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
|
|---|---|---|---|---|---|---|---|---|---|
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 | Dapsone | -2.464 | 1 | 248.307 | 2 | 2 | 2 | 86.18 | -3.094 |
CNN | Methyl hydrazine | 0.543 | 1 | 46.073 | 2 | 0 | 0 | 38.05 | 1.34 |
CC#C | Propyne | -0.672 | 1 | 40.065 | 0 | 0 | 0 | 0 | -0.41 |
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1 | Phoxim | -4.557 | 1 | 298.304 | 0 | 1 | 7 | 63.84 | -4.862 |
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C | Propetamphos | -2.826 | 1 | 281.314 | 1 | 0 | 7 | 56.79 | -3.408 |
C=CC=O | Acrolein | -0.184 | 1 | 56.064 | 0 | 0 | 1 | 17.07 | 0.57 |
O=c1[nH]cnc2nc[nH]c12 | Hypoxanthine | -0.656 | 1 | 136.114 | 2 | 2 | 0 | 74.43 | -2.296 |
Oc2ccc1ncccc1c2 | 6-hydroxyquinoline | -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.16 |
Fc1ccccc1 | Fluorobenzene | -2.514 | 1 | 96.104 | 0 | 1 | 0 | 0 | -1.8 |
CCCCl | 1-Chloropropane | -1.585 | 1 | 78.542 | 0 | 0 | 1 | 0 | -1.47 |
CCOC(=O)C | Ethyl acetate | -0.77 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.04 |
CCCC(C)(C)C | 2,2-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 1 | 0 | -4.36 |
Cc1cc(C)c(C)c(C)c1C | Pentamethylbenzene | -3.993 | 1 | 148.249 | 0 | 1 | 0 | 0 | -4 |
CC12CCC(CC1)C(C)(C)O2 | eucalyptol | -2.579 | 1 | 154.253 | 0 | 3 | 0 | 9.23 | -1.64 |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC | dibutyl sebacate | -4.726 | 1 | 314.466 | 0 | 0 | 15 | 52.6 | -3.896 |
Clc1ccc(cc1)c2ccc(Cl)cc2 | 4,4'-PCB | -5.299 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.56 |
Cc1cccnc1C | 2,3-Dimethylpyridine | -2.067 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
CC(=C)C1CC=C(C)C(=O)C1 | Carvone | -2.042 | 1 | 150.221 | 0 | 1 | 1 | 17.07 | -2.06 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 | Carbophenthion | -5.828 | 1 | 342.875 | 0 | 1 | 8 | 18.46 | -5.736 |
COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67 | Etoposide (148-167,25mg/ml) | -3.292 | 1 | 588.562 | 3 | 7 | 5 | 160.83 | -3.571 |
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54 | Perylene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.804 |
Cc1ccc(cc1N(=O)=O)N(=O)=O | 2,4-Dinitrotoluene | -2.604 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -2.82 |
c1c(Br)ccc2ccccc12 | 2-bromonaphthalene | -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.4 |
CNC(=O)Oc1cccc(N=CN(C)C)c1 | Formetanate | -1.846 | 1 | 221.26 | 1 | 1 | 3 | 53.93 | -2.34 |
COc2cnc1ncncc1n2 | 6-methoxypteridine | -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.139 |
Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 | nevirapine | -3.397 | 1 | 266.304 | 1 | 4 | 1 | 58.12 | -3.19 |
CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C | Isazofos | -3.76 | 1 | 313.747 | 0 | 1 | 7 | 58.4 | -3.658 |
CC(=C)C=C | 2-Methyl-1,3-Butadiene | -1.714 | 1 | 68.119 | 0 | 0 | 1 | 0 | -2.03 |
CC(C)=CCCC(O)(C)C=C | linalool | -2.399 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -1.99 |
COP(=S)(OC)Oc1ccc(SC)c(C)c1 | Fenthion | -4.265 | 1 | 278.335 | 0 | 1 | 5 | 27.69 | -4.57 |
OC1CCCCC1 | Cyclohexanol | -1.261 | 1 | 100.161 | 1 | 1 | 0 | 20.23 | -0.44 |
O=C1NC(=O)NC(=O)C1(C)CC=C | 5-Allyl-5-methylbarbital | -1.013 | 1 | 182.179 | 2 | 1 | 2 | 75.27 | -1.16 |
CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O | Epiandrosterone | -3.882 | 1 | 290.447 | 1 | 4 | 0 | 37.3 | -4.16 |
OCC(O)C(O)C(O)C(O)CO | mannitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 0.06 |
Cc1ccc(cc1)c2ccccc2 | 4-Methylbiphenyl | -4.424 | 1 | 168.239 | 0 | 2 | 1 | 0 | -4.62 |
CCNc1nc(Cl)nc(NC(C)C)n1 | Atrazine | -3.069 | 1 | 215.688 | 2 | 1 | 4 | 62.73 | -3.85 |
NC(=S)Nc1ccccc1 | Phenylthiourea | -1.701 | 1 | 152.222 | 2 | 1 | 1 | 38.05 | -1.77 |
CCCC(=O)CCC | 4-Heptanone | -1.62 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.3 |
CC(=O)C(C)(C)C | 3,3-Dimethyl-2-butanone | -1.25 | 1 | 100.161 | 0 | 0 | 0 | 17.07 | -0.72 |
Oc1ccc(Cl)cc1 | 4-Chlorophenol | -2.761 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -0.7 |
O=C1CCCCC1 | Cyclohexanone | -0.996 | 1 | 98.145 | 0 | 1 | 0 | 17.07 | -0.6 |
Cc1cccc(N)c1 | m-Methylaniline | -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -0.85 |
ClC(Cl)(Cl)C#N | Trichloroacetonitrile | -2.019 | 1 | 144.388 | 0 | 0 | 0 | 23.79 | -2.168 |
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl | norflurazon | -4.029 | 1 | 303.671 | 1 | 2 | 2 | 46.92 | -4.046 |
CCCCCCCCC(=O)C | 2-Decanone | -2.617 | 1 | 156.269 | 0 | 0 | 7 | 17.07 | -3.3 |
CCN(CC)c1nc(Cl)nc(NC(C)C)n1 | Ipazine | -3.497 | 1 | 243.742 | 1 | 1 | 5 | 53.94 | -3.785 |
CCOC(=O)c1ccc(N)cc1 | Benzocaine | -2.383 | 1 | 165.192 | 1 | 1 | 2 | 52.32 | -2.616 |
Clc1ccc(Cl)c(Cl)c1 | 1,2,4-Trichlorobenzene | -4.083 | 1 | 181.449 | 0 | 1 | 0 | 0 | -3.59 |
Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34 | Triazolam | -3.948 | 1 | 343.217 | 0 | 4 | 1 | 43.07 | -4.09 |
Oc1ccccc1O | 1,2-Benzenediol | -1.635 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | 0.62 |
CCN2c1ncccc1N(C)C(=O)c3cccnc23 | Reverse Transcriptase inhibitor 1 | -2.794 | 1 | 254.293 | 0 | 3 | 1 | 49.33 | -2.62 |
CSC | Dimethyl sulfide | -0.758 | 1 | 62.137 | 0 | 0 | 0 | 0 | -0.45 |
Cc1ccccc1Br | 2-Bromotoluene | -3.667 | 1 | 171.037 | 0 | 1 | 0 | 0 | -2.23 |
CCOC(=O)N | O-Ethyl carbamate | -0.218 | 1 | 89.094 | 1 | 0 | 1 | 52.32 | 0.85 |
CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O | megestrol acetate | -4.417 | 1 | 384.516 | 0 | 4 | 2 | 60.44 | -5.35 |
CC(C)C(O)C(C)C | 2,4-Dimethyl-3-pentanol | -1.647 | 1 | 116.204 | 1 | 0 | 2 | 20.23 | -1.22 |
c1ccc2ccccc2c1 | Napthalene | -3.468 | 2 | 128.174 | 0 | 2 | 0 | 0 | -3.6 |
CCNc1ccccc1 | N-Ethylaniline | -2.389 | 1 | 121.183 | 1 | 1 | 2 | 12.03 | -1.7 |
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 | Phenytoin | -3.057 | 1 | 252.273 | 2 | 3 | 2 | 58.2 | -4.097 |
Cc1c2ccccc2c(C)c3ccc4ccccc4c13 | 7,12-Dimethylbenz(a)anthracene | -6.297 | 1 | 256.348 | 0 | 4 | 0 | 0 | -7.02 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O | Dialifor | -5.026 | 1 | 393.854 | 0 | 2 | 8 | 55.84 | -6.34 |
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl | Methoxychlor | -5.538 | 1 | 345.653 | 0 | 2 | 4 | 18.46 | -6.89 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F | TEFLUBENZURON | -5.462 | 1 | 381.112 | 2 | 2 | 2 | 58.2 | -7.28 |
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3 | 3-Pentanoyloxymethylphenytoin | -3.81 | 1 | 366.417 | 1 | 3 | 7 | 75.71 | -4.678 |
CN(C)C(=O)Nc1ccc(Cl)cc1 | Monuron | -2.671 | 1 | 198.653 | 1 | 1 | 1 | 32.34 | -2.89 |
OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F | Flutriafol | -3.569 | 1 | 301.296 | 1 | 3 | 4 | 50.94 | -3.37 |
CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O | triamcinolone diacetate | -3.876 | 1 | 478.513 | 2 | 4 | 4 | 127.2 | -4.13 |
CCCCBr | 1-Bromobutane | -2.303 | 1 | 137.02 | 0 | 0 | 2 | 0 | -2.37 |
Brc1cc(Br)c(Br)cc1Br | 1,2,4,5-Tetrabromobenzene | -6.001 | 1 | 393.698 | 0 | 1 | 0 | 0 | -6.98 |
CC(C)CC(=O)C | 4-Methyl-2-pentanone | -1.184 | 1 | 100.161 | 0 | 0 | 2 | 17.07 | -0.74 |
CCSC(=O)N(CC)C1CCCCC1 | cycloate | -3.35 | 1 | 215.362 | 0 | 1 | 3 | 20.31 | -3.4 |
COc1ccc(Cl)cc1 | 4-Chloroanisole | -3.057 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.78 |
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Deltamethrin | -7.44 | 1 | 505.206 | 0 | 3 | 6 | 59.32 | -8.402 |
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | Talbutal | -2.06 | 1 | 224.26 | 2 | 1 | 4 | 75.27 | -2.016 |
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1 | Fenitrothion | -3.845 | 1 | 277.238 | 0 | 1 | 5 | 70.83 | -4.04 |
Ic1cccc2ccccc12 | 1-Iodonapthalene | -4.889 | 1 | 254.07 | 0 | 2 | 0 | 0 | -4.55 |
OCC(O)C(O)C(O)C(O)CO | Sorbitol | 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 1.09 |
CCS | Ethanethiol | -0.968 | 1 | 62.137 | 1 | 0 | 0 | 0 | -0.6 |
ClCC(Cl)Cl | 1,1,2-Trichloroethane | -1.961 | 1 | 133.405 | 0 | 0 | 1 | 0 | -1.48 |
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2 | Pyrolan | -3.141 | 1 | 245.282 | 0 | 2 | 2 | 47.36 | -2.09 |
NC(=O)c1ccccc1O | o-Hydroxybenzamide | -1.942 | 1 | 137.138 | 2 | 1 | 1 | 63.32 | -1.82 |
Cc1ccccc1N(=O)=O | o-Nitrotoluene | -2.589 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.33 |
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C | 5,5-Diisopropylbarbital | -1.942 | 1 | 212.249 | 2 | 1 | 2 | 75.27 | -2.766 |
CCc1ccccc1C | 2-Ethyltoluene | -3.296 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.21 |
CCCCCCCCl | 1-Chloroheptane | -3.003 | 1 | 134.65 | 0 | 0 | 5 | 0 | -4 |
O=C1NC(=O)NC(=O)C1(CC)CC | Barbital | -1.265 | 1 | 184.195 | 2 | 1 | 2 | 75.27 | -2.4 |
C(Cc1ccccc1)c2ccccc2 | Bibenzyl | -4.301 | 2 | 182.266 | 0 | 2 | 3 | 0 | -4.62 |
ClC(Cl)C(Cl)Cl | 1,1,2,2-Tetrachloroethane | -2.549 | 1 | 167.85 | 0 | 0 | 1 | 0 | -1.74 |
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 | RTI 23 | -4.228 | 1 | 283.331 | 1 | 3 | 2 | 54.46 | -5.153 |
Cc1ccc2c(ccc3ccccc32)c1 | 2-Methylphenanthrene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.84 |
CCCCOC(=O)c1ccccc1C(=O)OCCCC | dibutylphthalate | -4.378 | 1 | 278.348 | 0 | 1 | 8 | 52.6 | -4.4 |
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl | tetrachloroguaiacol | -4.299 | 1 | 261.919 | 1 | 1 | 1 | 29.46 | -4.02 |
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl | Dimecron | -2.426 | 1 | 299.691 | 0 | 0 | 8 | 65.07 | 0.523 |
CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O | Equilin | -3.555 | 1 | 268.356 | 1 | 4 | 0 | 37.3 | -5.282 |
CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2 | Chlorimuron-ethyl (ph 7) | -3.719 | 1 | 414.827 | 1 | 2 | 8 | 127.79 | -4.576 |
COc1ccc(cc1)N(=O)=O | p-Nitroanisole | -2.522 | 1 | 153.137 | 0 | 1 | 2 | 52.37 | -2.41 |
CCCCCCCl | 1-Chlorohexane | -2.648 | 1 | 120.623 | 0 | 0 | 4 | 0 | -3.12 |
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl | 2,2',3,3',4,4',5,5'-PCB | -8.468 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.16 |
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O | Raffinose | 0.496 | 1 | 504.438 | 11 | 3 | 8 | 268.68 | -0.41 |
CCCCCCCCCCCCCCCCCCCCCCCCCC | hexacosane | -9.702 | 1 | 366.718 | 0 | 0 | 23 | 0 | -8.334 |