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
|
|---|---|---|---|---|---|---|---|---|---|
Oc1ccncc1
|
4-hydroxypyridine
| -1.655
| 1
| 95.101
| 1
| 1
| 0
| 33.12
| 1.02
|
Cl\C=C/Cl
|
cis 1,2-Dichloroethylene
| -1.561
| 1
| 96.944
| 0
| 0
| 0
| 0
| -1.3
|
CC1CCCC1
|
Methylcyclopentane
| -2.452
| 1
| 84.162
| 0
| 1
| 0
| 0
| -3.3
|
CC(C)CC(C)O
|
4-Methyl-2-pentanol
| -1.308
| 1
| 102.177
| 1
| 0
| 2
| 20.23
| -0.8
|
O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23
|
RTI 11
| -3.125
| 1
| 254.289
| 1
| 3
| 0
| 55.56
| -3.928
|
CC(C)(C)CO
|
2,2-Dimethylpropanol
| -1.011
| 1
| 88.15
| 1
| 0
| 0
| 20.23
| -0.4
|
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
|
Triadimefon
| -4.132
| 1
| 293.754
| 0
| 2
| 4
| 57.01
| -3.61
|
Cc1cc(no1)C(=O)NNCc2ccccc2
|
Isocarboxazid
| -2.251
| 1
| 231.255
| 2
| 2
| 4
| 67.16
| -2.461
|
CC=C
|
Propylene
| -1.235
| 1
| 42.081
| 0
| 0
| 0
| 0
| -1.08
|
Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
|
Dichlorophen
| -4.924
| 1
| 269.127
| 2
| 2
| 2
| 40.46
| -3.953
|
CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2
|
Desmedipham
| -4.182
| 1
| 300.314
| 2
| 2
| 4
| 76.66
| -4.632
|
O=C1c2ccccc2C(=O)c3ccccc13
|
Anthraquinone
| -3.34
| 1
| 208.216
| 0
| 3
| 0
| 34.14
| -5.19
|
CCCCCCC(C)O
|
2-Octanol
| -2.033
| 1
| 130.231
| 1
| 0
| 5
| 20.23
| -2.09
|
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
|
Oxycarboxin
| -2.169
| 1
| 267.306
| 1
| 2
| 2
| 72.47
| -2.281
|
CCCCc1ccccc1
|
Butylbenzene
| -3.585
| 1
| 134.222
| 0
| 1
| 3
| 0
| -4.06
|
O=C1NC(=O)C(=O)N1
|
parabanic acid
| 1.091
| 1
| 114.06
| 2
| 1
| 0
| 75.27
| -0.4
|
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
|
Abate
| -6.678
| 1
| 466.479
| 0
| 2
| 10
| 55.38
| -6.237
|
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
|
Chlorthalidone
| -2.564
| 1
| 338.772
| 3
| 3
| 2
| 109.49
| -3.451
|
CC(C)COC(=O)C
|
Isobutyl acetate
| -1.463
| 1
| 116.16
| 0
| 0
| 2
| 26.3
| -1.21
|
CC(C)C(C)(C)C
|
2,2,3-Trimethylbutane
| -2.922
| 1
| 100.205
| 0
| 0
| 0
| 0
| -4.36
|
Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl
|
2,3,3',4,4'6-PCB
| -7.746
| 1
| 395.327
| 0
| 2
| 1
| 0
| -7.66
|
N#Cc1ccccc1C#N
|
Phthalonitrile
| -1.717
| 1
| 128.134
| 0
| 1
| 0
| 47.58
| -2.38
|
Cc1cccc(c1)N(=O)=O
|
m-Nitrotoluene
| -2.64
| 1
| 137.138
| 0
| 1
| 1
| 43.14
| -2.44
|
FC(F)(F)C(Cl)Br
|
halothane
| -2.608
| 1
| 197.381
| 0
| 0
| 0
| 0
| -1.71
|
CNC(=O)ON=C(SC)C(=O)N(C)C
|
Oxamyl
| -0.908
| 1
| 219.266
| 1
| 0
| 1
| 71
| 0.106
|
CCSCCSP(=S)(OC)OC
|
Thiometon
| -3.323
| 1
| 246.359
| 0
| 0
| 7
| 18.46
| -3.091
|
CCC(C)C
|
2-Methylbutane
| -2.245
| 1
| 72.151
| 0
| 0
| 1
| 0
| -3.18
|
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
|
Stirofos
| -4.32
| 1
| 365.964
| 0
| 1
| 5
| 44.76
| -4.522
|
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