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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
|
|---|---|---|---|---|---|---|---|---|---|
OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O
|
Amigdalin
| -0.974 | 1 | 457.432 | 7 | 3 | 7 | 202.32 | -0.77 |
Cc1occc1C(=O)Nc2ccccc2
|
Fenfuram
| -2.885 | 1 | 201.225 | 1 | 2 | 2 | 42.24 | -3.3 |
CC(C)=CCCC(C)=CC(=O)
|
citral
| -2.579 | 1 | 152.237 | 0 | 0 | 4 | 17.07 | -2.06 |
c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43
|
Picene
| -6.618 | 2 | 278.354 | 0 | 5 | 0 | 0 | -7.87 |
c1ccsc1
|
Thiophene
| -2.232 | 2 | 84.143 | 0 | 1 | 0 | 0 | -1.33 |
c2ccc1scnc1c2
|
benzothiazole
| -2.733 | 2 | 135.191 | 0 | 2 | 0 | 12.89 | -1.5 |
Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl
|
2,2,4,6,6'-PCB
| -6.545 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.32 |
CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O
|
Estradiol
| -4.138 | 1 | 272.388 | 2 | 4 | 0 | 40.46 | -5.03 |
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl
|
Dieldrin
| -4.533 | 1 | 380.913 | 0 | 5 | 0 | 12.53 | -6.29 |
COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
|
Rotenone
| -5.246 | 1 | 394.423 | 0 | 5 | 3 | 63.22 | -4.42 |
O=C1CCCN1
|
2-pyrrolidone
| 0.243 | 1 | 85.106 | 1 | 1 | 0 | 29.1 | 1.07 |
Clc1ccc2ccccc2c1
|
2-Chloronapthalene
| -4.063 | 1 | 162.619 | 0 | 2 | 0 | 0 | -4.14 |
CCCC=C
|
1-Pentene
| -2.01 | 1 | 70.135 | 0 | 0 | 2 | 0 | -2.68 |
CCC1(C(=O)NCNC1=O)c2ccccc2
|
Primidone
| -1.897 | 1 | 218.256 | 2 | 2 | 2 | 58.2 | -2.64 |
CCCCCCCCCCCCCC
|
Tetradecane
| -5.45 | 1 | 198.394 | 0 | 0 | 11 | 0 | -7.96 |
CC(C)Cl
|
2-Chloropropane
| -1.585 | 1 | 78.542 | 0 | 0 | 0 | 0 | -1.41 |
CCC(C)CO
|
2-Methylbutanol
| -1.027 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.47 |
N#Cc1ccccc1
|
Benzonitrile
| -2.03 | 1 | 103.124 | 0 | 1 | 0 | 23.79 | -1 |
CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
|
Diazinon
| -3.989 | 1 | 304.352 | 0 | 1 | 7 | 53.47 | -3.64 |
CCCCCCCCCC(C)O
|
2-Undecanol
| -3.096 | 1 | 172.312 | 1 | 0 | 8 | 20.23 | -2.94 |
Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl
|
2,2',3,4,6-PCB
| -6.627 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.43 |
O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3
|
Lenacil
| -3.355 | 1 | 234.299 | 1 | 3 | 1 | 54.86 | -4.594 |
CCOP(=S)(OCC)SCSCC
|
Phorate
| -3.747 | 1 | 260.386 | 0 | 0 | 8 | 18.46 | -4.11 |
CCOc1ccc(NC(=O)C)cc1
|
Phenacetin
| -2.342 | 1 | 179.219 | 1 | 1 | 3 | 38.33 | -2.35 |
CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O
|
Dinitramine
| -4.479 | 1 | 322.243 | 1 | 1 | 5 | 115.54 | -5.47 |
CCCCCCCO
|
1-Heptanol
| -1.751 | 1 | 116.204 | 1 | 0 | 5 | 20.23 | -1.81 |
Cn1c(=O)n(C)c2nc[nH]c2c1=O
|
Theophylline
| -1.452 | 1 | 180.167 | 1 | 2 | 0 | 72.68 | -1.39 |
CCCCC1(CC)C(=O)NC(=O)NC1=O
|
Butethal
| -1.974 | 1 | 212.249 | 2 | 1 | 4 | 75.27 | -1.661 |
ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
|
P,P'-DDE
| -6.553 | 1 | 318.03 | 0 | 2 | 2 | 0 | -6.9 |
CCCCCCCC(=O)OC
|
Methyl octanoate
| -2.608 | 1 | 158.241 | 0 | 0 | 6 | 26.3 | -3.17 |
CCc1ccc(CC)cc1
|
1,4-Diethylbenzene
| -3.633 | 1 | 134.222 | 0 | 1 | 2 | 0 | -3.75 |
CCOP(=S)(OCC)SCSC(C)(C)C
|
Terbufos
| -4.367 | 1 | 288.44 | 0 | 0 | 7 | 18.46 | -4.755 |
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
|
Phenmedipham
| -4.229 | 1 | 300.314 | 2 | 2 | 3 | 76.66 | -4.805 |
ClC(=C)Cl
|
1,1-Dichloroethylene
| -1.939 | 1 | 96.944 | 0 | 0 | 0 | 0 | -1.64 |
Cc1cccc2c1Cc3ccccc32
|
1-Methylfluorene
| -4.478 | 1 | 180.25 | 0 | 3 | 0 | 0 | -5.22 |
CCCCC=O
|
Valeraldehyde
| -1.103 | 1 | 86.134 | 0 | 0 | 3 | 17.07 | -0.85 |
N(c1ccccc1)c2ccccc2
|
Diphenylamine
| -3.857 | 2 | 169.227 | 1 | 2 | 2 | 12.03 | -3.504 |
CN(C)C(=O)SCCCCOc1ccccc1
|
Fenothiocarb
| -3.297 | 1 | 253.367 | 0 | 1 | 6 | 29.54 | -3.927 |
CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
|
Piperophos
| -4.637 | 1 | 353.49 | 0 | 1 | 9 | 38.77 | -4.15 |
CCCCCCCI
|
1-Iodoheptane
| -3.904 | 1 | 226.101 | 0 | 0 | 5 | 0 | -4.81 |
c1c(Cl)cccc1c2ccccc2
|
3-Chlorobiphenyl
| -4.685 | 1 | 188.657 | 0 | 2 | 1 | 0 | -4.88 |
OCCCC=C
|
4-Pentene-1-ol
| -0.791 | 1 | 86.134 | 1 | 0 | 3 | 20.23 | -0.15 |
O=C2NC(=O)C1(CCC1)C(=O)N2
|
Cyclobutyl-5-spirobarbituric acid
| -0.527 | 1 | 168.152 | 2 | 2 | 0 | 75.27 | -1.655 |
CC(C)C1CCC(C)CC1O
|
menthol
| -2.782 | 1 | 156.269 | 1 | 1 | 1 | 20.23 | -2.53 |
CC(C)OC=O
|
Isopropyl formate
| -0.684 | 1 | 88.106 | 0 | 0 | 2 | 26.3 | -0.63 |
CCCCCC(C)O
|
2-Heptanol
| -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.55 |
CC(=O)Nc1ccc(Br)cc1
|
p-Bromoacetanilide
| -3.012 | 1 | 214.062 | 1 | 1 | 1 | 29.1 | -3.083 |
c1ccccc1n2ncc(N)c(Br)c2(=O)
|
brompyrazone
| -3.005 | 1 | 266.098 | 1 | 2 | 1 | 60.91 | -3.127 |
COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C
|
nifedipine
| -4.248 | 1 | 346.339 | 1 | 2 | 4 | 107.77 | -4.76 |
c2c(C)cc1nc(C)ccc1c2
|
2,7-dimethylquinoline
| -3.342 | 1 | 157.216 | 0 | 2 | 0 | 12.89 | -1.94 |
CCCCCCC#C
|
1-Octyne
| -2.509 | 1 | 110.2 | 0 | 0 | 4 | 0 | -3.66 |
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2
|
cyclobarbital
| -2.421 | 1 | 236.271 | 2 | 2 | 2 | 75.27 | -2.17 |
c1ccc2c(c1)ccc3c4ccccc4ccc23
|
Chrysene
| -5.568 | 2 | 228.294 | 0 | 4 | 0 | 0 | -8.057 |
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
|
Bromacil
| -3.419 | 1 | 261.119 | 1 | 1 | 2 | 54.86 | -2.523 |
Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
|
2,2',3,3',5,6-PCB
| -7.185 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.6 |
Cc1ccccc1O
|
2-Methylphenol
| -2.281 | 1 | 108.14 | 1 | 1 | 0 | 20.23 | -0.62 |
CC(C)CCC(C)(C)C
|
2,2,5-Trimethylhexane
| -3.631 | 1 | 128.259 | 0 | 0 | 2 | 0 | -5.05 |
Cc1ccc(C)c2ccccc12
|
1,4-Dimethylnaphthalene
| -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.14 |
Cc1cc2c3ccccc3ccc2c4ccccc14
|
6-Methylchrysene
| -5.931 | 1 | 242.321 | 0 | 4 | 0 | 0 | -6.57 |
CCCC(=O)C
|
2-Pentanone
| -0.846 | 1 | 86.134 | 0 | 0 | 2 | 17.07 | -0.19 |
Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl
|
2,2',3,3',5,5',6,6'-PCB
| -8.304 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.15 |
CCCOC(=O)CC
|
Methyl butyrate
| -1.545 | 1 | 116.16 | 0 | 0 | 3 | 26.3 | -0.82 |
CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO
|
Triamcinolone
| -2.734 | 1 | 394.439 | 4 | 4 | 2 | 115.06 | -3.68 |
Nc1ccc(O)cc1
|
p-Aminophenol
| -1.231 | 1 | 109.128 | 2 | 1 | 0 | 46.25 | -0.8 |
O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2
|
Benznidazole
| -2.321 | 1 | 260.253 | 1 | 2 | 5 | 90.06 | -2.81 |
OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O
|
Atovaquone(0,430mg/ml) - neutral
| -6.269 | 1 | 366.844 | 1 | 4 | 2 | 54.37 | -5.931 |
CCNc1nc(Cl)nc(n1)N(CC)CC
|
Trietazine
| -3.233 | 1 | 229.715 | 1 | 1 | 5 | 53.94 | -4.06 |
NC(=O)c1cnccn1
|
Pyrazinamide
| -0.674 | 1 | 123.115 | 1 | 1 | 1 | 68.87 | -0.667 |
CCC(Br)(CC)C(=O)NC(N)=O
|
Carbromal
| -2.198 | 1 | 237.097 | 2 | 0 | 3 | 72.19 | -2.68 |
Clc1ccccc1c2ccccc2Cl
|
2,2'-PCB
| -4.984 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.27 |
O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2
|
nitrofurantoin
| -1.243 | 1 | 238.159 | 1 | 2 | 3 | 118.05 | -3.38 |
Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2
|
Nitrofen
| -5.361 | 1 | 284.098 | 0 | 2 | 3 | 52.37 | -5.46 |
CC1(C)C2CCC1(C)C(=O)C2
|
Camphor
| -2.158 | 1 | 152.237 | 0 | 2 | 0 | 17.07 | -1.96 |
O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1
|
5-Allyl-5-phenylbarbital
| -2.36 | 1 | 244.25 | 2 | 2 | 3 | 75.27 | -2.369 |
CCCCC(=O)OCC
|
Pentyl propanoate
| -1.899 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -2.25 |
CC(C)CCOC(=O)C
|
Isopentyl acetate
| -1.817 | 1 | 130.187 | 0 | 0 | 3 | 26.3 | -1.92 |
O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
3-Hexanoyloxymethylphenyltoin
| -4.153 | 1 | 380.444 | 1 | 3 | 8 | 75.71 | -5.886 |
Clc1cccc(c1)c2cc(Cl)ccc2Cl
|
2,3',5-PCB
| -5.762 | 1 | 257.547 | 0 | 2 | 1 | 0 | -6.01 |
CCCBr
|
1-Bromopropane
| -1.949 | 1 | 122.993 | 0 | 0 | 1 | 0 | -1.73 |
CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
|
Propiconazole
| -4.603 | 1 | 342.226 | 0 | 3 | 5 | 49.17 | -3.493 |
COP(=S)(OC)SCC(=O)N(C)C=O
|
Formothion
| -2.087 | 1 | 257.273 | 0 | 0 | 6 | 55.84 | -1.995 |
Cc1ncnc2nccnc12
|
4-methylpteridine
| -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.466 |
NC(=S)N
|
Thiourea
| 0.329 | 1 | 76.124 | 2 | 0 | 0 | 52.04 | 0.32 |
Cc1ccc(C)cc1
|
p-Xylene
| -3.035 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.77 |
CCc1ccccc1CC
|
1,2-Diethylbenzene
| -3.601 | 1 | 134.222 | 0 | 1 | 2 | 0 | -3.28 |
ClC(Cl)(Cl)C(Cl)(Cl)Cl
|
Hexachloroethane
| -4.215 | 1 | 236.74 | 0 | 0 | 0 | 0 | -3.67 |
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3
|
Flucythrinate
| -6.878 | 1 | 451.469 | 0 | 3 | 9 | 68.55 | -6.876 |
CCCN(=O)=O
|
1-Nitropropane
| -0.816 | 1 | 89.094 | 0 | 0 | 2 | 43.14 | -0.8 |
CC(C)C1CCC(C)CC1=O
|
Menthone
| -2.516 | 1 | 154.253 | 0 | 1 | 1 | 17.07 | -2.35 |
CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23
|
RTI 24
| -4.423 | 1 | 273.723 | 1 | 3 | 1 | 45.23 | -5.36 |
O=N(=O)c1c(Cl)c(Cl)ccc1
|
2,3-Dichloronitrobenzene
| -3.322 | 1 | 192.001 | 0 | 1 | 1 | 43.14 | -3.48 |
CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O
|
thiamylal
| -3.063 | 1 | 254.355 | 2 | 1 | 5 | 58.2 | -3.46 |
c1ccc2c(c1)c3cccc4cccc2c34
|
Fluoranthene
| -4.957 | 2 | 202.256 | 0 | 4 | 0 | 0 | -6 |
CCCOC(C)C
|
Propylisopropylether
| -1.354 | 1 | 102.177 | 0 | 0 | 3 | 9.23 | -1.34 |
Cc1cc(C)c2ccccc2c1
|
1,3-Dimethylnaphthalene
| -4.147 | 1 | 156.228 | 0 | 2 | 0 | 0 | -4.29 |
CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2
|
diethylstilbestrol
| -5.074 | 1 | 268.356 | 2 | 2 | 4 | 40.46 | -4.07 |
c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1
|
Chlorothalonil
| -3.995 | 1 | 265.914 | 0 | 1 | 0 | 47.58 | -5.64 |
Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2
|
2,3',4',5-PCB
| -6.312 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.25 |
C1OC1c2ccccc2
|
styrene oxide
| -1.826 | 2 | 120.151 | 0 | 2 | 1 | 12.53 | -1.6 |
CC(C)c1ccccc1
|
Isopropylbenzene
| -3.265 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.27 |
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