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
|
|---|---|---|---|---|---|---|---|---|---|
CCOC=O
|
Ethyl formate
| -0.402
| 1
| 74.079
| 0
| 0
| 2
| 26.3
| 0.15
|
CN(C)c1ccccc1
|
N,N-Dimethylaniline
| -2.542
| 1
| 121.183
| 0
| 1
| 1
| 3.24
| -1.92
|
C1CCC2CCCCC2C1
|
Decalin
| -3.715
| 2
| 138.254
| 0
| 2
| 0
| 0
| -5.19
|
CCCCS
|
Butanethiol
| -1.676
| 1
| 90.191
| 1
| 0
| 2
| 0
| -2.18
|
c1ccc2c(c1)c3cccc4ccc5cccc2c5c43
|
Benzo(e)pyrene
| -6.007
| 2
| 252.316
| 0
| 5
| 0
| 0
| -7.8
|
ClC(=C(Cl)Cl)Cl
|
Tetrachloroethylene
| -3.063
| 1
| 165.834
| 0
| 0
| 0
| 0
| -2.54
|
CCC(=O)CC
|
3-Pentanone
| -0.912
| 1
| 86.134
| 0
| 0
| 2
| 17.07
| -0.28
|
C=CC#N
|
Acrylonitrile
| -0.354
| 1
| 53.064
| 0
| 0
| 0
| 23.79
| 0.15
|
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
|
Flumethasone
| -3.539
| 1
| 410.457
| 3
| 4
| 2
| 94.83
| -5.613
|
CCCCC(=O)C
|
2-Hexanone
| -1.2
| 1
| 100.161
| 0
| 0
| 3
| 17.07
| -0.8
|
CCNc1nc(NC(C)(C)C)nc(OC)n1
|
Terbumeton
| -3.505
| 1
| 225.296
| 2
| 1
| 4
| 71.96
| -3.239
|
CCCCC(C)CC
|
3-Methylheptane
| -3.308
| 1
| 114.232
| 0
| 0
| 4
| 0
| -5.16
|
BrCCBr
|
1,2-Dibromoethane
| -2.102
| 1
| 187.862
| 0
| 0
| 1
| 0
| -1.68
|
CNC(=O)Oc1ccccc1C(C)C
|
Isoprocarb
| -2.734
| 1
| 193.246
| 1
| 1
| 2
| 38.33
| -2.863
|
O=C1NCCN1c2ncc(s2)N(=O)=O
|
Niridazole
| -1.948
| 1
| 214.206
| 1
| 2
| 2
| 88.37
| -3.22
|
C1c2ccccc2c3ccc4ccccc4c13
|
Benzo(a)fluorene
| -5.189
| 2
| 216.283
| 0
| 4
| 0
| 0
| -6.68
|
COc1ccccc1Cl
|
2-Chloroanisole
| -2.912
| 1
| 142.585
| 0
| 1
| 1
| 9.23
| -2.46
|
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
|
Bromophos
| -5.604
| 1
| 366
| 0
| 1
| 4
| 27.69
| -6.09
|
ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O
|
Quinonamid
| -3.988
| 1
| 332.57
| 1
| 2
| 3
| 63.24
| -5.03
|
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
|
P,P'-DDD
| -6.008
| 1
| 320.046
| 0
| 2
| 3
| 0
| -7.2
|
COC(=O)C=C
|
Methyl acrylate
| -0.878
| 1
| 86.09
| 0
| 0
| 1
| 26.3
| -0.22
|
CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
|
Chloroxuron
| -4.477
| 1
| 290.75
| 1
| 2
| 3
| 41.57
| -4.89
|
N(=Nc1ccccc1)c2ccccc2
|
Azobenzene
| -4.034
| 2
| 182.226
| 0
| 2
| 2
| 24.72
| -4.45
|
CC(C)c1ccc(C)cc1
|
4-Isopropyltoluene
| -3.617
| 1
| 134.222
| 0
| 1
| 1
| 0
| -3.77
|
Oc1c(Cl)cccc1Cl
|
2,6-Dichlorophenol
| -3.012
| 1
| 163.003
| 1
| 1
| 0
| 20.23
| -1.79
|
OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O
|
Sucrose
| 0.31
| 1
| 342.297
| 8
| 2
| 5
| 189.53
| 0.79
|
OC1C(O)C(O)C(O)C(O)C1O
|
d-inositol
| -0.887
| 1
| 180.156
| 6
| 1
| 0
| 121.38
| 0.35
|
Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O
|
Dyphylline
| -0.847
| 1
| 254.246
| 2
| 2
| 3
| 102.28
| -0.17
|
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O
|
Chloramphenicol
| -2.613
| 1
| 323.132
| 3
| 1
| 6
| 112.7
| -2.111
|
CCC(O)(CC)CC
|
3-Ethyl-3-pentanol
| -1.663
| 1
| 116.204
| 1
| 0
| 3
| 20.23
| -0.85
|
CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O
|
Epitostanol
| -4.545
| 1
| 306.515
| 1
| 5
| 0
| 20.23
| -5.41
|
Brc1ccccc1Br
|
1,2-Dibromobenzene
| -4.172
| 1
| 235.906
| 0
| 1
| 0
| 0
| -3.5
|
Oc1c(Cl)cc(Cl)cc1Cl
|
2,4,6-Trichlorophenol
| -3.648
| 1
| 197.448
| 1
| 1
| 0
| 20.23
| -2.34
|
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
|
oryzalin
| -3.784
| 1
| 346.365
| 1
| 1
| 8
| 149.68
| -5.16
|
C2c1ccccc1N(CCF)C(=O)c3ccccc23
|
RTI 20
| -3.663
| 1
| 255.292
| 0
| 3
| 2
| 20.31
| -4.799
|
CC(C)C(=O)C(C)C
|
2,4-Dimethyl-3-pentanone
| -1.752
| 1
| 114.188
| 0
| 0
| 2
| 17.07
| -1.3
|
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
|
5-(3-Methyl-2-butenyl)-5-isoPrbarbital
| -2.465
| 1
| 238.287
| 2
| 1
| 3
| 75.27
| -2.593
|
c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC)
|
gentisin
| -1.292
| 1
| 262.261
| 2
| 3
| 1
| 75.99
| -2.943
|
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
|
Caffeine
| -1.498
| 1
| 194.194
| 0
| 2
| 0
| 61.82
| -0.876
|
CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45
|
Spironolactone
| -3.842
| 1
| 416.583
| 0
| 5
| 1
| 60.44
| -4.173
|
Cc1ccc(O)cc1C
|
3,4-Dimethylphenol
| -2.621
| 1
| 122.167
| 1
| 1
| 0
| 20.23
| -1.38
|
O(c1ccccc1)c2ccccc2
|
Diphenyl ether
| -4.254
| 2
| 170.211
| 0
| 2
| 2
| 9.23
| -3.96
|
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl
|
2,2',4,4',5,5'-PCB
| -7.343
| 1
| 360.882
| 0
| 2
| 1
| 0
| -8.56
|
NC(=O)c1cccnc1
|
nicotinamide
| -0.964
| 1
| 122.127
| 1
| 1
| 1
| 55.98
| 0.61
|
Sc1ccccc1
|
Thiophenol
| -2.758
| 1
| 110.181
| 1
| 1
| 0
| 0
| -2.12
|
CNC(=O)Oc1cc(C)cc(C)c1
|
XMC
| -2.688
| 1
| 179.219
| 1
| 1
| 1
| 38.33
| -2.581
|
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
|
Chlordane
| -6.039
| 1
| 409.782
| 0
| 3
| 0
| 0
| -6.86
|
CSSC
|
Dimethyldisulfide
| -1.524
| 1
| 94.204
| 0
| 0
| 1
| 0
| -1.44
|
NC(=O)c1ccccc1
|
Benzamide
| -1.501
| 1
| 121.139
| 1
| 1
| 1
| 43.09
| -0.96
|
Clc1ccccc1Br
|
o-Chlorobromobenzene
| -3.84
| 1
| 191.455
| 0
| 1
| 0
| 0
| -3.19
|
COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O
|
Monotropitoside
| -1.493
| 1
| 446.405
| 6
| 3
| 6
| 184.6
| -0.742
|
CCCCC(O)CC
|
3-Heptanol
| -1.678
| 1
| 116.204
| 1
| 0
| 4
| 20.23
| -1.47
|
CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23
|
RTI 15
| -3.891
| 1
| 268.32
| 1
| 3
| 1
| 58.12
| -4.554
|
Oc1cc(Cl)cc(Cl)c1
|
3,5-Dichlorophenol
| -3.428
| 1
| 163.003
| 1
| 1
| 0
| 20.23
| -1.34
|
Cc1cccc2c1ccc3ccccc32
|
1-Methylphenanthrene
| -4.87
| 1
| 192.261
| 0
| 3
| 0
| 0
| -5.85
|
CCCCC(CC)CO
|
2-Ethyl-1-hexanol
| -2.089
| 1
| 130.231
| 1
| 0
| 5
| 20.23
| -2.11
|
CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl
|
Diallate
| -3.827
| 1
| 270.225
| 0
| 0
| 4
| 20.31
| -4.286
|
Cc1ccccc1
|
Toluene
| -2.713
| 1
| 92.141
| 0
| 1
| 0
| 0
| -2.21
|
Clc1cccc(n1)C(Cl)(Cl)Cl
|
Nitrapyrin
| -3.833
| 1
| 230.909
| 0
| 1
| 0
| 12.89
| -3.76
|
C1CCC=CCC1
|
Cycloheptene
| -2.599
| 2
| 96.173
| 0
| 1
| 0
| 0
| -3.18
|
CN(C)C(=S)SSC(=S)N(C)C
|
Thiram
| -2.444
| 1
| 240.444
| 0
| 0
| 0
| 6.48
| -3.9
|
COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O
|
Griseofulvin
| -3.328
| 1
| 352.77
| 0
| 3
| 3
| 71.06
| -3.246
|
CCCCCCCCCCO
|
1-Decanol
| -2.814
| 1
| 158.285
| 1
| 0
| 8
| 20.23
| -3.63
|
CCC(C)(C)CC
|
3,3-Dimethylpentane
| -2.938
| 1
| 100.205
| 0
| 0
| 2
| 0
| -4.23
|
CNC(=O)C(C)SCCSP(=O)(OC)(OC)
|
vamidothion
| -1.446
| 1
| 287.343
| 1
| 0
| 8
| 64.63
| 1.144
|
Oc1cc(Cl)c(Cl)c(Cl)c1Cl
|
2,3,4,5-Tetrachlorophenol
| -4.335
| 1
| 231.893
| 1
| 1
| 0
| 20.23
| -3.15
|
CCCC=O
|
Butyraldehyde
| -0.749
| 1
| 72.107
| 0
| 0
| 2
| 17.07
| -0.01
|
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O
|
dexamethasone acetate
| -3.933
| 1
| 434.504
| 2
| 4
| 3
| 100.9
| -4.9
|
CCCC
|
Butane
| -1.907
| 1
| 58.124
| 0
| 0
| 1
| 0
| -2.57
|
COc1ccccc1O
|
o-Methoxyphenol
| -1.941
| 1
| 124.139
| 1
| 1
| 1
| 29.46
| -1.96
|
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
|
Fluoromethalone
| -3.507
| 1
| 376.468
| 2
| 4
| 1
| 74.6
| -4.099
|
ClC(Cl)C(Cl)(Cl)Cl
|
Pentachloroethane
| -3.382
| 1
| 202.295
| 0
| 0
| 0
| 0
| -2.6
|
CCOC(=O)c1ccccc1C(=O)OCC
|
Diethyl phthalate
| -3.016
| 1
| 222.24
| 0
| 1
| 4
| 52.6
| -2.35
|
CC(C)CO
|
2-Methylpropan-1-ol
| -0.672
| 1
| 74.123
| 1
| 0
| 1
| 20.23
| 0.1
|
CC(C)Cc1ccccc1
|
Isobutylbenzene
| -3.57
| 1
| 134.222
| 0
| 1
| 2
| 0
| -4.12
|
ICI
|
Diiodomethane
| -2.958
| 1
| 267.835
| 0
| 0
| 0
| 0
| -2.34
|
CCCC(O)CCC
|
4-Heptanol
| -1.678
| 1
| 116.204
| 1
| 0
| 4
| 20.23
| -1.4
|
CCCCCOC(=O)C
|
Pentyl acetate
| -1.833
| 1
| 130.187
| 0
| 0
| 4
| 26.3
| -1.89
|
Oc1c(Cl)c(Cl)cc(Cl)c1Cl
|
2,3,5,6-Tetrachlorophenol
| -4.203
| 1
| 231.893
| 1
| 1
| 0
| 20.23
| -3.37
|
CCCc1ccccc1
|
Propylbenzene
| -3.281
| 1
| 120.195
| 0
| 1
| 2
| 0
| -3.37
|
FC(F)(Cl)C(F)(F)Cl
|
1,2-Dichlorotetrafluoroethane
| -2.697
| 1
| 170.92
| 0
| 0
| 1
| 0
| -2.74
|
CC=CC=O
|
2-butenal
| -0.604
| 1
| 70.091
| 0
| 0
| 1
| 17.07
| 0.32
|
CN(C)C(=O)N(C)C
|
tetramethylurea
| -0.495
| 1
| 116.164
| 0
| 0
| 0
| 23.55
| 0.94
|
Cc1cc(C)c(C)cc1C
|
1,2,4,5-Tetramethylbenzene
| -3.664
| 1
| 134.222
| 0
| 1
| 0
| 0
| -4.59
|
CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
|
norethindrone acetate
| -4.241
| 1
| 340.463
| 0
| 4
| 1
| 43.37
| -4.8
|
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
|
Ditalimfos
| -3.992
| 1
| 299.288
| 0
| 2
| 5
| 55.84
| -3.35
|
c1ccccc1NC(=O)c2c(O)cccc2
|
salicylanilide
| -3.782
| 1
| 213.236
| 2
| 2
| 2
| 49.33
| -3.59
|
CCN(CC)C(=S)SCC(Cl)=C
|
Sulfallate
| -3.254
| 1
| 223.794
| 0
| 0
| 4
| 3.24
| -3.39
|
ClCC
|
Chloroethane
| -1.165
| 1
| 64.515
| 0
| 0
| 0
| 0
| -1.06
|
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
|
Mefluidide
| -3.165
| 1
| 310.297
| 2
| 1
| 3
| 75.27
| -3.24
|
O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3
|
Piperine
| -3.659
| 1
| 285.343
| 0
| 3
| 3
| 38.77
| -3.46
|
CC/C=C\C
|
cis-2-Pentene
| -2.076
| 1
| 70.135
| 0
| 0
| 1
| 0
| -2.54
|
CNC(=O)ON=C(CSC)C(C)(C)C
|
thiofanox
| -2.7
| 1
| 218.322
| 1
| 0
| 3
| 50.69
| -1.62
|
O=C2NC(=O)C1(CCCCCCC1)C(=O)N2
|
Cyclooctyl-5-spirobarbituric acid
| -2.284
| 1
| 224.26
| 2
| 2
| 0
| 75.27
| -2.982
|
c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1
|
butacarb
| -4.642
| 1
| 263.381
| 1
| 1
| 1
| 38.33
| -4.24
|
Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3
|
Eriodictyol
| -3.152
| 1
| 288.255
| 4
| 3
| 1
| 107.22
| -3.62
|
O=C(c1ccccc1)c2ccccc2
|
Benzophenone
| -3.612
| 1
| 182.222
| 0
| 2
| 2
| 17.07
| -3.12
|
CCCCCCCCCCCCCCCCCCCC
|
Eicosane
| -7.576
| 1
| 282.556
| 0
| 0
| 17
| 0
| -8.172
|
N(Nc1ccccc1)c2ccccc2
|
hydrazobenzene
| -3.492
| 2
| 184.242
| 2
| 2
| 3
| 24.06
| -2.92
|
CCC(CC)CO
|
2-Ethyl-1-butanol
| -1.381
| 1
| 102.177
| 1
| 0
| 3
| 20.23
| -1.17
|
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