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
|
|---|---|---|---|---|---|---|---|---|---|
CC1=C(SCCO1)C(=O)Nc2ccccc2
|
Carboxin
| -2.927
| 1
| 235.308
| 1
| 2
| 2
| 38.33
| -3.14
|
CCOc2ccc1nc(sc1c2)S(N)(=O)=O
|
Ethoxyzolamide
| -3.085
| 1
| 258.324
| 1
| 2
| 3
| 82.28
| -3.81
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
|
Pentachlorophenol
| -4.835
| 1
| 266.338
| 1
| 1
| 0
| 20.23
| -4.28
|
ClCBr
|
Bromochloromethane
| -1.519
| 1
| 129.384
| 0
| 0
| 0
| 0
| -0.89
|
CCC1(CC)C(=O)NC(=O)N(C)C1=O
|
metharbital
| -1.658
| 1
| 198.222
| 1
| 1
| 2
| 66.48
| -2.23
|
CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
|
deoxycorticosterone acetate
| -4.472
| 1
| 372.505
| 0
| 4
| 3
| 60.44
| -4.63
|
NC(=O)NCc1ccccc1
|
benzylurea
| -1.509
| 1
| 150.181
| 2
| 1
| 2
| 55.12
| -0.95
|
CN(C)C(=O)Nc1ccc(C)c(Cl)c1
|
Chlortoluron
| -3.048
| 1
| 212.68
| 1
| 1
| 1
| 32.34
| -3.483
|
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
Linuron
| -3.581
| 1
| 249.097
| 1
| 1
| 2
| 41.57
| -3.592
|
OC1CCCCCC1
|
Cycloheptanol
| -1.7
| 1
| 114.188
| 1
| 1
| 0
| 20.23
| -0.88
|
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
|
Thiamphenicol
| -1.936
| 1
| 356.227
| 3
| 1
| 6
| 103.7
| -2.154
|
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
|
thiopental
| -2.96
| 1
| 242.344
| 2
| 1
| 4
| 58.2
| -3.36
|
CC(=O)Nc1nnc(s1)S(N)(=O)=O
|
acetazolamide
| -0.793
| 1
| 222.251
| 2
| 1
| 2
| 115.04
| -2.36
|
Oc1ccc(cc1)N(=O)=O
|
p-Nitrophenol
| -2.318
| 1
| 139.11
| 1
| 1
| 1
| 63.37
| -0.74
|
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl
|
Aldrin
| -5.511
| 1
| 364.914
| 0
| 4
| 0
| 0
| -6.307
|
C1CCOC1
|
Tetrahydrofurane
| -0.62
| 2
| 72.107
| 0
| 1
| 0
| 9.23
| 0.49
|
Nc1ccccc1N(=O)=O
|
o-Nitroaniline
| -2.277
| 1
| 138.126
| 1
| 1
| 1
| 69.16
| -1.96
|
Clc1cccc(c1Cl)c2cccc(Cl)c2Cl
|
2,2',3,3'-PCB
| -6.079
| 1
| 291.992
| 0
| 2
| 1
| 0
| -7.28
|
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
|
phenylbutazone
| -4.076
| 1
| 308.381
| 0
| 3
| 5
| 40.62
| -3.81
|
Cc1c(cccc1N(=O)=O)N(=O)=O
|
2,6-Dinitrotoluene
| -2.553
| 1
| 182.135
| 0
| 1
| 2
| 86.28
| -3
|
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
|
Progesterone
| -4.17
| 1
| 314.469
| 0
| 4
| 1
| 34.14
| -4.42
|
CCN(CC)c1nc(Cl)nc(n1)N(CC)CC
|
Chlorazine
| -3.663
| 1
| 257.769
| 0
| 1
| 6
| 45.15
| -4.411
|
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O
|
captafol
| -4.365
| 1
| 349.066
| 0
| 2
| 3
| 37.38
| -5.4
|
c1(Br)c(Br)cc(Br)cc1
|
1,2,4-tribromobenzene
| -5.144
| 1
| 314.802
| 0
| 1
| 0
| 0
| -4.5
|
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O
|
Oxazepam
| -3.517
| 1
| 286.718
| 2
| 3
| 1
| 61.69
| -3.952
|
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C
|
Secobarbital
| -2.415
| 1
| 238.287
| 2
| 1
| 5
| 75.27
| -2.356
|
c1(O)c(C)ccc(C(C)C)c1
|
Carvacrol
| -3.224
| 1
| 150.221
| 1
| 1
| 1
| 20.23
| -2.08
|
C1SC(=S)NC1(=O)
|
rhodanine
| -0.396
| 1
| 133.197
| 1
| 1
| 0
| 29.1
| -1.77
|
Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O
|
Morin
| -2.731
| 1
| 302.238
| 5
| 3
| 1
| 131.36
| -3.083
|
ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl
|
Kepone
| -5.112
| 1
| 490.639
| 0
| 6
| 0
| 17.07
| -5.259
|
CCN(CC)C(=S)SSC(=S)N(CC)CC
|
Disulfiram
| -3.862
| 1
| 296.552
| 0
| 0
| 4
| 6.48
| -4.86
|
C1CCCCC1
|
Cyclohexane
| -2.477
| 2
| 84.162
| 0
| 1
| 0
| 0
| -3.1
|
ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl
|
Dienochlor
| -7.848
| 1
| 474.64
| 0
| 2
| 1
| 0
| -7.278
|
CN(C)C=Nc1ccc(Cl)cc1C
|
chlordimeform
| -3.164
| 1
| 196.681
| 0
| 1
| 2
| 15.6
| -2.86
|
CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O
|
Equilenin
| -3.927
| 1
| 266.34
| 1
| 4
| 0
| 37.3
| -5.24
|
CCCCCCCCO
|
1-Octanol
| -2.105
| 1
| 130.231
| 1
| 0
| 6
| 20.23
| -2.39
|
CCSCC
|
Diethyl sulfide
| -1.598
| 1
| 90.191
| 0
| 0
| 2
| 0
| -1.34
|
ClCCCl
|
1,2-Dichloroethane
| -1.374
| 1
| 98.96
| 0
| 0
| 1
| 0
| -1.06
|
CCC(C)(C)Cl
|
2-Chloro-2-methylbutane
| -2.278
| 1
| 106.596
| 0
| 0
| 1
| 0
| -2.51
|
ClCCBr
|
1-Chloro-2-bromoethane
| -1.738
| 1
| 143.411
| 0
| 0
| 1
| 0
| -1.32
|
Nc1ccc(cc1)N(=O)=O
|
p-Nitroaniline
| -1.936
| 1
| 138.126
| 1
| 1
| 1
| 69.16
| -2.37
|
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O
|
Lactose
| 1.071
| 1
| 342.297
| 8
| 2
| 4
| 189.53
| -0.244
|
CCN2c1ncccc1N(CC)C(=O)c3cccnc23
|
RTI 2
| -3.125
| 1
| 268.32
| 0
| 3
| 2
| 49.33
| -2.86
|
Clc1ccccc1
|
Chlorobenzene
| -2.975
| 1
| 112.559
| 0
| 1
| 0
| 0
| -2.38
|
CCCCCCCC=C
|
1-Nonene
| -3.427
| 1
| 126.243
| 0
| 0
| 6
| 0
| -5.05
|
Brc1ccc(I)cc1
|
p-Bromoiodobenzene
| -4.754
| 1
| 282.906
| 0
| 1
| 0
| 0
| -4.56
|
CCC(C)(O)CC
|
3-Methyl-3-pentanol
| -1.308
| 1
| 102.177
| 1
| 0
| 2
| 20.23
| -0.36
|
CCCCCc1ccccc1
|
Pentylbenzene
| -3.899
| 1
| 148.249
| 0
| 1
| 4
| 0
| -4.64
|
NC(=O)NC1NC(=O)NC1=O
|
allantoin
| 0.652
| 1
| 158.117
| 4
| 1
| 1
| 113.32
| -1.6
|
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23
|
Glafenine
| -5.052
| 1
| 372.808
| 3
| 3
| 6
| 91.68
| -4.571
|
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
|
DDD
| -6.008
| 1
| 320.046
| 0
| 2
| 3
| 0
| -7.2
|
CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
|
testosterone acetate
| -4.449
| 1
| 330.468
| 0
| 4
| 1
| 43.37
| -5.184
|
Clc1cccc2ccccc12
|
1-Chloronapthalene
| -4.063
| 1
| 162.619
| 0
| 2
| 0
| 0
| -3.93
|
CCN2c1ccccc1N(C)C(=O)c3ccccc23
|
RTI 19
| -4.007
| 1
| 252.317
| 0
| 3
| 1
| 23.55
| -4.749
|
CCCCC(C)O
|
2-Hexanol
| -1.324
| 1
| 102.177
| 1
| 0
| 3
| 20.23
| -0.89
|
CCCC1CCCC1
|
Propylcyclopentane
| -3.16
| 1
| 112.216
| 0
| 1
| 2
| 0
| -4.74
|
CCOC(=O)c1cncn1C(C)c2ccccc2
|
Etomidate
| -3.359
| 1
| 244.294
| 0
| 2
| 4
| 44.12
| -4.735
|
Oc1ccc(Cl)c(Cl)c1
|
3,4-Dichlorophenol
| -3.352
| 1
| 163.003
| 1
| 1
| 0
| 20.23
| -1.25
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
|
Cypermethrin
| -6.775
| 1
| 416.304
| 0
| 3
| 6
| 59.32
| -8.017
|
c2ccc1ocnc1c2
|
Benzoxazole
| -2.214
| 2
| 119.123
| 0
| 2
| 0
| 26.03
| -1.16
|
CCCCCO
|
1-Pentanol
| -1.042
| 1
| 88.15
| 1
| 0
| 3
| 20.23
| -0.6
|
CCN(CC)c1ccccc1
|
N,N-Diethylaniline
| -3.16
| 1
| 149.237
| 0
| 1
| 3
| 3.24
| -3.03
|
Fc1cccc(F)c1
|
1,3-Difluorobenzene
| -2.636
| 1
| 114.094
| 0
| 1
| 0
| 0
| -2
|
ClCCC#N
|
3-chloropropionitrile
| -0.522
| 1
| 89.525
| 0
| 0
| 1
| 23.79
| -0.29
|
CC(C)(C)Cc1ccccc1
|
t-Pentylbenzene
| -3.867
| 1
| 148.249
| 0
| 1
| 1
| 0
| -4.15
|
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1
|
5-Ethyl-5-phenylbarbital
| -2.272
| 1
| 232.239
| 2
| 2
| 2
| 75.27
| -2.322
|
Clc1ccccc1I
|
o-Chloroiodobenzene
| -4.384
| 1
| 238.455
| 0
| 1
| 0
| 0
| -3.54
|
c2ccc1[nH]nnc1c2
|
Benzotriazole
| -2.21
| 2
| 119.127
| 1
| 2
| 0
| 41.57
| -0.78
|
CNC(=O)Oc1cccc2CC(C)(C)Oc12
|
Carbofuran
| -3.05
| 1
| 221.256
| 1
| 2
| 1
| 47.56
| -2.8
|
Cc1cccc(C)c1O
|
2,6-Dimethylphenol
| -2.589
| 1
| 122.167
| 1
| 1
| 0
| 20.23
| -1.29
|
CC(C)C(C)O
|
3-Methyl-2-butanol
| -0.954
| 1
| 88.15
| 1
| 0
| 1
| 20.23
| -0.18
|
c1ccccc1C(O)c2ccccc2
|
benzhydrol
| -3.033
| 1
| 184.238
| 1
| 2
| 2
| 20.23
| -2.55
|
CCCCCCCCCC(=O)OC
|
Methyl decanoate
| -3.316
| 1
| 186.295
| 0
| 0
| 8
| 26.3
| -4.69
|
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O
|
Dicapthon
| -4.188
| 1
| 297.656
| 0
| 1
| 5
| 70.83
| -4.31
|
CC(C)CBr
|
1-Bromo-2-methylpropane
| -2.288
| 1
| 137.02
| 0
| 0
| 1
| 0
| -2.43
|
CCI
|
Iodoethane
| -2.066
| 1
| 155.966
| 0
| 0
| 0
| 0
| -1.6
|
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
|
Pirimicarb
| -2.34
| 1
| 238.291
| 0
| 1
| 2
| 58.56
| -1.95
|
CCCCCCBr
|
1-Bromohexane
| -3.012
| 1
| 165.074
| 0
| 0
| 4
| 0
| -3.81
|
CCCC(C)C
|
2-Methylpentane
| -2.6
| 1
| 86.178
| 0
| 0
| 2
| 0
| -3.74
|
Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
|
Tetrafluthrin
| -6.339
| 1
| 418.736
| 0
| 2
| 4
| 26.3
| -7.321
|
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
|
Metolachlor
| -3.431
| 1
| 283.799
| 0
| 1
| 6
| 29.54
| -2.73
|
ON=Cc1ccc(o1)N(=O)=O
|
nifuroxime
| -1.843
| 1
| 156.097
| 1
| 1
| 2
| 88.87
| -2.19
|
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
|
Fluvalinate
| -8.057
| 1
| 502.92
| 1
| 3
| 8
| 71.35
| -8.003
|
Nc1nc[nH]n1
|
Amitrole
| -0.674
| 1
| 84.082
| 2
| 1
| 0
| 67.59
| 0.522
|
BrC(Br)Br
|
Tribromomethane
| -2.904
| 1
| 252.731
| 0
| 0
| 0
| 0
| -1.91
|
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
|
Trichlorfon
| -1.866
| 1
| 257.437
| 1
| 0
| 3
| 55.76
| -0.22
|
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12
|
Phosalone
| -5.024
| 1
| 367.816
| 0
| 2
| 7
| 53.6
| -5.233
|
OCc1ccccc1
|
Phenylmethanol
| -1.699
| 1
| 108.14
| 1
| 1
| 1
| 20.23
| -0.4
|
O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2
|
Coumatetralyl
| -5.194
| 1
| 292.334
| 1
| 4
| 1
| 50.44
| -2.84
|
Oc1ccc(Br)cc1
|
4-Bromophenol
| -3.132
| 1
| 173.009
| 1
| 1
| 0
| 20.23
| -1.09
|
CC(C)Br
|
2-Bromopropane
| -1.949
| 1
| 122.993
| 0
| 0
| 0
| 0
| -1.59
|
CC(C)CC(C)(C)C
|
2,2,4-Trimethylpentane
| -3.276
| 1
| 114.232
| 0
| 0
| 1
| 0
| -4.74
|
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
|
1,3,5-Trinitrobenzene
| -2.324
| 1
| 213.105
| 0
| 1
| 3
| 129.42
| -2.89
|
CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O
|
Nimetazepam
| -3.557
| 1
| 295.298
| 0
| 3
| 2
| 75.81
| -3.796
|
CCC
|
Propane
| -1.553
| 1
| 44.097
| 0
| 0
| 0
| 0
| -1.94
|
Nc1cc(nc(N)n1=O)N2CCCCC2
|
Minoxidil
| -1.809
| 1
| 209.253
| 2
| 2
| 1
| 95.11
| -1.989
|
Nc2cccc3nc1ccccc1cc23
|
1-aminoacridine
| -3.542
| 1
| 194.237
| 1
| 3
| 0
| 38.91
| -4.22
|
c1ccc2cc3c4cccc5cccc(c3cc2c1)c45
|
Benzo(k)fluoranthene
| -6.007
| 2
| 252.316
| 0
| 5
| 0
| 0
| -8.49
|
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
|
Dicofol
| -6.268
| 1
| 370.49
| 1
| 2
| 2
| 20.23
| -5.666
|
C1Cc2cccc3cccc1c23
|
Acenapthene
| -3.792
| 2
| 154.212
| 0
| 3
| 0
| 0
| -4.63
|
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