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