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)SC(CCl)N2C(=O)c1ccccc1C2=O
|
Dialifos
| -5.026
| 1
| 393.854
| 0
| 2
| 8
| 55.84
| -6.34
|
Brc1ccc(Br)cc1
|
1,4-Dibromobenzene
| -4.298
| 1
| 235.906
| 0
| 1
| 0
| 0
| -4.07
|
Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O
|
Methazole
| -3.601
| 1
| 261.064
| 0
| 2
| 1
| 57.14
| -2.82
|
Oc1ccc(cc1)c2ccccc2
|
p-Phenylphenol
| -3.701
| 1
| 170.211
| 1
| 2
| 1
| 20.23
| -3.48
|
CC1=C(CCCO1)C(=O)Nc2ccccc2
|
pyracarbolid
| -2.83
| 1
| 217.268
| 1
| 2
| 2
| 38.33
| -2.56
|
CCOC=C
|
Ethyl vinyl ether
| -0.857
| 1
| 72.107
| 0
| 0
| 2
| 9.23
| -0.85
|
CCC#C
|
1-Butyne
| -1.092
| 1
| 54.092
| 0
| 0
| 0
| 0
| -1.24
|
COc1ncnc2nccnc12
|
4-methoxypteridine
| -1.589
| 1
| 162.152
| 0
| 2
| 1
| 60.79
| -1.11
|
CCCCC(C)(O)CC
|
3-Methyl-3-heptanol
| -2.017
| 1
| 130.231
| 1
| 0
| 4
| 20.23
| -1.6
|
Clc1ccc(Cl)cc1
|
1,4-Dichlorobenzene
| -3.558
| 1
| 147.004
| 0
| 1
| 0
| 0
| -3.27
|
O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
3-Ethanoyloxymethylphenytoin
| -2.723
| 1
| 324.336
| 1
| 3
| 4
| 75.71
| -4.47
|
CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O
|
Sparsomycin (3,8mg/ml)
| -1.57
| 1
| 361.445
| 4
| 1
| 8
| 132.12
| -1.981
|
Cc1c[nH]c2ccccc12
|
3-methylindole
| -2.981
| 1
| 131.178
| 1
| 2
| 0
| 15.79
| -2.42
|
COc2ncc1nccnc1n2
|
2-methoxypteridine
| -1.589
| 1
| 162.152
| 0
| 2
| 1
| 60.79
| -1.11
|
CNC(=O)Oc1ccccc1C2OCCO2
|
Dioxacarb
| -1.614
| 1
| 223.228
| 1
| 2
| 2
| 56.79
| -1.57
|
C1N(C(=O)NCC(C)C)C(=O)NC1
|
isocarbamid
| -1.508
| 1
| 185.227
| 2
| 1
| 2
| 61.44
| -2.15
|
CC#N
|
Acetonitrile
| 0.152
| 1
| 41.053
| 0
| 0
| 0
| 23.79
| 0.26
|
CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2
|
Fenoxycarb
| -4.662
| 1
| 301.342
| 1
| 2
| 7
| 56.79
| -4.7
|
CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C
|
acetyl sulfisoxazole
| -2.024
| 1
| 293.348
| 1
| 2
| 3
| 89.43
| -3.59
|
ClCC(Cl)(Cl)Cl
|
1,1,1,2-Tetrachloroethane
| -2.794
| 1
| 167.85
| 0
| 0
| 0
| 0
| -2.18
|
CCCCO
|
1-Butanol
| -0.688
| 1
| 74.123
| 1
| 0
| 2
| 20.23
| 0
|
CC1CCCCC1NC(=O)Nc2ccccc2
|
Siduron
| -3.779
| 1
| 232.327
| 2
| 2
| 2
| 41.13
| -4.11
|
Clc1cc(Cl)cc(Cl)c1
|
1,3,5-Trichlorobenzene
| -4.159
| 1
| 181.449
| 0
| 1
| 0
| 0
| -4.48
|
O=Cc1ccco1
|
Furfural
| -1.391
| 1
| 96.085
| 0
| 1
| 1
| 30.21
| -0.1
|
CC(C)CCO
|
3-Methylbutan-1-ol
| -1.027
| 1
| 88.15
| 1
| 0
| 2
| 20.23
| -0.51
|
O=Cc2ccc1OCOc1c2
|
piperonal
| -2.033
| 1
| 150.133
| 0
| 2
| 1
| 35.53
| -1.63
|
CC(=C)C
|
2-Methylpropene
| -1.573
| 1
| 56.108
| 0
| 0
| 0
| 0
| -2.33
|
O=Cc1ccccc1
|
Benzaldehyde
| -1.999
| 1
| 106.124
| 0
| 1
| 1
| 17.07
| -1.19
|
CC(=C)C(=C)C
|
2,3-Dimethyl-1,3-Butadiene
| -2.052
| 1
| 82.146
| 0
| 0
| 1
| 0
| -2.4
|
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C
|
Benfuracarb
| -5.133
| 1
| 410.536
| 0
| 2
| 8
| 68.31
| -4.71
|
O2c1ccccc1N(C)C(=O)c3cccnc23
|
RTI 10
| -2.771
| 1
| 226.235
| 0
| 3
| 0
| 42.43
| -3.672
|
C1c2ccccc2c3ccccc13
|
Fluorene
| -4.125
| 2
| 166.223
| 0
| 3
| 0
| 0
| -5
|
CC1CCCCC1
|
Methylcyclohexane
| -2.891
| 1
| 98.189
| 0
| 1
| 0
| 0
| -3.85
|
NC(=N)NS(=O)(=O)c1ccc(N)cc1
|
sulfaguanidine
| -0.706
| 1
| 214.25
| 4
| 1
| 2
| 122.06
| -1.99
|
COC(=O)c1ccc(O)cc1
|
Methylparaben
| -2.441
| 1
| 152.149
| 1
| 1
| 1
| 46.53
| -1.827
|
CC1CCCO1
|
2-Methyltetrahydrofurane
| -1.034
| 1
| 86.134
| 0
| 1
| 0
| 9.23
| 0.11
|
CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C
|
Santonin
| -2.43
| 1
| 246.306
| 0
| 3
| 0
| 43.37
| -3.09
|
OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O
|
Salicin
| -0.975
| 1
| 286.28
| 5
| 2
| 4
| 119.61
| -0.85
|
CCCI
|
1-Iodopropane
| -2.486
| 1
| 169.993
| 0
| 0
| 1
| 0
| -2.29
|
CCNc1nc(NC(C)C)nc(SC)n1
|
Ametryn
| -3.43
| 1
| 227.337
| 2
| 1
| 5
| 62.73
| -3.04
|
CCCO
|
1-Propanol
| -0.334
| 1
| 60.096
| 1
| 0
| 1
| 20.23
| 0.62
|
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
|
Hydroxyprogesterone-17a
| -3.876
| 1
| 330.468
| 1
| 4
| 1
| 54.37
| -3.817
|
CCCC(C)O
|
2-Pentanol
| -0.97
| 1
| 88.15
| 1
| 0
| 2
| 20.23
| -0.29
|
OC(C(=O)c1ccccc1)c2ccccc2
|
benzoin
| -3.148
| 1
| 212.248
| 1
| 2
| 3
| 37.3
| -2.85
|
Cc1ccc(O)c(C)c1
|
2,4-Dimethylphenol
| -2.621
| 1
| 122.167
| 1
| 1
| 0
| 20.23
| -1.19
|
Clc1cccc(c1)N(=O)=O
|
m-Chloronitrobenzene
| -2.901
| 1
| 157.556
| 0
| 1
| 1
| 43.14
| -2.77
|
Cc2c(N)c(=O)n(c1ccccc1)n2C
|
ampyrone
| -1.192
| 1
| 203.245
| 1
| 2
| 1
| 52.95
| -0.624
|
Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl
|
2,2',4,5'-PCB
| -6.23
| 1
| 291.992
| 0
| 2
| 1
| 0
| -6.57
|
ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl
|
Hexachloro-1,3-butadiene
| -4.546
| 1
| 260.762
| 0
| 0
| 1
| 0
| -4.92
|
CCNc1nc(NC(C)(C)C)nc(SC)n1
|
Terbutryn
| -3.75
| 1
| 241.364
| 2
| 1
| 4
| 62.73
| -4
|
CCC(C)CCO
|
3-Methyl-2-pentanol
| -1.308
| 1
| 102.177
| 1
| 0
| 3
| 20.23
| -0.71
|
Cc2ncc1nccnc1n2
|
2-methylpteridine
| -1.24
| 1
| 146.153
| 0
| 2
| 0
| 51.56
| -0.12
|
CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C
|
Danazol
| -4.557
| 1
| 337.463
| 1
| 5
| 0
| 46.26
| -5.507
|
CCCCI
|
1-Iodobutane
| -2.841
| 1
| 184.02
| 0
| 0
| 2
| 0
| -2.96
|
Brc1ccc2ccccc2c1
|
2-Bromonapthalene
| -4.434
| 1
| 207.07
| 0
| 2
| 0
| 0
| -4.4
|
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C
|
Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)
| -5.312
| 1
| 780.949
| 6
| 8
| 7
| 203.06
| -4.081
|
FC(F)(F)c1ccccc1
|
Benzyltrifluoride
| -3.099
| 1
| 146.111
| 0
| 1
| 0
| 0
| -2.51
|
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
|
Dihexyl phthalate
| -5.758
| 1
| 334.456
| 0
| 1
| 12
| 52.6
| -6.144
|
c1ccc2c(c1)sc3ccccc23
|
Dibenzothiophene
| -4.597
| 2
| 184.263
| 0
| 3
| 0
| 0
| -4.38
|
Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl
|
2,3',4,4'-PCB
| -6.709
| 1
| 326.437
| 0
| 2
| 1
| 0
| -7.8
|
Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl
|
2,2',3,3',4,4'-PCB
| -7.192
| 1
| 360.882
| 0
| 2
| 1
| 0
| -8.01
|
CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O
|
Warfarin
| -3.913
| 1
| 308.333
| 1
| 3
| 4
| 67.51
| -3.893
|
c1ccccc1C(O)C(O)c2ccccc2
|
hydrobenzoin
| -2.645
| 1
| 214.264
| 2
| 2
| 3
| 40.46
| -1.93
|
COC(=O)c1ccccc1C(=O)OC
|
Dimethyl phthalate
| -2.347
| 1
| 194.186
| 0
| 1
| 2
| 52.6
| -1.66
|
CCCCCCCC(=O)OCC
|
Ethyl octanoate
| -2.962
| 1
| 172.268
| 0
| 0
| 7
| 26.3
| -3.39
|
CCSSCC
|
Diethyldisulfide
| -2.364
| 1
| 122.258
| 0
| 0
| 3
| 0
| -2.42
|
CCOCCOCC
|
1,2-Diethoxyethane
| -0.833
| 1
| 118.176
| 0
| 0
| 5
| 18.46
| -0.77
|
Clc1cc(Cl)c(Cl)cc1Cl
|
1,2,4,5-Tetrachlorobenzene
| -4.621
| 1
| 215.894
| 0
| 1
| 0
| 0
| -5.56
|
Nc1ccc(cc1)c2ccc(N)cc2
|
p-benzidine
| -2.613
| 1
| 184.242
| 2
| 2
| 1
| 52.04
| -2.7
|
CCCCCC=C
|
1-Heptene
| -2.718
| 1
| 98.189
| 0
| 0
| 4
| 0
| -3.73
|
CCCCc1c(C)nc(NCC)[nH]c1=O
|
Ethirimol
| -2.732
| 1
| 209.293
| 2
| 1
| 5
| 57.78
| -3.028
|
O=C1NC(=O)NC(=O)C1(CC)C(C)CCC
|
Pentobarbital
| -2.312
| 1
| 226.276
| 2
| 1
| 4
| 75.27
| -2.39
|
Nc1ccccc1Cl
|
o-Chloroaniline
| -2.392
| 1
| 127.574
| 1
| 1
| 0
| 26.02
| -1.52
|
COc1cccc(Cl)c1
|
3-Chloroanisole
| -3.057
| 1
| 142.585
| 0
| 1
| 1
| 9.23
| -2.78
|
CCCCN(CC)C(=O)SCCC
|
Pebulate
| -3.131
| 1
| 203.351
| 0
| 0
| 6
| 20.31
| -3.53
|
CCCCOC=O
|
Butyl acetate
| -1.111
| 1
| 102.133
| 0
| 0
| 4
| 26.3
| -1.37
|
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO
|
Prednisolone
| -2.974
| 1
| 360.45
| 3
| 4
| 2
| 94.83
| -3.18
|
BrC(Cl)Cl
|
Bromodichloromethane
| -2.176
| 1
| 163.829
| 0
| 0
| 0
| 0
| -1.54
|
CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O)
|
adrenosterone
| -2.99
| 1
| 300.398
| 0
| 4
| 0
| 51.21
| -3.48
|
c1ccc(cc1)c2ccc(cc2)c3ccccc3
|
p-terphenyl
| -5.741
| 2
| 230.31
| 0
| 3
| 2
| 0
| -7.11
|
Oc1ccc(C=O)cc1
|
p-Hydroxybenzaldehyde
| -2.003
| 1
| 122.123
| 1
| 1
| 1
| 37.3
| -0.96
|
CBr
|
Bromomethane
| -1.109
| 1
| 94.939
| 0
| 0
| 0
| 0
| -0.79
|
Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2
|
Perfluidone
| -4.945
| 1
| 379.381
| 1
| 2
| 4
| 80.31
| -3.8
|
CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O
|
Coumachlor
| -4.554
| 1
| 342.778
| 1
| 3
| 4
| 67.51
| -5.839
|
CCc1ccc2ccccc2c1
|
2-Ethylnaphthalene
| -4.1
| 1
| 156.228
| 0
| 2
| 1
| 0
| -4.29
|
Nc1c(C)c[nH]c(=O)n1
|
5-methylcytosine
| -0.257
| 1
| 125.131
| 2
| 1
| 0
| 71.77
| -1.458
|
Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl
|
2,3,4,5,6-PCB
| -6.785
| 1
| 326.437
| 0
| 2
| 1
| 0
| -7.92
|
c1c(NC(=O)c2ccccc2(I))cccc1
|
benodanil
| -4.245
| 1
| 323.133
| 1
| 2
| 2
| 29.1
| -4.21
|
Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C
|
Riboflavin
| -1.865
| 1
| 376.369
| 5
| 3
| 5
| 161.56
| -3.685
|
Fc1ccccc1Br
|
o-Fluorobromobenzene
| -3.467
| 1
| 175
| 0
| 1
| 0
| 0
| -2.7
|
Oc1ccc(Cl)cc1Cl
|
2,4-Dichlorophenol
| -3.22
| 1
| 163.003
| 1
| 1
| 0
| 20.23
| -1.55
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2
|
Permethrin
| -7.129
| 1
| 391.294
| 0
| 3
| 6
| 35.53
| -6.291
|
CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3
|
piroxicam
| -3.473
| 1
| 331.353
| 2
| 3
| 2
| 99.6
| -4.16
|
O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
3-Propanoyloxymethylphenytoin
| -3.128
| 1
| 338.363
| 1
| 3
| 5
| 75.71
| -4.907
|
C1CCCC1
|
Cyclopentane
| -2.038
| 2
| 70.135
| 0
| 1
| 0
| 0
| -2.64
|
Cc1ccccc1N
|
o-Toluidine
| -1.922
| 1
| 107.156
| 1
| 1
| 0
| 26.02
| -2.21
|
c1(OC)ccc(CC=C)cc1
|
Estragole
| -3.074
| 1
| 148.205
| 0
| 1
| 3
| 9.23
| -2.92
|
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
|
karbutilate
| -2.655
| 1
| 279.34
| 2
| 1
| 2
| 70.67
| -2.93
|
CC(C)C=C
|
3-Methyl-1-Butene
| -1.994
| 1
| 70.135
| 0
| 0
| 1
| 0
| -2.73
|
Oc1ccccn1
|
2-Hydroxypyridine
| -1.655
| 1
| 95.101
| 1
| 1
| 0
| 33.12
| 1.02
|
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