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