 254.332
| 0
| 5
| 0
| 0
| -7.85
|
CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C
|
Medrogestone
| -4.593
| 1
| 340.507
| 0
| 4
| 1
| 34.14
| -5.27
|
CCCCCC(=O)C
|
2-Heptanone
| -1.554
| 1
| 114.188
| 0
| 0
| 4
| 17.07
| -1.45
|
COP(=O)(NC(C)=O)SC
|
Acephate
| -0.416
| 1
| 183.169
| 1
| 0
| 3
| 55.4
| 0.54
|
CCCCSP(=O)(SCCCC)SCCCC
|
DEF
| -4.074
| 1
| 314.522
| 0
| 0
| 12
| 17.07
| -5.14
|
c1cC2C(=O)NC(=O)C2cc1
|
phthalamide
| -0.636
| 1
| 149.149
| 1
| 2
| 0
| 46.17
| -2.932
|
NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl
|
Trichlomethiazide
| -2.98
| 1
| 380.662
| 3
| 2
| 2
| 118.36
| -2.68
|
CC=C(C)C
|
2-Methy-2-Butene
| -1.994
| 1
| 70.135
| 0
| 0
| 0
| 0
| -2.56
|
Cc1ccc(C)c(C)c1
|
1,2,4-Trimethylbenzene
| -3.343
| 1
| 120.195
| 0
| 1
| 0
| 0
| -3.31
|
Oc1cc(Cl)c(Cl)cc1Cl
|
2,4,5-Trichlorophenol
| -3.78
| 1
| 197.448
| 1
| 1
| 0
| 20.23
| -2.21
|
c1ccc2c(c1)cnc3ccccc23
|
phenanthridine
| -3.713
| 2
| 179.222
| 0
| 3
| 0
| 12.89
| -2.78
|
CCCC(C)(O)CC
|
3-Methyl-3-hexanol
| -1.663
| 1
| 116.204
| 1
| 0
| 3
| 20.23
| -0.98
|
CCCCCCCC
|
Octane
| -3.324
| 1
| 114.232
| 0
| 0
| 5
| 0
| -5.24
|
c1ccc2cc3ccccc3cc2c1
|
Anthracene
| -4.518
| 2
| 178.234
| 0
| 3
| 0
| 0
| -6.35
|
NNc1ccccc1
|
Phenylhydrazine
| -1.866
| 1
| 108.144
| 2
| 1
| 1
| 38.05
| 0.07
|
CCC=O
|
Propionaldehyde
| -0.394
| 1
| 58.08
| 0
| 0
| 1
| 17.07
| 0.58
|
C1CCCCCCC1
|
Cyclooctane
| -3.355
| 2
| 112.216
| 0
| 1
| 0
| 0
| -4.15
|
O=C1NC(=O)NC(=O)C1(CC=C)CC=C
|
5,5-Diallylbarbital
| -1.471
| 1
| 208.217
| 2
| 1
| 4
| 75.27
| -2.077
|
ClC(Cl)Cl
|
Trichloromethane
| -1.812
| 1
| 119.378
| 0
| 0
| 0
| 0
| -1.17
|
Sc1nccc(=O)[nH]1
|
thiouracil
| -0.992
| 1
| 128.156
| 2
| 1
| 0
| 45.75
| -2.273
|
Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1
|
Pencycuron
| -5.126
| 1
| 328.843
| 1
| 3
| 4
| 32.34
| -5.915
|
CC1=CCCCC1
|
1-Methylcyclohexene
| -2.574
| 1
| 96.173
| 0
| 1
| 0
| 0
| -3.27
|
CCCCC(CC)C=O
|
2-Ethylhexanal
| -2.232
| 1
| 128.215
| 0
| 0
| 5
| 17.07
| -2.13
|
COc2c1occc1c(OC)c3c(=O)cc(C)oc23
|
Khellin
| -3.603
| 1
| 260.245
| 0
| 3
| 2
| 61.81
| -3.021
|
O=C1NC(=O)NC(=O)C1(CC)CCC(C)C
|
5-Ethyl-5-(3-methylbutyl)barbital
| -2.312
| 1
| 226.276
| 2
| 1
| 4
| 75.27
| -2.658
|
c1ccc2c3c(ccc2c1)c4cccc5cccc3c45
|
Benzo(j)fluoranthene
| -6.007
| 2
| 252.316
| 0
| 5
| 0
| 0
| -8
|
CCC(CC)C=O
|
2-Ethylbutanal
| -1.523
| 1
| 100.161
| 0
| 0
| 3
| 17.07
| -1.52
|
CCCOCCC
|
Dipropyl ether
| -1.426
| 1
| 102.177
| 0
| 0
| 4
| 9.23
| -1.62
|
CCCCCCCCCCCCCCO
|
1-Tetradecanol
| -4.231
| 1
| 214.393
| 1
| 0
| 12
| 20.23
| -5.84
|
Oc1c(Cl)ccc(Cl)c1Cl
|
2,3,6-Trichlorophenol
| -3.572
| 1
| 197.448
| 1
| 1
| 0
| 20.23
| -2.64
|
NC(=O)N
|
Urea
| 0.832
| 1
| 60.056
| 2
| 0
| 0
| 69.11
| 0.96
|
CCCC#C
|
1-Pentyne
| -1.446
| 1
| 68.119
| 0
| 0
| 1
| 0
| -1.64
|
Brc1cccc(Br)c1
|
1,3-Dibromobenzene
| -4.298
| 1
| 235.906
| 0
| 1
| 0
| 0
| -3.54
|
CCCCCCCCCCCCCCCCCCO
|
1-Octadecanol
| -5.649
| 1
| 270.501
| 1
| 0
| 16
| 20.23
| -8.4
|
CC(=O)Nc1ccccc1
|
Acetanilide
| -1.857
| 1
| 135.166
| 1
| 1
| 1
| 29.1
| -1.33
|
c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21
|
hematein
| -1.795
| 1
| 300.266
| 4
| 4
| 0
| 107.22
| -2.7
|
c1nccc(C(=O)NN)c1
|
Isonazid
| -0.717
| 1
| 137.142
| 2
| 1
| 1
| 68.01
| 0.009
|
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
|
hydroxychlordene
| -4.156
| 1
| 354.875
| 1
| 3
| 0
| 20.23
| -5.46
|
CC(C)CCOC=O
|
Isopentyl formate
| -1.449
| 1
| 116.16
| 0
| 0
| 4
| 26.3
| -1.52
|
CC(=O)c1ccccc1
|
Acetophenone
| -2.078
| 1
| 120.151
| 0
| 1
| 1
| 17.07
| -1.28
|
c2ccc1nc(ccc1c2)c4ccc3ccccc3n4
|
biquinoline
| -4.903
| 2
| 256.308
| 0
| 4
| 1
| 25.78
| -5.4
|
CCOP(=O)(OCC)OCC
|
Triethyl phosphate
| -0.953
| 1
| 182.156
| 0
| 0
| 6
| 44.76
| 0.43
|
CC2(C)C1CCC(C)(C1)C2=O
|
D-fenchone
| -2.158
| 1
| 152.237
| 0
| 2
| 0
| 17.07
| -1.85
|
COc2cnc1cncnc1n2
|
7-methoxypteridine
| -1.589
| 1
| 162.152
| 0
| 2
| 1
| 60.79
| -0.91
|
ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl
|
Chlordene
| -5.152
| 1
| 338.876
| 0
| 3
| 0
| 0
| -5.64
|
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