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
|
|---|---|---|---|---|---|---|---|---|---|
CC
|
Ethane
| -1.132
| 1
| 30.07
| 0
| 0
| 0
| 0
| -1.36
|
Clc1ccccc1Cl
|
1,2-Dichlorobenzene
| -3.482
| 1
| 147.004
| 0
| 1
| 0
| 0
| -3.05
|
Sc2nc1ccccc1s2
|
mercaptobenzothiazole
| -3.411
| 1
| 167.258
| 1
| 2
| 0
| 12.89
| -3.18
|
Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
|
2,2',3,3',4,4',5,5',6,6'-PCB
| -9.589
| 1
| 498.662
| 0
| 2
| 1
| 0
| -11.6
|
COc2c1occc1cc3ccc(=O)oc23
|
Methoxsalen
| -3.25
| 1
| 216.192
| 0
| 3
| 1
| 52.58
| -3.664
|
CC(=O)N
|
Acetamide
| 0.494
| 1
| 59.068
| 1
| 0
| 0
| 43.09
| 1.58
|
Cc1cccc2ccccc12
|
1-Methylnaphthalene
| -3.802
| 1
| 142.201
| 0
| 2
| 0
| 0
| -3.7
|
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
|
Napropamide
| -4.088
| 1
| 271.36
| 0
| 2
| 5
| 29.54
| -3.57
|
CC(O)C(C)(C)C
|
3,3-Dimethyl-2-butanol
| -1.292
| 1
| 102.177
| 1
| 0
| 0
| 20.23
| -0.62
|
CCCC(=O)OCC
|
Methyl pentanoate
| -1.545
| 1
| 116.16
| 0
| 0
| 3
| 26.3
| -1.36
|
CC2=CC(=O)c1ccccc1C2=O
|
Menadione
| -2.667
| 1
| 172.183
| 0
| 2
| 0
| 34.14
| -3.03
|
c1ccc2c(c1)ccc3ccccc32
|
Phenanthrene
| -4.518
| 2
| 178.234
| 0
| 3
| 0
| 0
| -5.26
|
Cc1ccnc(C)c1
|
2,4-Dimethylpyridine
| -2.098
| 1
| 107.156
| 0
| 1
| 0
| 12.89
| 0.38
|
CCCCCCCCCO
|
1-Nonanol
| -2.46
| 1
| 144.258
| 1
| 0
| 7
| 20.23
| -3.01
|
BrCBr
|
Dibromomethane
| -1.883
| 1
| 173.835
| 0
| 0
| 0
| 0
| -1.17
|
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
|
Dexamethasone
| -3.4
| 1
| 392.467
| 3
| 4
| 2
| 94.83
| -3.59
|
Cc1ccc2cc(C)ccc2c1
|
2,6-Dimethylnaphthalene
| -4.147
| 1
| 156.228
| 0
| 2
| 0
| 0
| -4.89
|
CCSC(=O)N(CC(C)C)CC(C)C
|
Butylate
| -3.453
| 1
| 217.378
| 0
| 0
| 5
| 20.31
| -3.68
|
O=N(=O)OCC(CON(=O)=O)ON(=O)=O
|
nitroglycerin
| -2.029
| 1
| 227.085
| 0
| 0
| 8
| 157.11
| -2.22
|
Nc1cccc(c1)N(=O)=O
|
m-Nitroaniline
| -1.936
| 1
| 138.126
| 1
| 1
| 1
| 69.16
| -2.19
|
CCCCCl
|
1-Chlorobutane
| -1.94
| 1
| 92.569
| 0
| 0
| 2
| 0
| -2.03
|
ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl
|
triforine
| -3.715
| 1
| 430.934
| 2
| 1
| 6
| 64.68
| -4.19
|
Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
|
Fluridone
| -4.249
| 1
| 329.321
| 0
| 3
| 2
| 22
| -4.445
|
Nc3cc2c1ccccc1ccc2c4ccccc34
|
6-aminochrysene
| -4.849
| 1
| 243.309
| 1
| 4
| 0
| 26.02
| -6.2
|
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
|
Estrone
| -3.872
| 1
| 270.372
| 1
| 4
| 0
| 37.3
| -3.955
|
CCN2c1ccccc1N(C)C(=S)c3cccnc23
|
RTI 17
| -4.227
| 1
| 269.373
| 0
| 3
| 1
| 19.37
| -4.706
|
CC1CO1
|
1,2-Propylene oxide
| -0.358
| 1
| 58.08
| 0
| 1
| 0
| 12.53
| -0.59
|
O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O
|
Nitrazepam
| -3.473
| 1
| 281.271
| 1
| 3
| 2
| 84.6
| -3.796
|
CCNC(=S)NCC
|
1,3-diethylthiourea
| -1.028
| 1
| 132.232
| 2
| 0
| 2
| 24.06
| -1.46
|
Oc1cc(Cl)cc(Cl)c1Cl
|
2,3,5-Trichlorophenol
| -3.78
| 1
| 197.448
| 1
| 1
| 0
| 20.23
| -2.67
|
CCCCC(=O)OC
|
Propyl propanoate
| -1.545
| 1
| 116.16
| 0
| 0
| 3
| 26.3
| -1.34
|
Nc1ccccc1
|
Aniline
| -1.632
| 1
| 93.129
| 1
| 1
| 0
| 26.02
| -0.41
|
Cc1cccc2c(C)cccc12
|
1,5-Dimethlnapthalene
| -4.147
| 1
| 156.228
| 0
| 2
| 0
| 0
| -4.679
|
NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl
|
hydrochlorothiazide
| -1.72
| 1
| 297.745
| 3
| 2
| 1
| 118.36
| -2.63
|
C1=Cc2cccc3cccc1c23
|
Acenapthylene
| -3.682
| 2
| 152.196
| 0
| 3
| 0
| 0
| -3.96
|
CCCCCOC(=O)CC
|
Ethyl butyrate
| -2.254
| 1
| 144.214
| 0
| 0
| 5
| 26.3
| -1.28
|
CCNc1nc(NC(C)C)nc(OC)n1
|
Atratone
| -3.185
| 1
| 211.269
| 2
| 1
| 5
| 71.96
| -2.084
|
c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
|
Benzo(a)pyrene
| -6.007
| 2
| 252.316
| 0
| 5
| 0
| 0
| -8.699
|
CCBr
|
Bromoethane
| -1.529
| 1
| 108.966
| 0
| 0
| 0
| 0
| -1.09
|
CCC#CCC
|
3-Hexyne
| -1.933
| 1
| 82.146
| 0
| 0
| 0
| 0
| -1.99
|
CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C
|
Digitoxin
| -6.114
| 1
| 764.95
| 5
| 8
| 7
| 182.83
| -5.293
|
CCC(=C)C
|
2-Methyl-1-Butene
| -1.994
| 1
| 70.135
| 0
| 0
| 1
| 0
| -2.73
|
Oc1cccc2cccnc12
|
8-quinolinol
| -2.725
| 1
| 145.161
| 1
| 2
| 0
| 33.12
| -2.42
|
C1CCc2ccccc2C1
|
1,2,3,4-Tetrahydronapthalene
| -3.447
| 2
| 132.206
| 0
| 2
| 0
| 0
| -4.37
|
Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
|
phenolphthalein
| -4.59
| 1
| 318.328
| 2
| 4
| 2
| 66.76
| -2.9
|
Brc1cc(Br)cc(Br)c1
|
1,3,5-Tribromobenzene
| -5.27
| 1
| 314.802
| 0
| 1
| 0
| 0
| -5.6
|
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
|
Ronnel
| -5.247
| 1
| 321.549
| 0
| 1
| 4
| 27.69
| -5.72
|
Cc1cc(=O)[nH]c(=S)[nH]1
|
methylthiouracil
| -0.547
| 1
| 142.183
| 2
| 1
| 0
| 48.65
| -2.436
|
COc1cc(CC=C)ccc1O
|
Eugenol
| -2.675
| 1
| 164.204
| 1
| 1
| 3
| 29.46
| -1.56
|
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C
|
5-Allyl-5-isopropylbarbital
| -1.706
| 1
| 210.233
| 2
| 1
| 3
| 75.27
| -1.708
|
c1cc2ccc3cccc4ccc(c1)c2c34
|
Pyrene
| -4.957
| 2
| 202.256
| 0
| 4
| 0
| 0
| -6.176
|
CCOC(C)OCC
|
1,1-Diethoxyethane
| -0.899
| 1
| 118.176
| 0
| 0
| 4
| 18.46
| -0.43
|
CC1(C)CON(Cc2ccccc2Cl)C1=O
|
Clomazone
| -3.077
| 1
| 239.702
| 0
| 2
| 2
| 29.54
| -2.338
|
CCCCOCCO
|
2-Butoxyethanol
| -0.775
| 1
| 118.176
| 1
| 0
| 5
| 29.46
| -0.42
|
Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl
|
Quintozene
| -5.098
| 1
| 295.336
| 0
| 1
| 1
| 43.14
| -5.82
|
CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O
|
Androsterone
| -3.882
| 1
| 290.447
| 1
| 4
| 0
| 37.3
| -4.402
|
FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O
|
Flurochloridone
| -4.749
| 1
| 312.118
| 0
| 2
| 2
| 20.31
| -4.047
|
c1ccc2ncccc2c1
|
Quinoline
| -2.663
| 2
| 129.162
| 0
| 2
| 0
| 12.89
| -1.3
|
COC(=O)c1cc(O)c(O)c(O)c1
|
methyl gallate
| -1.913
| 1
| 184.147
| 3
| 1
| 1
| 86.99
| -1.24
|
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
|
fluconazole
| -2.418
| 1
| 306.276
| 1
| 3
| 5
| 81.65
| -1.8
|
Clc2ccc1oc(=O)[nH]c1c2
|
Chlorzoxazone
| -2.679
| 1
| 169.567
| 1
| 2
| 0
| 46
| -2.831
|
Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl
|
2,2',3,4,4',5',6-PCB
| -7.898
| 1
| 395.327
| 0
| 2
| 1
| 0
| -7.92
|
O=C1NC(=O)C(=O)C(=O)N1
|
alloxan
| 0.436
| 1
| 142.07
| 2
| 1
| 0
| 92.34
| -1.25
|
ClCCCCl
|
1,3-Dichloropropane
| -1.618
| 1
| 112.987
| 0
| 0
| 2
| 0
| -1.62
|
Fc1cccc(Br)c1
|
m-Fluorobromobenzene
| -3.467
| 1
| 175
| 0
| 1
| 0
| 0
| -2.67
|
Clc1ccc(Br)cc1
|
p-Chlorobromobenzene
| -3.928
| 1
| 191.455
| 0
| 1
| 0
| 0
| -3.63
|
CC(C)C(C)C
|
2,3-Dimethylbutane
| -2.584
| 1
| 86.178
| 0
| 0
| 1
| 0
| -3.65
|
CCC=C
|
1-Butene
| -1.655
| 1
| 56.108
| 0
| 0
| 1
| 0
| -1.94
|
Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl
|
2,2',3,4,5,5'-PCB
| -7.343
| 1
| 360.882
| 0
| 2
| 1
| 0
| -7.68
|
Nc1cc[nH]c(=O)n1
|
cytosine
| 0.051
| 1
| 111.104
| 2
| 1
| 0
| 71.77
| -1.155
|
FC(F)(Cl)C(F)(Cl)Cl
|
1,1,2-Trichlorotrifluoroethane
| -3.077
| 1
| 187.375
| 0
| 0
| 1
| 0
| -3.04
|
CCC#N
|
Propionitrile
| -0.269
| 1
| 55.08
| 0
| 0
| 0
| 23.79
| 0.28
|
ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl
|
O,P'-DDD
| -6.008
| 1
| 320.046
| 0
| 2
| 3
| 0
| -6.51
|
COc1ccccc1N(=O)=O
|
o-Nitroanisole
| -2.346
| 1
| 153.137
| 0
| 1
| 2
| 52.37
| -1.96
|
CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O
|
Prasterone
| -3.564
| 1
| 288.431
| 1
| 4
| 0
| 37.3
| -4.12
|
CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3
|
Procymidone
| -3.464
| 1
| 284.142
| 0
| 3
| 1
| 37.38
| -4.8
|
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
|
Benzo[ghi]perylene
| -6.446
| 2
| 276.338
| 0
| 6
| 0
| 0
| -9.018
|
CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O
|
Dinoseb
| -3.715
| 1
| 240.215
| 1
| 1
| 4
| 106.51
| -3.38
|
c1c(OC)c(OC)C2C(=O)OCC2c1
|
meconin
| -0.825
| 1
| 196.202
| 0
| 2
| 2
| 44.76
| -1.899
|
OCC(O)CO
|
Glycerol
| 0.688
| 1
| 92.094
| 3
| 0
| 2
| 60.69
| 1.12
|
COc1ccccc1O
|
Guaiacol
| -1.941
| 1
| 124.139
| 1
| 1
| 1
| 29.46
| -1.96
|
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
|
chlorpyrifos
| -4.972
| 1
| 350.591
| 0
| 1
| 6
| 40.58
| -5.67
|
Cc1c2ccccc2cc3ccccc13
|
9-Methylanthracene
| -4.87
| 1
| 192.261
| 0
| 3
| 0
| 0
| -5.89
|
Cc1cc(=O)n(c2ccccc2)n1C
|
Antipyrene
| -1.733
| 1
| 188.23
| 0
| 2
| 1
| 26.93
| 0.715
|
CCCCOC
|
Methyl butyl ether
| -1.072
| 1
| 88.15
| 0
| 0
| 3
| 9.23
| -0.99
|
Cc2cnc1cncnc1n2
|
7-methylpteridine
| -1.24
| 1
| 146.153
| 0
| 2
| 0
| 51.56
| -0.854
|
CCNc1nc(Cl)nc(NCC)n1
|
simazine
| -2.811
| 1
| 201.661
| 2
| 1
| 4
| 62.73
| -4.55
|
CN(C)C(=O)C
|
N,N-Dimethylacetamide
| 0.123
| 1
| 87.122
| 0
| 0
| 0
| 20.31
| 1.11
|
CSc1nc(nc(n1)N(C)C)N(C)C
|
Simetryn
| -2.689
| 1
| 213.31
| 0
| 1
| 3
| 45.15
| -2.676
|
C=C
|
Ethylene
| -0.815
| 1
| 28.054
| 0
| 0
| 0
| 0
| -0.4
|
CC(C)(C)CCO
|
3,3-Dimethyl-1-butanol
| -1.365
| 1
| 102.177
| 1
| 0
| 1
| 20.23
| -0.5
|
O=C1NC(=O)NC(=O)C1(CC)CC=C
|
5-Allyl-5-ethylbarbital
| -1.368
| 1
| 196.206
| 2
| 1
| 3
| 75.27
| -1.614
|
Oc1ccc(Cl)c(Cl)c1Cl
|
2,3,4-Trichlorophenol
| -3.705
| 1
| 197.448
| 1
| 1
| 0
| 20.23
| -2.67
|
COc1ccccc1
|
Anisole
| -2.368
| 1
| 108.14
| 0
| 1
| 1
| 9.23
| -1.85
|
c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C
|
chloropropylate
| -5.093
| 1
| 339.218
| 1
| 2
| 4
| 46.53
| -4.53
|
CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O
|
aldosterone
| -3.066
| 1
| 360.45
| 2
| 4
| 3
| 91.67
| -3.85
|
COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2
|
Difenoxuron
| -3.928
| 1
| 286.331
| 1
| 2
| 4
| 50.8
| -4.16
|
CCc1ccc(C)cc1
|
4-Ethyltoluene
| -3.328
| 1
| 120.195
| 0
| 1
| 1
| 0
| -3.11
|
CC(C)SC(C)C
|
Diisopropylsulfide
| -2.162
| 1
| 118.245
| 0
| 0
| 2
| 0
| -2.24
|
O=N(=O)c1cccc(c1)N(=O)=O
|
1,3-Dinitrobenzene
| -2.281
| 1
| 168.108
| 0
| 1
| 2
| 86.28
| -2.29
|
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