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
|
|---|---|---|---|---|---|---|---|---|---|
Dapsone
| -2.464
| 1
| 248.307
| 2
| 2
| 2
| 86.18
| -3.094
|
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
|
Methyl hydrazine
| 0.543
| 1
| 46.073
| 2
| 0
| 0
| 38.05
| 1.34
|
CNN
|
Propyne
| -0.672
| 1
| 40.065
| 0
| 0
| 0
| 0
| -0.41
|
CC#C
|
Phoxim
| -4.557
| 1
| 298.304
| 0
| 1
| 7
| 63.84
| -4.862
|
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
|
Propetamphos
| -2.826
| 1
| 281.314
| 1
| 0
| 7
| 56.79
| -3.408
|
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
|
Acrolein
| -0.184
| 1
| 56.064
| 0
| 0
| 1
| 17.07
| 0.57
|
C=CC=O
|
Hypoxanthine
| -0.656
| 1
| 136.114
| 2
| 2
| 0
| 74.43
| -2.296
|
O=c1[nH]cnc2nc[nH]c12
|
6-hydroxyquinoline
| -2.725
| 1
| 145.161
| 1
| 2
| 0
| 33.12
| -2.16
|
Oc2ccc1ncccc1c2
|
Fluorobenzene
| -2.514
| 1
| 96.104
| 0
| 1
| 0
| 0
| -1.8
|
Fc1ccccc1
|
1-Chloropropane
| -1.585
| 1
| 78.542
| 0
| 0
| 1
| 0
| -1.47
|
CCCCl
|
Ethyl acetate
| -0.77
| 1
| 88.106
| 0
| 0
| 1
| 26.3
| -0.04
|
CCOC(=O)C
|
2,2-Dimethylpentane
| -2.938
| 1
| 100.205
| 0
| 0
| 1
| 0
| -4.36
|
CCCC(C)(C)C
|
Pentamethylbenzene
| -3.993
| 1
| 148.249
| 0
| 1
| 0
| 0
| -4
|
Cc1cc(C)c(C)c(C)c1C
|
eucalyptol
| -2.579
| 1
| 154.253
| 0
| 3
| 0
| 9.23
| -1.64
|
CC12CCC(CC1)C(C)(C)O2
|
dibutyl sebacate
| -4.726
| 1
| 314.466
| 0
| 0
| 15
| 52.6
| -3.896
|
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
|
4,4'-PCB
| -5.299
| 1
| 223.102
| 0
| 2
| 1
| 0
| -6.56
|
Clc1ccc(cc1)c2ccc(Cl)cc2
|
2,3-Dimethylpyridine
| -2.067
| 1
| 107.156
| 0
| 1
| 0
| 12.89
| 0.38
|
Cc1cccnc1C
|
Carvone
| -2.042
| 1
| 150.221
| 0
| 1
| 1
| 17.07
| -2.06
|
CC(=C)C1CC=C(C)C(=O)C1
|
Carbophenthion
| -5.828
| 1
| 342.875
| 0
| 1
| 8
| 18.46
| -5.736
|
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
|
Etoposide (148-167,25mg/ml)
| -3.292
| 1
| 588.562
| 3
| 7
| 5
| 160.83
| -3.571
|
COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67
|
Perylene
| -6.007
| 2
| 252.316
| 0
| 5
| 0
| 0
| -8.804
|
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
|
2,4-Dinitrotoluene
| -2.604
| 1
| 182.135
| 0
| 1
| 2
| 86.28
| -2.82
|
Cc1ccc(cc1N(=O)=O)N(=O)=O
|
2-bromonaphthalene
| -4.434
| 1
| 207.07
| 0
| 2
| 0
| 0
| -4.4
|
c1c(Br)ccc2ccccc12
|
Formetanate
| -1.846
| 1
| 221.26
| 1
| 1
| 3
| 53.93
| -2.34
|
CNC(=O)Oc1cccc(N=CN(C)C)c1
|
6-methoxypteridine
| -1.589
| 1
| 162.152
| 0
| 2
| 1
| 60.79
| -1.139
|
COc2cnc1ncncc1n2
|
nevirapine
| -3.397
| 1
| 266.304
| 1
| 4
| 1
| 58.12
| -3.19
|
Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34
|
Isazofos
| -3.76
| 1
| 313.747
| 0
| 1
| 7
| 58.4
| -3.658
|
CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
|
2-Methyl-1,3-Butadiene
| -1.714
| 1
| 68.119
| 0
| 0
| 1
| 0
| -2.03
|
CC(=C)C=C
|
linalool
| -2.399
| 1
| 154.253
| 1
| 0
| 4
| 20.23
| -1.99
|
CC(C)=CCCC(O)(C)C=C
|
Fenthion
| -4.265
| 1
| 278.335
| 0
| 1
| 5
| 27.69
| -4.57
|
COP(=S)(OC)Oc1ccc(SC)c(C)c1
|
Cyclohexanol
| -1.261
| 1
| 100.161
| 1
| 1
| 0
| 20.23
| -0.44
|
OC1CCCCC1
|
5-Allyl-5-methylbarbital
| -1.013
| 1
| 182.179
| 2
| 1
| 2
| 75.27
| -1.16
|
O=C1NC(=O)NC(=O)C1(C)CC=C
|
Epiandrosterone
| -3.882
| 1
| 290.447
| 1
| 4
| 0
| 37.3
| -4.16
|
CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O
|
mannitol
| 0.647
| 1
| 182.172
| 6
| 0
| 5
| 121.38
| 0.06
|
OCC(O)C(O)C(O)C(O)CO
|
4-Methylbiphenyl
| -4.424
| 1
| 168.239
| 0
| 2
| 1
| 0
| -4.62
|
Cc1ccc(cc1)c2ccccc2
|
Atrazine
| -3.069
| 1
| 215.688
| 2
| 1
| 4
| 62.73
| -3.85
|
CCNc1nc(Cl)nc(NC(C)C)n1
|
Phenylthiourea
| -1.701
| 1
| 152.222
| 2
| 1
| 1
| 38.05
| -1.77
|
NC(=S)Nc1ccccc1
|
4-Heptanone
| -1.62
| 1
| 114.188
| 0
| 0
| 4
| 17.07
| -1.3
|
CCCC(=O)CCC
|
3,3-Dimethyl-2-butanone
| -1.25
| 1
| 100.161
| 0
| 0
| 0
| 17.07
| -0.72
|
CC(=O)C(C)(C)C
|
4-Chlorophenol
| -2.761
| 1
| 128.558
| 1
| 1
| 0
| 20.23
| -0.7
|
Oc1ccc(Cl)cc1
|
Cyclohexanone
| -0.996
| 1
| 98.145
| 0
| 1
| 0
| 17.07
| -0.6
|
O=C1CCCCC1
|
m-Methylaniline
| -1.954
| 1
| 107.156
| 1
| 1
| 0
| 26.02
| -0.85
|
Cc1cccc(N)c1
|
Trichloroacetonitrile
| -2.019
| 1
| 144.388
| 0
| 0
| 0
| 23.79
| -2.168
|
ClC(Cl)(Cl)C#N
|
norflurazon
| -4.029
| 1
| 303.671
| 1
| 2
| 2
| 46.92
| -4.046
|
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl
|
2-Decanone
| -2.617
| 1
| 156.269
| 0
| 0
| 7
| 17.07
| -3.3
|
CCCCCCCCC(=O)C
|
Ipazine
| -3.497
| 1
| 243.742
| 1
| 1
| 5
| 53.94
| -3.785
|
CCN(CC)c1nc(Cl)nc(NC(C)C)n1
|
Benzocaine
| -2.383
| 1
| 165.192
| 1
| 1
| 2
| 52.32
| -2.616
|
CCOC(=O)c1ccc(N)cc1
|
1,2,4-Trichlorobenzene
| -4.083
| 1
| 181.449
| 0
| 1
| 0
| 0
| -3.59
|
Clc1ccc(Cl)c(Cl)c1
|
Triazolam
| -3.948
| 1
| 343.217
| 0
| 4
| 1
| 43.07
| -4.09
|
Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34
|
1,2-Benzenediol
| -1.635
| 1
| 110.112
| 2
| 1
| 0
| 40.46
| 0.62
|
Oc1ccccc1O
|
Reverse Transcriptase inhibitor 1
| -2.794
| 1
| 254.293
| 0
| 3
| 1
| 49.33
| -2.62
|
CCN2c1ncccc1N(C)C(=O)c3cccnc23
|
Dimethyl sulfide
| -0.758
| 1
| 62.137
| 0
| 0
| 0
| 0
| -0.45
|
CSC
|
2-Bromotoluene
| -3.667
| 1
| 171.037
| 0
| 1
| 0
| 0
| -2.23
|
Cc1ccccc1Br
|
O-Ethyl carbamate
| -0.218
| 1
| 89.094
| 1
| 0
| 1
| 52.32
| 0.85
|
CCOC(=O)N
|
megestrol acetate
| -4.417
| 1
| 384.516
| 0
| 4
| 2
| 60.44
| -5.35
|
CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O
|
2,4-Dimethyl-3-pentanol
| -1.647
| 1
| 116.204
| 1
| 0
| 2
| 20.23
| -1.22
|
CC(C)C(O)C(C)C
|
Napthalene
| -3.468
| 2
| 128.174
| 0
| 2
| 0
| 0
| -3.6
|
c1ccc2ccccc2c1
|
N-Ethylaniline
| -2.389
| 1
| 121.183
| 1
| 1
| 2
| 12.03
| -1.7
|
CCNc1ccccc1
|
Phenytoin
| -3.057
| 1
| 252.273
| 2
| 3
| 2
| 58.2
| -4.097
|
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
|
7,12-Dimethylbenz(a)anthracene
| -6.297
| 1
| 256.348
| 0
| 4
| 0
| 0
| -7.02
|
Cc1c2ccccc2c(C)c3ccc4ccccc4c13
|
Dialifor
| -5.026
| 1
| 393.854
| 0
| 2
| 8
| 55.84
| -6.34
|
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
|
Methoxychlor
| -5.538
| 1
| 345.653
| 0
| 2
| 4
| 18.46
| -6.89
|
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
|
TEFLUBENZURON
| -5.462
| 1
| 381.112
| 2
| 2
| 2
| 58.2
| -7.28
|
Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F
|
3-Pentanoyloxymethylphenytoin
| -3.81
| 1
| 366.417
| 1
| 3
| 7
| 75.71
| -4.678
|
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
Monuron
| -2.671
| 1
| 198.653
| 1
| 1
| 1
| 32.34
| -2.89
|
CN(C)C(=O)Nc1ccc(Cl)cc1
|
Flutriafol
| -3.569
| 1
| 301.296
| 1
| 3
| 4
| 50.94
| -3.37
|
OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F
|
triamcinolone diacetate
| -3.876
| 1
| 478.513
| 2
| 4
| 4
| 127.2
| -4.13
|
CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O
|
1-Bromobutane
| -2.303
| 1
| 137.02
| 0
| 0
| 2
| 0
| -2.37
|
CCCCBr
|
1,2,4,5-Tetrabromobenzene
| -6.001
| 1
| 393.698
| 0
| 1
| 0
| 0
| -6.98
|
Brc1cc(Br)c(Br)cc1Br
|
4-Methyl-2-pentanone
| -1.184
| 1
| 100.161
| 0
| 0
| 2
| 17.07
| -0.74
|
CC(C)CC(=O)C
|
cycloate
| -3.35
| 1
| 215.362
| 0
| 1
| 3
| 20.31
| -3.4
|
CCSC(=O)N(CC)C1CCCCC1
|
4-Chloroanisole
| -3.057
| 1
| 142.585
| 0
| 1
| 1
| 9.23
| -2.78
|
COc1ccc(Cl)cc1
|
Deltamethrin
| -7.44
| 1
| 505.206
| 0
| 3
| 6
| 59.32
| -8.402
|
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
|
Talbutal
| -2.06
| 1
| 224.26
| 2
| 1
| 4
| 75.27
| -2.016
|
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
|
Fenitrothion
| -3.845
| 1
| 277.238
| 0
| 1
| 5
| 70.83
| -4.04
|
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
|
1-Iodonapthalene
| -4.889
| 1
| 254.07
| 0
| 2
| 0
| 0
| -4.55
|
Ic1cccc2ccccc12
|
Sorbitol
| 0.647
| 1
| 182.172
| 6
| 0
| 5
| 121.38
| 1.09
|
OCC(O)C(O)C(O)C(O)CO
|
Ethanethiol
| -0.968
| 1
| 62.137
| 1
| 0
| 0
| 0
| -0.6
|
CCS
|
1,1,2-Trichloroethane
| -1.961
| 1
| 133.405
| 0
| 0
| 1
| 0
| -1.48
|
ClCC(Cl)Cl
|
Pyrolan
| -3.141
| 1
| 245.282
| 0
| 2
| 2
| 47.36
| -2.09
|
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
|
o-Hydroxybenzamide
| -1.942
| 1
| 137.138
| 2
| 1
| 1
| 63.32
| -1.82
|
NC(=O)c1ccccc1O
|
o-Nitrotoluene
| -2.589
| 1
| 137.138
| 0
| 1
| 1
| 43.14
| -2.33
|
Cc1ccccc1N(=O)=O
|
5,5-Diisopropylbarbital
| -1.942
| 1
| 212.249
| 2
| 1
| 2
| 75.27
| -2.766
|
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C
|
2-Ethyltoluene
| -3.296
| 1
| 120.195
| 0
| 1
| 1
| 0
| -3.21
|
CCc1ccccc1C
|
1-Chloroheptane
| -3.003
| 1
| 134.65
| 0
| 0
| 5
| 0
| -4
|
CCCCCCCCl
|
Barbital
| -1.265
| 1
| 184.195
| 2
| 1
| 2
| 75.27
| -2.4
|
O=C1NC(=O)NC(=O)C1(CC)CC
|
Bibenzyl
| -4.301
| 2
| 182.266
| 0
| 2
| 3
| 0
| -4.62
|
C(Cc1ccccc1)c2ccccc2
|
1,1,2,2-Tetrachloroethane
| -2.549
| 1
| 167.85
| 0
| 0
| 1
| 0
| -1.74
|
ClC(Cl)C(Cl)Cl
|
RTI 23
| -4.228
| 1
| 283.331
| 1
| 3
| 2
| 54.46
| -5.153
|
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23
|
2-Methylphenanthrene
| -4.87
| 1
| 192.261
| 0
| 3
| 0
| 0
| -5.84
|
Cc1ccc2c(ccc3ccccc32)c1
|
dibutylphthalate
| -4.378
| 1
| 278.348
| 0
| 1
| 8
| 52.6
| -4.4
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
|
tetrachloroguaiacol
| -4.299
| 1
| 261.919
| 1
| 1
| 1
| 29.46
| -4.02
|
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
|
Dimecron
| -2.426
| 1
| 299.691
| 0
| 0
| 8
| 65.07
| 0.523
|
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
|
Equilin
| -3.555
| 1
| 268.356
| 1
| 4
| 0
| 37.3
| -5.282
|
CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O
|
Chlorimuron-ethyl (ph 7)
| -3.719
| 1
| 414.827
| 1
| 2
| 8
| 127.79
| -4.576
|
CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2
|
p-Nitroanisole
| -2.522
| 1
| 153.137
| 0
| 1
| 2
| 52.37
| -2.41
|
COc1ccc(cc1)N(=O)=O
|
1-Chlorohexane
| -2.648
| 1
| 120.623
| 0
| 0
| 4
| 0
| -3.12
|
CCCCCCCl
|
2,2',3,3',4,4',5,5'-PCB
| -8.468
| 1
| 429.772
| 0
| 2
| 1
| 0
| -9.16
|
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
|
Raffinose
| 0.496
| 1
| 504.438
| 11
| 3
| 8
| 268.68
| -0.41
|
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
|
hexacosane
| -9.702
| 1
| 366.718
| 0
| 0
| 23
| 0
| -8.334
|
CCCCCCCCCCCCCCCCCCCCCCCCCC
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.