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 |
|---|---|---|---|---|---|---|---|---|---|
Dialifos | -5.026 | 1 | 393.854 | 0 | 2 | 8 | 55.84 | -6.34 | CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O |
1,4-Dibromobenzene | -4.298 | 1 | 235.906 | 0 | 1 | 0 | 0 | -4.07 | Brc1ccc(Br)cc1 |
Methazole | -3.601 | 1 | 261.064 | 0 | 2 | 1 | 57.14 | -2.82 | Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O |
p-Phenylphenol | -3.701 | 1 | 170.211 | 1 | 2 | 1 | 20.23 | -3.48 | Oc1ccc(cc1)c2ccccc2 |
pyracarbolid | -2.83 | 1 | 217.268 | 1 | 2 | 2 | 38.33 | -2.56 | CC1=C(CCCO1)C(=O)Nc2ccccc2 |
Ethyl vinyl ether | -0.857 | 1 | 72.107 | 0 | 0 | 2 | 9.23 | -0.85 | CCOC=C |
1-Butyne | -1.092 | 1 | 54.092 | 0 | 0 | 0 | 0 | -1.24 | CCC#C |
4-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.11 | COc1ncnc2nccnc12 |
3-Methyl-3-heptanol | -2.017 | 1 | 130.231 | 1 | 0 | 4 | 20.23 | -1.6 | CCCCC(C)(O)CC |
1,4-Dichlorobenzene | -3.558 | 1 | 147.004 | 0 | 1 | 0 | 0 | -3.27 | Clc1ccc(Cl)cc1 |
3-Ethanoyloxymethylphenytoin | -2.723 | 1 | 324.336 | 1 | 3 | 4 | 75.71 | -4.47 | O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
Sparsomycin (3,8mg/ml) | -1.57 | 1 | 361.445 | 4 | 1 | 8 | 132.12 | -1.981 | CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O |
3-methylindole | -2.981 | 1 | 131.178 | 1 | 2 | 0 | 15.79 | -2.42 | Cc1c[nH]c2ccccc12 |
2-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.11 | COc2ncc1nccnc1n2 |
Dioxacarb | -1.614 | 1 | 223.228 | 1 | 2 | 2 | 56.79 | -1.57 | CNC(=O)Oc1ccccc1C2OCCO2 |
isocarbamid | -1.508 | 1 | 185.227 | 2 | 1 | 2 | 61.44 | -2.15 | C1N(C(=O)NCC(C)C)C(=O)NC1 |
Acetonitrile | 0.152 | 1 | 41.053 | 0 | 0 | 0 | 23.79 | 0.26 | CC#N |
Fenoxycarb | -4.662 | 1 | 301.342 | 1 | 2 | 7 | 56.79 | -4.7 | CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2 |
acetyl sulfisoxazole | -2.024 | 1 | 293.348 | 1 | 2 | 3 | 89.43 | -3.59 | CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C |
1,1,1,2-Tetrachloroethane | -2.794 | 1 | 167.85 | 0 | 0 | 0 | 0 | -2.18 | ClCC(Cl)(Cl)Cl |
1-Butanol | -0.688 | 1 | 74.123 | 1 | 0 | 2 | 20.23 | 0 | CCCCO |
Siduron | -3.779 | 1 | 232.327 | 2 | 2 | 2 | 41.13 | -4.11 | CC1CCCCC1NC(=O)Nc2ccccc2 |
1,3,5-Trichlorobenzene | -4.159 | 1 | 181.449 | 0 | 1 | 0 | 0 | -4.48 | Clc1cc(Cl)cc(Cl)c1 |
Furfural | -1.391 | 1 | 96.085 | 0 | 1 | 1 | 30.21 | -0.1 | O=Cc1ccco1 |
3-Methylbutan-1-ol | -1.027 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.51 | CC(C)CCO |
piperonal | -2.033 | 1 | 150.133 | 0 | 2 | 1 | 35.53 | -1.63 | O=Cc2ccc1OCOc1c2 |
2-Methylpropene | -1.573 | 1 | 56.108 | 0 | 0 | 0 | 0 | -2.33 | CC(=C)C |
Benzaldehyde | -1.999 | 1 | 106.124 | 0 | 1 | 1 | 17.07 | -1.19 | O=Cc1ccccc1 |
2,3-Dimethyl-1,3-Butadiene | -2.052 | 1 | 82.146 | 0 | 0 | 1 | 0 | -2.4 | CC(=C)C(=C)C |
Benfuracarb | -5.133 | 1 | 410.536 | 0 | 2 | 8 | 68.31 | -4.71 | CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C |
RTI 10 | -2.771 | 1 | 226.235 | 0 | 3 | 0 | 42.43 | -3.672 | O2c1ccccc1N(C)C(=O)c3cccnc23 |
Fluorene | -4.125 | 2 | 166.223 | 0 | 3 | 0 | 0 | -5 | C1c2ccccc2c3ccccc13 |
Methylcyclohexane | -2.891 | 1 | 98.189 | 0 | 1 | 0 | 0 | -3.85 | CC1CCCCC1 |
sulfaguanidine | -0.706 | 1 | 214.25 | 4 | 1 | 2 | 122.06 | -1.99 | NC(=N)NS(=O)(=O)c1ccc(N)cc1 |
Methylparaben | -2.441 | 1 | 152.149 | 1 | 1 | 1 | 46.53 | -1.827 | COC(=O)c1ccc(O)cc1 |
2-Methyltetrahydrofurane | -1.034 | 1 | 86.134 | 0 | 1 | 0 | 9.23 | 0.11 | CC1CCCO1 |
Santonin | -2.43 | 1 | 246.306 | 0 | 3 | 0 | 43.37 | -3.09 | CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C |
Salicin | -0.975 | 1 | 286.28 | 5 | 2 | 4 | 119.61 | -0.85 | OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O |
1-Iodopropane | -2.486 | 1 | 169.993 | 0 | 0 | 1 | 0 | -2.29 | CCCI |
Ametryn | -3.43 | 1 | 227.337 | 2 | 1 | 5 | 62.73 | -3.04 | CCNc1nc(NC(C)C)nc(SC)n1 |
1-Propanol | -0.334 | 1 | 60.096 | 1 | 0 | 1 | 20.23 | 0.62 | CCCO |
Hydroxyprogesterone-17a | -3.876 | 1 | 330.468 | 1 | 4 | 1 | 54.37 | -3.817 | CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C |
2-Pentanol | -0.97 | 1 | 88.15 | 1 | 0 | 2 | 20.23 | -0.29 | CCCC(C)O |
benzoin | -3.148 | 1 | 212.248 | 1 | 2 | 3 | 37.3 | -2.85 | OC(C(=O)c1ccccc1)c2ccccc2 |
2,4-Dimethylphenol | -2.621 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.19 | Cc1ccc(O)c(C)c1 |
m-Chloronitrobenzene | -2.901 | 1 | 157.556 | 0 | 1 | 1 | 43.14 | -2.77 | Clc1cccc(c1)N(=O)=O |
ampyrone | -1.192 | 1 | 203.245 | 1 | 2 | 1 | 52.95 | -0.624 | Cc2c(N)c(=O)n(c1ccccc1)n2C |
2,2',4,5'-PCB | -6.23 | 1 | 291.992 | 0 | 2 | 1 | 0 | -6.57 | Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl |
Hexachloro-1,3-butadiene | -4.546 | 1 | 260.762 | 0 | 0 | 1 | 0 | -4.92 | ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl |
Terbutryn | -3.75 | 1 | 241.364 | 2 | 1 | 4 | 62.73 | -4 | CCNc1nc(NC(C)(C)C)nc(SC)n1 |
3-Methyl-2-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.71 | CCC(C)CCO |
2-methylpteridine | -1.24 | 1 | 146.153 | 0 | 2 | 0 | 51.56 | -0.12 | Cc2ncc1nccnc1n2 |
Danazol | -4.557 | 1 | 337.463 | 1 | 5 | 0 | 46.26 | -5.507 | CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C |
1-Iodobutane | -2.841 | 1 | 184.02 | 0 | 0 | 2 | 0 | -2.96 | CCCCI |
2-Bromonapthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.4 | Brc1ccc2ccccc2c1 |
Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL) | -5.312 | 1 | 780.949 | 6 | 8 | 7 | 203.06 | -4.081 | CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C |
Benzyltrifluoride | -3.099 | 1 | 146.111 | 0 | 1 | 0 | 0 | -2.51 | FC(F)(F)c1ccccc1 |
Dihexyl phthalate | -5.758 | 1 | 334.456 | 0 | 1 | 12 | 52.6 | -6.144 | CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC |
Dibenzothiophene | -4.597 | 2 | 184.263 | 0 | 3 | 0 | 0 | -4.38 | c1ccc2c(c1)sc3ccccc23 |
2,3',4,4'-PCB | -6.709 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.8 | Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl |
2,2',3,3',4,4'-PCB | -7.192 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.01 | Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl |
Warfarin | -3.913 | 1 | 308.333 | 1 | 3 | 4 | 67.51 | -3.893 | CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O |
hydrobenzoin | -2.645 | 1 | 214.264 | 2 | 2 | 3 | 40.46 | -1.93 | c1ccccc1C(O)C(O)c2ccccc2 |
Dimethyl phthalate | -2.347 | 1 | 194.186 | 0 | 1 | 2 | 52.6 | -1.66 | COC(=O)c1ccccc1C(=O)OC |
Ethyl octanoate | -2.962 | 1 | 172.268 | 0 | 0 | 7 | 26.3 | -3.39 | CCCCCCCC(=O)OCC |
Diethyldisulfide | -2.364 | 1 | 122.258 | 0 | 0 | 3 | 0 | -2.42 | CCSSCC |
1,2-Diethoxyethane | -0.833 | 1 | 118.176 | 0 | 0 | 5 | 18.46 | -0.77 | CCOCCOCC |
1,2,4,5-Tetrachlorobenzene | -4.621 | 1 | 215.894 | 0 | 1 | 0 | 0 | -5.56 | Clc1cc(Cl)c(Cl)cc1Cl |
p-benzidine | -2.613 | 1 | 184.242 | 2 | 2 | 1 | 52.04 | -2.7 | Nc1ccc(cc1)c2ccc(N)cc2 |
1-Heptene | -2.718 | 1 | 98.189 | 0 | 0 | 4 | 0 | -3.73 | CCCCCC=C |
Ethirimol | -2.732 | 1 | 209.293 | 2 | 1 | 5 | 57.78 | -3.028 | CCCCc1c(C)nc(NCC)[nH]c1=O |
Pentobarbital | -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.39 | O=C1NC(=O)NC(=O)C1(CC)C(C)CCC |
o-Chloroaniline | -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.52 | Nc1ccccc1Cl |
3-Chloroanisole | -3.057 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.78 | COc1cccc(Cl)c1 |
Pebulate | -3.131 | 1 | 203.351 | 0 | 0 | 6 | 20.31 | -3.53 | CCCCN(CC)C(=O)SCCC |
Butyl acetate | -1.111 | 1 | 102.133 | 0 | 0 | 4 | 26.3 | -1.37 | CCCCOC=O |
Prednisolone | -2.974 | 1 | 360.45 | 3 | 4 | 2 | 94.83 | -3.18 | CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO |
Bromodichloromethane | -2.176 | 1 | 163.829 | 0 | 0 | 0 | 0 | -1.54 | BrC(Cl)Cl |
adrenosterone | -2.99 | 1 | 300.398 | 0 | 4 | 0 | 51.21 | -3.48 | CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) |
p-terphenyl | -5.741 | 2 | 230.31 | 0 | 3 | 2 | 0 | -7.11 | c1ccc(cc1)c2ccc(cc2)c3ccccc3 |
p-Hydroxybenzaldehyde | -2.003 | 1 | 122.123 | 1 | 1 | 1 | 37.3 | -0.96 | Oc1ccc(C=O)cc1 |
Bromomethane | -1.109 | 1 | 94.939 | 0 | 0 | 0 | 0 | -0.79 | CBr |
Perfluidone | -4.945 | 1 | 379.381 | 1 | 2 | 4 | 80.31 | -3.8 | Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2 |
Coumachlor | -4.554 | 1 | 342.778 | 1 | 3 | 4 | 67.51 | -5.839 | CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O |
2-Ethylnaphthalene | -4.1 | 1 | 156.228 | 0 | 2 | 1 | 0 | -4.29 | CCc1ccc2ccccc2c1 |
5-methylcytosine | -0.257 | 1 | 125.131 | 2 | 1 | 0 | 71.77 | -1.458 | Nc1c(C)c[nH]c(=O)n1 |
2,3,4,5,6-PCB | -6.785 | 1 | 326.437 | 0 | 2 | 1 | 0 | -7.92 | Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl |
benodanil | -4.245 | 1 | 323.133 | 1 | 2 | 2 | 29.1 | -4.21 | c1c(NC(=O)c2ccccc2(I))cccc1 |
Riboflavin | -1.865 | 1 | 376.369 | 5 | 3 | 5 | 161.56 | -3.685 | Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C |
o-Fluorobromobenzene | -3.467 | 1 | 175 | 0 | 1 | 0 | 0 | -2.7 | Fc1ccccc1Br |
2,4-Dichlorophenol | -3.22 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.55 | Oc1ccc(Cl)cc1Cl |
Permethrin | -7.129 | 1 | 391.294 | 0 | 3 | 6 | 35.53 | -6.291 | CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2 |
piroxicam | -3.473 | 1 | 331.353 | 2 | 3 | 2 | 99.6 | -4.16 | CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 |
3-Propanoyloxymethylphenytoin | -3.128 | 1 | 338.363 | 1 | 3 | 5 | 75.71 | -4.907 | O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3 |
Cyclopentane | -2.038 | 2 | 70.135 | 0 | 1 | 0 | 0 | -2.64 | C1CCCC1 |
o-Toluidine | -1.922 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -2.21 | Cc1ccccc1N |
Estragole | -3.074 | 1 | 148.205 | 0 | 1 | 3 | 9.23 | -2.92 | c1(OC)ccc(CC=C)cc1 |
karbutilate | -2.655 | 1 | 279.34 | 2 | 1 | 2 | 70.67 | -2.93 | CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 |
3-Methyl-1-Butene | -1.994 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.73 | CC(C)C=C |
2-Hydroxypyridine | -1.655 | 1 | 95.101 | 1 | 1 | 0 | 33.12 | 1.02 | Oc1ccccn1 |
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