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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