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 |
|---|---|---|---|---|---|---|---|---|---|
Deoxycorticosterone | -3.939 | 1 | 330.468 | 1 | 4 | 2 | 54.37 | -3.45 | CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO |
chlorquinox | -4.438 | 1 | 267.93 | 0 | 2 | 0 | 25.78 | -5.43 | c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) |
L-arabinose | 0.601 | 1 | 150.13 | 4 | 1 | 0 | 90.15 | 0.39 | C1OC(O)C(O)C(O)C1O |
Dichloromethane | -1.156 | 1 | 84.933 | 0 | 0 | 0 | 0 | -0.63 | ClCCl |
1-Ethylnaphthalene | -4.1 | 1 | 156.228 | 0 | 2 | 1 | 0 | -4.17 | CCc1cccc2ccccc12 |
Methyl formate | -0.048 | 1 | 60.052 | 0 | 0 | 1 | 26.3 | 0.58 | COC=O |
o-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -1.74 | Oc1ccccc1N(=O)=O |
thymine | -0.78 | 1 | 126.115 | 2 | 1 | 0 | 65.72 | -1.506 | Cc1c[nH]c(=O)[nH]c1=O |
2-Methylpropane | -1.891 | 1 | 58.124 | 0 | 0 | 0 | 0 | -2.55 | CC(C)C |
Inosine | -0.834 | 1 | 268.229 | 4 | 3 | 2 | 133.75 | -1.23 | OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23 |
Ioxynil | -4.615 | 1 | 370.915 | 1 | 1 | 0 | 44.02 | -3.61 | Oc1c(I)cc(C#N)cc1I |
Niclosamide | -5.032 | 1 | 327.123 | 2 | 2 | 3 | 92.47 | -4.7 | Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O |
Pentane | -2.261 | 1 | 72.151 | 0 | 0 | 2 | 0 | -3.18 | CCCCC |
Phenol | -1.991 | 1 | 94.113 | 1 | 1 | 0 | 20.23 | 0 | c1ccccc1O |
2-aminoanthracene | -3.789 | 1 | 193.249 | 1 | 3 | 0 | 26.02 | -5.17 | Nc3ccc2cc1ccccc1cc2c3 |
theobromine | -1.05 | 1 | 180.167 | 1 | 2 | 0 | 72.68 | -2.523 | Cn1cnc2n(C)c(=O)[nH]c(=O)c12 |
Isoquinoline | -2.531 | 2 | 129.162 | 0 | 2 | 0 | 12.89 | -1.45 | c1ccc2cnccc2c1 |
Anilofos | -5.106 | 1 | 367.86 | 0 | 1 | 7 | 38.77 | -4.432 | COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1 |
Hexylbenzene | -4.22 | 1 | 162.276 | 0 | 1 | 5 | 0 | -5.21 | CCCCCCc1ccccc1 |
2-Chlorobiphenyl | -4.528 | 1 | 188.657 | 0 | 2 | 1 | 0 | -4.54 | Clc1ccccc1c2ccccc2 |
2-Methyl-1-Pentene | -2.348 | 1 | 84.162 | 0 | 0 | 2 | 0 | -3.03 | CCCC(=C)C |
2,3,4-Trimethylpentane | -3.276 | 1 | 114.232 | 0 | 0 | 2 | 0 | -4.8 | CC(C)C(C)C(C)C |
Pentachlorobenzene | -5.168 | 1 | 250.339 | 0 | 1 | 0 | 0 | -5.65 | Clc1cc(Cl)c(Cl)c(Cl)c1Cl |
m-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -1.01 | Oc1cccc(c1)N(=O)=O |
1-Decene | -3.781 | 1 | 140.27 | 0 | 0 | 7 | 0 | -5.51 | CCCCCCCCC=C |
Glyceryl triacetate | -1.285 | 1 | 218.205 | 0 | 0 | 5 | 78.9 | -0.6 | CC(=O)OCC(COC(=O)C)OC(=O)C |
dimethirimol | -3.57 | 1 | 209.293 | 1 | 1 | 4 | 49.25 | -2.24 | CCCCc1c(C)nc(nc1O)N(C)C |
Cyfluthrin | -6.84 | 1 | 434.294 | 0 | 3 | 6 | 59.32 | -7.337 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2 |
Pyridine | -1.481 | 2 | 79.102 | 0 | 1 | 0 | 12.89 | 0.76 | c1ccncc1 |
1-Bromoheptane | -3.366 | 1 | 179.101 | 0 | 0 | 5 | 0 | -4.43 | CCCCCCCBr |
3,4-Dimethylpyridine | -2.067 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.36 | Cc1ccncc1C |
Fludrocortisone | -3.172 | 1 | 380.456 | 3 | 4 | 2 | 94.83 | -3.43 | CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO |
ethiofencarb | -2.855 | 1 | 225.313 | 1 | 1 | 4 | 38.33 | -2.09 | CCSCc1ccccc1OC(=O)NC |
Malonic acid diethylester | -1.413 | 1 | 160.169 | 0 | 0 | 4 | 52.6 | -0.82 | CCOC(=O)CC(=O)OCC |
d-Limonene | -3.429 | 1 | 136.238 | 0 | 1 | 1 | 0 | -4.26 | CC1=CCC(CC1)C(C)=C |
Indan | -3.057 | 2 | 118.179 | 0 | 2 | 0 | 0 | -3.04 | C1Cc2ccccc2C1 |
p-t-Butylphenol | -3.192 | 1 | 150.221 | 1 | 1 | 0 | 20.23 | -2.41 | CC(C)(C)c1ccc(O)cc1 |
Cyclopropyl-5-spirobarbituric acid | -0.088 | 1 | 154.125 | 2 | 2 | 0 | 75.27 | -1.886 | O=C2NC(=O)C1(CC1)C(=O)N2 |
m-Chloroiodobenzene | -4.384 | 1 | 238.455 | 0 | 1 | 0 | 0 | -3.55 | Clc1cccc(I)c1 |
1-Bromonapthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.35 | Brc1cccc2ccccc12 |
trans-2-Pentene | -2.076 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.54 | CC/C=C/C |
2,6-Dimethylpyridine | -2.098 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.45 | Cc1cccc(C)n1 |
Trichloroethylene | -2.312 | 1 | 131.389 | 0 | 0 | 0 | 0 | -1.96 | ClC=C(Cl)Cl |
1-Napthylamine | -2.721 | 1 | 143.189 | 1 | 2 | 0 | 26.02 | -1.92 | Nc1cccc2ccccc12 |
m-Xylene | -3.035 | 1 | 106.168 | 0 | 1 | 0 | 0 | -2.82 | Cc1cccc(C)c1 |
2-hydroxypteridine | -1.404 | 1 | 148.125 | 1 | 2 | 0 | 71.79 | -1.947 | Oc2ncc1nccnc1n2 |
Methanol | 0.441 | 1 | 32.042 | 1 | 0 | 0 | 20.23 | 1.57 | CO |
Amobarbital | -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.468 | CCC1(CCC(C)C)C(=O)NC(=O)NC1=O |
2-Butanone | -0.491 | 1 | 72.107 | 0 | 0 | 1 | 17.07 | 0.52 | CCC(=O)C |
5-fluorouracil | -0.792 | 1 | 130.078 | 2 | 1 | 0 | 65.72 | -1.077 | Fc1c[nH]c(=O)[nH]c1=O |
tubercidin | -0.892 | 1 | 266.257 | 4 | 3 | 2 | 126.65 | -1.95 | Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O |
1,3-Benzenediol | -1.59 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | 0.81 | Oc1cccc(O)c1 |
1-Hexanol | -1.397 | 1 | 102.177 | 1 | 0 | 4 | 20.23 | -1.24 | CCCCCCO |
1-Chloropentane | -2.294 | 1 | 106.596 | 0 | 0 | 3 | 0 | -2.73 | CCCCCCl |
1,3-Butadiene | -1.376 | 1 | 54.092 | 0 | 0 | 1 | 0 | -1.87 | C=CC=C |
Propyl acetate | -1.125 | 1 | 102.133 | 0 | 0 | 2 | 26.3 | -0.72 | CCCOC(=O)C |
5,6,7,8-tetrahydro-2-naphthol | -3.086 | 1 | 148.205 | 1 | 2 | 0 | 20.23 | -1.99 | Oc2ccc1CCCCc1c2 |
chloroacetamide | -0.106 | 1 | 93.513 | 1 | 0 | 1 | 43.09 | -0.02 | NC(=O)CCl |
Iodofenphos | -6.148 | 1 | 413 | 0 | 1 | 4 | 27.69 | -6.62 | COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl |
4-Chlorotoluene | -3.297 | 1 | 126.586 | 0 | 1 | 0 | 0 | -3.08 | Cc1ccc(Cl)cc1 |
Metribuzin | -2.324 | 1 | 214.294 | 1 | 1 | 1 | 73.8 | -2.253 | CSc1nnc(c(=O)n1N)C(C)(C)C |
Tricresyl phosphate | -6.39 | 1 | 368.369 | 0 | 3 | 6 | 44.76 | -6.01 | Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1 |
Caproaldehyde | -1.457 | 1 | 100.161 | 0 | 0 | 4 | 17.07 | -1.3 | CCCCCC=O |
Butamben | -3.039 | 1 | 193.246 | 1 | 1 | 4 | 52.32 | -3.082 | CCCCOC(=O)c1ccc(N)cc1 |
RTI 3 | -3.049 | 1 | 255.277 | 1 | 3 | 0 | 68.45 | -3.043 | O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 |
Nerol | -2.603 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -2.46 | CC(C)=CCC/C(C)=C\CO |
2,4'-PCB | -5.142 | 1 | 223.102 | 0 | 2 | 1 | 0 | -5.28 | Clc1ccc(cc1)c2ccccc2Cl |
3-Octanoyloxymethylphenytoin | -4.84 | 1 | 408.498 | 1 | 3 | 10 | 75.71 | -6.523 | O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
Nitroethane | -0.462 | 1 | 75.067 | 0 | 0 | 1 | 43.14 | -0.22 | CCN(=O)=O |
Ethalfluralin | -5.063 | 1 | 333.266 | 0 | 1 | 6 | 89.52 | -6.124 | CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O |
1,2,3,4-Tetrachlorobenzene | -4.546 | 1 | 215.894 | 0 | 1 | 0 | 0 | -4.57 | Clc1ccc(Cl)c(Cl)c1Cl |
Meprobamate | -1.376 | 1 | 218.253 | 2 | 0 | 6 | 104.64 | -1.807 | CCCC(C)(COC(N)=O)COC(N)=O |
pregnenolone | -4.342 | 1 | 316.485 | 1 | 4 | 1 | 37.3 | -4.65 | CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C |
Iodomethane | -1.646 | 1 | 141.939 | 0 | 0 | 0 | 0 | -1 | CI |
cycloheximide | -1.532 | 1 | 281.352 | 2 | 2 | 3 | 83.47 | -1.13 | CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 |
3-Heptanoyloxymethylphenytoin | -4.496 | 1 | 394.471 | 1 | 3 | 9 | 75.71 | -6.301 | O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
isophorone | -2.015 | 1 | 138.21 | 0 | 1 | 0 | 17.07 | -1.06 | CC1=CC(=O)CC(C)(C)C1 |
Butabarbital | -1.958 | 1 | 212.249 | 2 | 1 | 3 | 75.27 | -2.39 | O=C1NC(=O)NC(=O)C1(CC)C(C)CC |
5-Nonanone | -2.329 | 1 | 142.242 | 0 | 0 | 6 | 17.07 | -2.58 | CCCCC(=O)CCCC |
Glutethimide | -2.591 | 1 | 217.268 | 1 | 2 | 2 | 46.17 | -2.337 | CCC1(CCC(=O)NC1=O)c2ccccc2 |
3-Methylpentane | -2.6 | 1 | 86.178 | 0 | 0 | 2 | 0 | -3.68 | CCC(C)CC |
Etofenprox | -6.896 | 1 | 376.496 | 0 | 3 | 9 | 27.69 | -8.6 | CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3 |
Methaqualone | -3.881 | 1 | 250.301 | 0 | 3 | 1 | 34.89 | -2.925 | Cc1ccccc1n3c(C)nc2ccccc2c3=O |
Chloroacetonitrile | -0.448 | 1 | 75.498 | 0 | 0 | 0 | 23.79 | -0.092 | ClCC#N |
Trichloronate | -5.225 | 1 | 333.604 | 0 | 1 | 5 | 18.46 | -5.752 | CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl |
Ethisterone | -3.858 | 1 | 312.453 | 1 | 4 | 0 | 37.3 | -5.66 | CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C |
Pyridazine | -0.619 | 2 | 80.09 | 0 | 1 | 0 | 25.78 | 1.1 | c1ccnnc1 |
1,2,3,5-Tetrachlorobenzene | -4.621 | 1 | 215.894 | 0 | 1 | 0 | 0 | -4.63 | Clc1cc(Cl)c(Cl)c(Cl)c1 |
Diosgenin | -5.681 | 1 | 414.63 | 1 | 6 | 0 | 38.69 | -7.32 | C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21 |
o-Aminophenol | -1.465 | 1 | 109.128 | 2 | 1 | 0 | 46.25 | -0.72 | Nc1ccccc1O |
Ethyl nonanoate | -3.316 | 1 | 186.295 | 0 | 0 | 8 | 26.3 | -3.8 | CCCCCCCCC(=O)OCC |
metalaxyl | -2.87 | 1 | 279.336 | 0 | 1 | 5 | 55.84 | -1.601 | COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C |
Propoxur | -2.409 | 1 | 209.245 | 1 | 1 | 3 | 47.56 | -2.05 | CNC(=O)Oc1ccccc1OC(C)C |
2-Chlorobutane | -1.94 | 1 | 92.569 | 0 | 0 | 1 | 0 | -1.96 | CCC(C)Cl |
2-Napthol | -3.08 | 1 | 144.173 | 1 | 2 | 0 | 20.23 | -2.28 | Oc1ccc2ccccc2c1 |
Oxadiazon | -5.265 | 1 | 345.226 | 0 | 2 | 3 | 57.26 | -5.696 | CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C |
1-Hexyne | -1.801 | 1 | 82.146 | 0 | 0 | 2 | 0 | -2.36 | CCCCC#C |
1-Nonyne | -2.864 | 1 | 124.227 | 0 | 0 | 5 | 0 | -4.24 | CCCCCCCC#C |
2-Chlorotoluene | -3.297 | 1 | 126.586 | 0 | 1 | 0 | 0 | -3.52 | Cc1ccccc1Cl |
Diisopropyl ether | -1.281 | 1 | 102.177 | 0 | 0 | 2 | 9.23 | -1.1 | CC(C)OC(C)C |
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