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)SCSP(=S)(OCC)OCC | Ethion | -5.471 | 1 | 384.487 | 0 | 0 | 12 | 36.92 | -5.54 |
CCC1(C(C)C)C(=O)NC(=O)NC1=O | probarbital | -1.603 | 1 | 198.222 | 2 | 1 | 2 | 75.27 | -2.21 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C | cortisone acetate | -3.426 | 1 | 402.487 | 1 | 4 | 3 | 97.74 | -4.21 |
Cc1ncc(N(=O)=O)n1CCO | Metronidazole | -0.859 | 1 | 171.156 | 1 | 1 | 3 | 81.19 | -1.22 |
Nc1ccc(Cl)cc1 | p-Chloroaniline | -2.392 | 1 | 127.574 | 1 | 1 | 0 | 26.02 | -1.66 |
CCCC(C)(C)CO | 2,2-Dimethylpentanol | -1.719 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -1.52 |
c1ccoc1 | Furane | -1.837 | 2 | 68.075 | 0 | 1 | 0 | 13.14 | -0.82 |
COCCCNc1nc(NC(C)C)nc(SC)n1 | Methoproptryne | -3.259 | 1 | 271.39 | 2 | 1 | 8 | 71.96 | -2.928 |
CN(C)C(=O)NC1CC2CC1C3CCCC23 | Norea | -2.47 | 1 | 222.332 | 1 | 3 | 1 | 32.34 | -3.171 |
CC(C)(C)c1ccccc1 | t-Butylbenzene | -3.554 | 1 | 134.222 | 0 | 1 | 0 | 0 | -3.66 |
CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | kebuzone | -2.645 | 1 | 322.364 | 0 | 3 | 5 | 57.69 | -3.27 |
CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C | prednisolone acetate | -3.507 | 1 | 402.487 | 2 | 4 | 3 | 100.9 | -4.37 |
CCCOC | Methyl propyl ether | -0.718 | 1 | 74.123 | 0 | 0 | 2 | 9.23 | -0.39 |
CC(C)OC(=O)C | Isopropyl acetate | -1.191 | 1 | 102.133 | 0 | 0 | 1 | 26.3 | -0.55 |
Brc1ccccc1 | Bromobenzene | -3.345 | 1 | 157.01 | 0 | 1 | 0 | 0 | -2.55 |
CCOC(=O)c1ccc(O)cc1 | Ethyl-p-hydroxybenzoate | -2.761 | 1 | 166.176 | 1 | 1 | 2 | 46.53 | -2.35 |
O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Butanoyloxymethylphenytoin | -3.469 | 1 | 352.39 | 1 | 3 | 6 | 75.71 | -5.071 |
CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | testosterone propionate | -4.87 | 1 | 344.495 | 0 | 4 | 2 | 43.37 | -5.37 |
c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67 | Coronene | -6.885 | 2 | 300.36 | 0 | 7 | 0 | 0 | -9.332 |
O=c1[nH]cnc2[nH]ncc12 | allopurinol | -0.84 | 1 | 136.114 | 2 | 2 | 0 | 74.43 | -2.266 |
ClC=C | Chloroethylene | -1.188 | 1 | 62.499 | 0 | 0 | 0 | 0 | -1.75 |
CN(C)C(=O)C(c1ccccc1)c2ccccc2 | diphenamid | -3.147 | 1 | 239.318 | 0 | 2 | 3 | 20.31 | -2.98 |
BrC(Br)(Br)Br | Tetrabromomethane | -4.063 | 1 | 331.627 | 0 | 0 | 0 | 0 | -3.14 |
CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 | RTI 22 | -4.408 | 1 | 296.374 | 1 | 3 | 2 | 48.47 | -4.871 |
O=C1NC(=O)c2ccccc12 | phthalimide | -1.882 | 1 | 147.133 | 1 | 2 | 0 | 46.17 | -2.61 |
OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl | Fenarimol | -4.108 | 1 | 331.202 | 1 | 3 | 3 | 46.01 | -4.38 |
COC(=O)c1ccccc1 | Methyl benzoate | -2.462 | 1 | 136.15 | 0 | 1 | 1 | 26.3 | -1.85 |
Cn1ccc(=O)[nH]c1=O | 1-methyluracil | -0.375 | 1 | 126.115 | 1 | 1 | 0 | 54.86 | -0.807 |
CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 | oxyphenbutazone | -3.739 | 1 | 324.38 | 1 | 3 | 5 | 60.85 | -3.73 |
Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl | 2,2',3,5'-PCB | -6.155 | 1 | 291.992 | 0 | 2 | 1 | 0 | -6.47 |
CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O | Quinethazone | -2.184 | 1 | 289.744 | 3 | 2 | 2 | 101.29 | -3.29 |
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Diuron | -3.301 | 1 | 233.098 | 1 | 1 | 1 | 32.34 | -3.8 |
C1CC=CC1 | Cyclopentene | -1.72 | 2 | 68.119 | 0 | 1 | 0 | 0 | -2.1 |
C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O) | alloxantin | 0.919 | 1 | 286.156 | 6 | 2 | 1 | 191 | -1.99 |
CCCCCCCCC | Nonane | -3.678 | 1 | 128.259 | 0 | 0 | 6 | 0 | -5.88 |
Oc1ccccc1Cl | 2-Chlorophenol | -2.553 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -1.06 |
c1cccc2c3c(C)cc4ccccc4c3ccc12 | 5-Methylchrysene | -5.931 | 1 | 242.321 | 0 | 4 | 0 | 0 | -6.59 |
CCOc1ccccc1 | Phenetole | -2.66 | 1 | 122.167 | 0 | 1 | 2 | 9.23 | -2.33 |
CCOC(=O)C=Cc1ccccc1 | ethyl cinnamate | -3.098 | 1 | 176.215 | 0 | 1 | 3 | 26.3 | -3 |
Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C | Terbacil | -3.033 | 1 | 216.668 | 1 | 1 | 0 | 54.86 | -2.484 |
Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O | Clonazepam | -3.707 | 1 | 315.716 | 1 | 3 | 2 | 84.6 | -3.499 |
Cc1ccc(cc1)S(=O)(=O)N | p-Toluenesulfonamide | -1.815 | 1 | 171.221 | 1 | 1 | 1 | 60.16 | -1.74 |
CC(OC(=O)Nc1cccc(Cl)c1)C#C | Chlorbufam | -3.629 | 1 | 223.659 | 1 | 1 | 2 | 38.33 | -2.617 |
CCCCCC(C)C | 2-Methylheptane | -3.308 | 1 | 114.232 | 0 | 0 | 4 | 0 | -5.08 |
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Cyhalothrin | -6.905 | 1 | 449.856 | 0 | 3 | 6 | 59.32 | -8.176 |
CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C | Apazone | -2.9 | 1 | 300.362 | 0 | 3 | 2 | 56.22 | -3.538 |
CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23 | Diazepam | -4.05 | 1 | 284.746 | 0 | 3 | 1 | 32.67 | -3.754 |
CCC(O)C(C)C | 2-Methyl-3-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.7 |
CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O | fensulfothion | -3.283 | 1 | 308.361 | 0 | 1 | 7 | 44.76 | -2.3 |
CC1(C)C2CCC1(C)C(O)C2 | borneol | -2.423 | 1 | 154.253 | 1 | 2 | 0 | 20.23 | -2.32 |
CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O | Testosterone | -3.659 | 1 | 288.431 | 1 | 4 | 0 | 37.3 | -4.02 |
CCCCCCC | Heptane | -2.97 | 1 | 100.205 | 0 | 0 | 4 | 0 | -4.53 |
Oc1cccc2ccccc12 | 1-Napthol | -3.08 | 1 | 144.173 | 1 | 2 | 0 | 20.23 | -2.22 |
C/C1CCCCC1\C | cis-1,2-Dimethylcyclohexane | -3.305 | 1 | 112.216 | 0 | 1 | 0 | 0 | -4.3 |
COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O | Trimazosin | -3.958 | 1 | 435.481 | 2 | 3 | 6 | 132.5 | -3.638 |
C1Cc2c3c1cccc3cc4c2ccc5ccccc54 | Cholanthrene | -5.942 | 2 | 254.332 | 0 | 5 | 0 | 0 | -7.85 |
CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C | Medrogestone | -4.593 | 1 | 340.507 | 0 | 4 | 1 | 34.14 | -5.27 |
CCCCCC(=O)C | 2-Heptanone | -1.554 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.45 |
COP(=O)(NC(C)=O)SC | Acephate | -0.416 | 1 | 183.169 | 1 | 0 | 3 | 55.4 | 0.54 |
CCCCSP(=O)(SCCCC)SCCCC | DEF | -4.074 | 1 | 314.522 | 0 | 0 | 12 | 17.07 | -5.14 |
c1cC2C(=O)NC(=O)C2cc1 | phthalamide | -0.636 | 1 | 149.149 | 1 | 2 | 0 | 46.17 | -2.932 |
NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl | Trichlomethiazide | -2.98 | 1 | 380.662 | 3 | 2 | 2 | 118.36 | -2.68 |
CC=C(C)C | 2-Methy-2-Butene | -1.994 | 1 | 70.135 | 0 | 0 | 0 | 0 | -2.56 |
Cc1ccc(C)c(C)c1 | 1,2,4-Trimethylbenzene | -3.343 | 1 | 120.195 | 0 | 1 | 0 | 0 | -3.31 |
Oc1cc(Cl)c(Cl)cc1Cl | 2,4,5-Trichlorophenol | -3.78 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.21 |
c1ccc2c(c1)cnc3ccccc23 | phenanthridine | -3.713 | 2 | 179.222 | 0 | 3 | 0 | 12.89 | -2.78 |
CCCC(C)(O)CC | 3-Methyl-3-hexanol | -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -0.98 |
CCCCCCCC | Octane | -3.324 | 1 | 114.232 | 0 | 0 | 5 | 0 | -5.24 |
c1ccc2cc3ccccc3cc2c1 | Anthracene | -4.518 | 2 | 178.234 | 0 | 3 | 0 | 0 | -6.35 |
NNc1ccccc1 | Phenylhydrazine | -1.866 | 1 | 108.144 | 2 | 1 | 1 | 38.05 | 0.07 |
CCC=O | Propionaldehyde | -0.394 | 1 | 58.08 | 0 | 0 | 1 | 17.07 | 0.58 |
C1CCCCCCC1 | Cyclooctane | -3.355 | 2 | 112.216 | 0 | 1 | 0 | 0 | -4.15 |
O=C1NC(=O)NC(=O)C1(CC=C)CC=C | 5,5-Diallylbarbital | -1.471 | 1 | 208.217 | 2 | 1 | 4 | 75.27 | -2.077 |
ClC(Cl)Cl | Trichloromethane | -1.812 | 1 | 119.378 | 0 | 0 | 0 | 0 | -1.17 |
Sc1nccc(=O)[nH]1 | thiouracil | -0.992 | 1 | 128.156 | 2 | 1 | 0 | 45.75 | -2.273 |
Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1 | Pencycuron | -5.126 | 1 | 328.843 | 1 | 3 | 4 | 32.34 | -5.915 |
CC1=CCCCC1 | 1-Methylcyclohexene | -2.574 | 1 | 96.173 | 0 | 1 | 0 | 0 | -3.27 |
CCCCC(CC)C=O | 2-Ethylhexanal | -2.232 | 1 | 128.215 | 0 | 0 | 5 | 17.07 | -2.13 |
COc2c1occc1c(OC)c3c(=O)cc(C)oc23 | Khellin | -3.603 | 1 | 260.245 | 0 | 3 | 2 | 61.81 | -3.021 |
O=C1NC(=O)NC(=O)C1(CC)CCC(C)C | 5-Ethyl-5-(3-methylbutyl)barbital | -2.312 | 1 | 226.276 | 2 | 1 | 4 | 75.27 | -2.658 |
c1ccc2c3c(ccc2c1)c4cccc5cccc3c45 | Benzo(j)fluoranthene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8 |
CCC(CC)C=O | 2-Ethylbutanal | -1.523 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -1.52 |
CCCOCCC | Dipropyl ether | -1.426 | 1 | 102.177 | 0 | 0 | 4 | 9.23 | -1.62 |
CCCCCCCCCCCCCCO | 1-Tetradecanol | -4.231 | 1 | 214.393 | 1 | 0 | 12 | 20.23 | -5.84 |
Oc1c(Cl)ccc(Cl)c1Cl | 2,3,6-Trichlorophenol | -3.572 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.64 |
NC(=O)N | Urea | 0.832 | 1 | 60.056 | 2 | 0 | 0 | 69.11 | 0.96 |
CCCC#C | 1-Pentyne | -1.446 | 1 | 68.119 | 0 | 0 | 1 | 0 | -1.64 |
Brc1cccc(Br)c1 | 1,3-Dibromobenzene | -4.298 | 1 | 235.906 | 0 | 1 | 0 | 0 | -3.54 |
CCCCCCCCCCCCCCCCCCO | 1-Octadecanol | -5.649 | 1 | 270.501 | 1 | 0 | 16 | 20.23 | -8.4 |
CC(=O)Nc1ccccc1 | Acetanilide | -1.857 | 1 | 135.166 | 1 | 1 | 1 | 29.1 | -1.33 |
c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21 | hematein | -1.795 | 1 | 300.266 | 4 | 4 | 0 | 107.22 | -2.7 |
c1nccc(C(=O)NN)c1 | Isonazid | -0.717 | 1 | 137.142 | 2 | 1 | 1 | 68.01 | 0.009 |
OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | hydroxychlordene | -4.156 | 1 | 354.875 | 1 | 3 | 0 | 20.23 | -5.46 |
CC(C)CCOC=O | Isopentyl formate | -1.449 | 1 | 116.16 | 0 | 0 | 4 | 26.3 | -1.52 |
CC(=O)c1ccccc1 | Acetophenone | -2.078 | 1 | 120.151 | 0 | 1 | 1 | 17.07 | -1.28 |
c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 | biquinoline | -4.903 | 2 | 256.308 | 0 | 4 | 1 | 25.78 | -5.4 |
CCOP(=O)(OCC)OCC | Triethyl phosphate | -0.953 | 1 | 182.156 | 0 | 0 | 6 | 44.76 | 0.43 |
CC2(C)C1CCC(C)(C1)C2=O | D-fenchone | -2.158 | 1 | 152.237 | 0 | 2 | 0 | 17.07 | -1.85 |
COc2cnc1cncnc1n2 | 7-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -0.91 |
ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl | Chlordene | -5.152 | 1 | 338.876 | 0 | 3 | 0 | 0 | -5.64 |