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
|
|---|---|---|---|---|---|---|---|---|---|
Deoxycorticosterone
| -3.939
| 1
| 330.468
| 1
| 4
| 2
| 54.37
| -3.45
|
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO
|
chlorquinox
| -4.438
| 1
| 267.93
| 0
| 2
| 0
| 25.78
| -5.43
|
c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl)
|
L-arabinose
| 0.601
| 1
| 150.13
| 4
| 1
| 0
| 90.15
| 0.39
|
C1OC(O)C(O)C(O)C1O
|
Dichloromethane
| -1.156
| 1
| 84.933
| 0
| 0
| 0
| 0
| -0.63
|
ClCCl
|
1-Ethylnaphthalene
| -4.1
| 1
| 156.228
| 0
| 2
| 1
| 0
| -4.17
|
CCc1cccc2ccccc12
|
Methyl formate
| -0.048
| 1
| 60.052
| 0
| 0
| 1
| 26.3
| 0.58
|
COC=O
|
o-Nitrophenol
| -2.318
| 1
| 139.11
| 1
| 1
| 1
| 63.37
| -1.74
|
Oc1ccccc1N(=O)=O
|
thymine
| -0.78
| 1
| 126.115
| 2
| 1
| 0
| 65.72
| -1.506
|
Cc1c[nH]c(=O)[nH]c1=O
|
2-Methylpropane
| -1.891
| 1
| 58.124
| 0
| 0
| 0
| 0
| -2.55
|
CC(C)C
|
Inosine
| -0.834
| 1
| 268.229
| 4
| 3
| 2
| 133.75
| -1.23
|
OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23
|
Ioxynil
| -4.615
| 1
| 370.915
| 1
| 1
| 0
| 44.02
| -3.61
|
Oc1c(I)cc(C#N)cc1I
|
Niclosamide
| -5.032
| 1
| 327.123
| 2
| 2
| 3
| 92.47
| -4.7
|
Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O
|
Pentane
| -2.261
| 1
| 72.151
| 0
| 0
| 2
| 0
| -3.18
|
CCCCC
|
Phenol
| -1.991
| 1
| 94.113
| 1
| 1
| 0
| 20.23
| 0
|
c1ccccc1O
|
2-aminoanthracene
| -3.789
| 1
| 193.249
| 1
| 3
| 0
| 26.02
| -5.17
|
Nc3ccc2cc1ccccc1cc2c3
|
theobromine
| -1.05
| 1
| 180.167
| 1
| 2
| 0
| 72.68
| -2.523
|
Cn1cnc2n(C)c(=O)[nH]c(=O)c12
|
Isoquinoline
| -2.531
| 2
| 129.162
| 0
| 2
| 0
| 12.89
| -1.45
|
c1ccc2cnccc2c1
|
Anilofos
| -5.106
| 1
| 367.86
| 0
| 1
| 7
| 38.77
| -4.432
|
COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1
|
Hexylbenzene
| -4.22
| 1
| 162.276
| 0
| 1
| 5
| 0
| -5.21
|
CCCCCCc1ccccc1
|
2-Chlorobiphenyl
| -4.528
| 1
| 188.657
| 0
| 2
| 1
| 0
| -4.54
|
Clc1ccccc1c2ccccc2
|
2-Methyl-1-Pentene
| -2.348
| 1
| 84.162
| 0
| 0
| 2
| 0
| -3.03
|
CCCC(=C)C
|
2,3,4-Trimethylpentane
| -3.276
| 1
| 114.232
| 0
| 0
| 2
| 0
| -4.8
|
CC(C)C(C)C(C)C
|
Pentachlorobenzene
| -5.168
| 1
| 250.339
| 0
| 1
| 0
| 0
| -5.65
|
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
|
m-Nitrophenol
| -2.318
| 1
| 139.11
| 1
| 1
| 1
| 63.37
| -1.01
|
Oc1cccc(c1)N(=O)=O
|
1-Decene
| -3.781
| 1
| 140.27
| 0
| 0
| 7
| 0
| -5.51
|
CCCCCCCCC=C
|
Glyceryl triacetate
| -1.285
| 1
| 218.205
| 0
| 0
| 5
| 78.9
| -0.6
|
CC(=O)OCC(COC(=O)C)OC(=O)C
|
dimethirimol
| -3.57
| 1
| 209.293
| 1
| 1
| 4
| 49.25
| -2.24
|
CCCCc1c(C)nc(nc1O)N(C)C
|
Cyfluthrin
| -6.84
| 1
| 434.294
| 0
| 3
| 6
| 59.32
| -7.337
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2
|
Pyridine
| -1.481
| 2
| 79.102
| 0
| 1
| 0
| 12.89
| 0.76
|
c1ccncc1
|
1-Bromoheptane
| -3.366
| 1
| 179.101
| 0
| 0
| 5
| 0
| -4.43
|
CCCCCCCBr
|
3,4-Dimethylpyridine
| -2.067
| 1
| 107.156
| 0
| 1
| 0
| 12.89
| 0.36
|
Cc1ccncc1C
|
Fludrocortisone
| -3.172
| 1
| 380.456
| 3
| 4
| 2
| 94.83
| -3.43
|
CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO
|
ethiofencarb
| -2.855
| 1
| 225.313
| 1
| 1
| 4
| 38.33
| -2.09
|
CCSCc1ccccc1OC(=O)NC
|
Malonic acid diethylester
| -1.413
| 1
| 160.169
| 0
| 0
| 4
| 52.6
| -0.82
|
CCOC(=O)CC(=O)OCC
|
d-Limonene
| -3.429
| 1
| 136.238
| 0
| 1
| 1
| 0
| -4.26
|
CC1=CCC(CC1)C(C)=C
|
Indan
| -3.057
| 2
| 118.179
| 0
| 2
| 0
| 0
| -3.04
|
C1Cc2ccccc2C1
|
p-t-Butylphenol
| -3.192
| 1
| 150.221
| 1
| 1
| 0
| 20.23
| -2.41
|
CC(C)(C)c1ccc(O)cc1
|
Cyclopropyl-5-spirobarbituric acid
| -0.088
| 1
| 154.125
| 2
| 2
| 0
| 75.27
| -1.886
|
O=C2NC(=O)C1(CC1)C(=O)N2
|
m-Chloroiodobenzene
| -4.384
| 1
| 238.455
| 0
| 1
| 0
| 0
| -3.55
|
Clc1cccc(I)c1
|
1-Bromonapthalene
| -4.434
| 1
| 207.07
| 0
| 2
| 0
| 0
| -4.35
|
Brc1cccc2ccccc12
|
trans-2-Pentene
| -2.076
| 1
| 70.135
| 0
| 0
| 1
| 0
| -2.54
|
CC/C=C/C
|
2,6-Dimethylpyridine
| -2.098
| 1
| 107.156
| 0
| 1
| 0
| 12.89
| 0.45
|
Cc1cccc(C)n1
|
Trichloroethylene
| -2.312
| 1
| 131.389
| 0
| 0
| 0
| 0
| -1.96
|
ClC=C(Cl)Cl
|
1-Napthylamine
| -2.721
| 1
| 143.189
| 1
| 2
| 0
| 26.02
| -1.92
|
Nc1cccc2ccccc12
|
m-Xylene
| -3.035
| 1
| 106.168
| 0
| 1
| 0
| 0
| -2.82
|
Cc1cccc(C)c1
|
2-hydroxypteridine
| -1.404
| 1
| 148.125
| 1
| 2
| 0
| 71.79
| -1.947
|
Oc2ncc1nccnc1n2
|
Methanol
| 0.441
| 1
| 32.042
| 1
| 0
| 0
| 20.23
| 1.57
|
CO
|
Amobarbital
| -2.312
| 1
| 226.276
| 2
| 1
| 4
| 75.27
| -2.468
|
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
|
2-Butanone
| -0.491
| 1
| 72.107
| 0
| 0
| 1
| 17.07
| 0.52
|
CCC(=O)C
|
5-fluorouracil
| -0.792
| 1
| 130.078
| 2
| 1
| 0
| 65.72
| -1.077
|
Fc1c[nH]c(=O)[nH]c1=O
|
tubercidin
| -0.892
| 1
| 266.257
| 4
| 3
| 2
| 126.65
| -1.95
|
Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O
|
1,3-Benzenediol
| -1.59
| 1
| 110.112
| 2
| 1
| 0
| 40.46
| 0.81
|
Oc1cccc(O)c1
|
1-Hexanol
| -1.397
| 1
| 102.177
| 1
| 0
| 4
| 20.23
| -1.24
|
CCCCCCO
|
1-Chloropentane
| -2.294
| 1
| 106.596
| 0
| 0
| 3
| 0
| -2.73
|
CCCCCCl
|
1,3-Butadiene
| -1.376
| 1
| 54.092
| 0
| 0
| 1
| 0
| -1.87
|
C=CC=C
|
Propyl acetate
| -1.125
| 1
| 102.133
| 0
| 0
| 2
| 26.3
| -0.72
|
CCCOC(=O)C
|
5,6,7,8-tetrahydro-2-naphthol
| -3.086
| 1
| 148.205
| 1
| 2
| 0
| 20.23
| -1.99
|
Oc2ccc1CCCCc1c2
|
chloroacetamide
| -0.106
| 1
| 93.513
| 1
| 0
| 1
| 43.09
| -0.02
|
NC(=O)CCl
|
Iodofenphos
| -6.148
| 1
| 413
| 0
| 1
| 4
| 27.69
| -6.62
|
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
|
4-Chlorotoluene
| -3.297
| 1
| 126.586
| 0
| 1
| 0
| 0
| -3.08
|
Cc1ccc(Cl)cc1
|
Metribuzin
| -2.324
| 1
| 214.294
| 1
| 1
| 1
| 73.8
| -2.253
|
CSc1nnc(c(=O)n1N)C(C)(C)C
|
Tricresyl phosphate
| -6.39
| 1
| 368.369
| 0
| 3
| 6
| 44.76
| -6.01
|
Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1
|
Caproaldehyde
| -1.457
| 1
| 100.161
| 0
| 0
| 4
| 17.07
| -1.3
|
CCCCCC=O
|
Butamben
| -3.039
| 1
| 193.246
| 1
| 1
| 4
| 52.32
| -3.082
|
CCCCOC(=O)c1ccc(N)cc1
|
RTI 3
| -3.049
| 1
| 255.277
| 1
| 3
| 0
| 68.45
| -3.043
|
O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23
|
Nerol
| -2.603
| 1
| 154.253
| 1
| 0
| 4
| 20.23
| -2.46
|
CC(C)=CCC/C(C)=C\CO
|
2,4'-PCB
| -5.142
| 1
| 223.102
| 0
| 2
| 1
| 0
| -5.28
|
Clc1ccc(cc1)c2ccccc2Cl
|
3-Octanoyloxymethylphenytoin
| -4.84
| 1
| 408.498
| 1
| 3
| 10
| 75.71
| -6.523
|
O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
Nitroethane
| -0.462
| 1
| 75.067
| 0
| 0
| 1
| 43.14
| -0.22
|
CCN(=O)=O
|
Ethalfluralin
| -5.063
| 1
| 333.266
| 0
| 1
| 6
| 89.52
| -6.124
|
CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O
|
1,2,3,4-Tetrachlorobenzene
| -4.546
| 1
| 215.894
| 0
| 1
| 0
| 0
| -4.57
|
Clc1ccc(Cl)c(Cl)c1Cl
|
Meprobamate
| -1.376
| 1
| 218.253
| 2
| 0
| 6
| 104.64
| -1.807
|
CCCC(C)(COC(N)=O)COC(N)=O
|
pregnenolone
| -4.342
| 1
| 316.485
| 1
| 4
| 1
| 37.3
| -4.65
|
CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C
|
Iodomethane
| -1.646
| 1
| 141.939
| 0
| 0
| 0
| 0
| -1
|
CI
|
cycloheximide
| -1.532
| 1
| 281.352
| 2
| 2
| 3
| 83.47
| -1.13
|
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
|
3-Heptanoyloxymethylphenytoin
| -4.496
| 1
| 394.471
| 1
| 3
| 9
| 75.71
| -6.301
|
O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
isophorone
| -2.015
| 1
| 138.21
| 0
| 1
| 0
| 17.07
| -1.06
|
CC1=CC(=O)CC(C)(C)C1
|
Butabarbital
| -1.958
| 1
| 212.249
| 2
| 1
| 3
| 75.27
| -2.39
|
O=C1NC(=O)NC(=O)C1(CC)C(C)CC
|
5-Nonanone
| -2.329
| 1
| 142.242
| 0
| 0
| 6
| 17.07
| -2.58
|
CCCCC(=O)CCCC
|
Glutethimide
| -2.591
| 1
| 217.268
| 1
| 2
| 2
| 46.17
| -2.337
|
CCC1(CCC(=O)NC1=O)c2ccccc2
|
3-Methylpentane
| -2.6
| 1
| 86.178
| 0
| 0
| 2
| 0
| -3.68
|
CCC(C)CC
|
Etofenprox
| -6.896
| 1
| 376.496
| 0
| 3
| 9
| 27.69
| -8.6
|
CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3
|
Methaqualone
| -3.881
| 1
| 250.301
| 0
| 3
| 1
| 34.89
| -2.925
|
Cc1ccccc1n3c(C)nc2ccccc2c3=O
|
Chloroacetonitrile
| -0.448
| 1
| 75.498
| 0
| 0
| 0
| 23.79
| -0.092
|
ClCC#N
|
Trichloronate
| -5.225
| 1
| 333.604
| 0
| 1
| 5
| 18.46
| -5.752
|
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
|
Ethisterone
| -3.858
| 1
| 312.453
| 1
| 4
| 0
| 37.3
| -5.66
|
CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C
|
Pyridazine
| -0.619
| 2
| 80.09
| 0
| 1
| 0
| 25.78
| 1.1
|
c1ccnnc1
|
1,2,3,5-Tetrachlorobenzene
| -4.621
| 1
| 215.894
| 0
| 1
| 0
| 0
| -4.63
|
Clc1cc(Cl)c(Cl)c(Cl)c1
|
Diosgenin
| -5.681
| 1
| 414.63
| 1
| 6
| 0
| 38.69
| -7.32
|
C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21
|
o-Aminophenol
| -1.465
| 1
| 109.128
| 2
| 1
| 0
| 46.25
| -0.72
|
Nc1ccccc1O
|
Ethyl nonanoate
| -3.316
| 1
| 186.295
| 0
| 0
| 8
| 26.3
| -3.8
|
CCCCCCCCC(=O)OCC
|
metalaxyl
| -2.87
| 1
| 279.336
| 0
| 1
| 5
| 55.84
| -1.601
|
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
|
Propoxur
| -2.409
| 1
| 209.245
| 1
| 1
| 3
| 47.56
| -2.05
|
CNC(=O)Oc1ccccc1OC(C)C
|
2-Chlorobutane
| -1.94
| 1
| 92.569
| 0
| 0
| 1
| 0
| -1.96
|
CCC(C)Cl
|
2-Napthol
| -3.08
| 1
| 144.173
| 1
| 2
| 0
| 20.23
| -2.28
|
Oc1ccc2ccccc2c1
|
Oxadiazon
| -5.265
| 1
| 345.226
| 0
| 2
| 3
| 57.26
| -5.696
|
CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C
|
1-Hexyne
| -1.801
| 1
| 82.146
| 0
| 0
| 2
| 0
| -2.36
|
CCCCC#C
|
1-Nonyne
| -2.864
| 1
| 124.227
| 0
| 0
| 5
| 0
| -4.24
|
CCCCCCCC#C
|
2-Chlorotoluene
| -3.297
| 1
| 126.586
| 0
| 1
| 0
| 0
| -3.52
|
Cc1ccccc1Cl
|
Diisopropyl ether
| -1.281
| 1
| 102.177
| 0
| 0
| 2
| 9.23
| -1.1
|
CC(C)OC(C)C
|
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