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
|
|---|---|---|---|---|---|---|---|---|---|
CC1=C(SCCO1)C(=O)Nc2ccccc2 | Carboxin | -2.927 | 1 | 235.308 | 1 | 2 | 2 | 38.33 | -3.14 |
CCOc2ccc1nc(sc1c2)S(N)(=O)=O | Ethoxyzolamide | -3.085 | 1 | 258.324 | 1 | 2 | 3 | 82.28 | -3.81 |
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | Pentachlorophenol | -4.835 | 1 | 266.338 | 1 | 1 | 0 | 20.23 | -4.28 |
ClCBr | Bromochloromethane | -1.519 | 1 | 129.384 | 0 | 0 | 0 | 0 | -0.89 |
CCC1(CC)C(=O)NC(=O)N(C)C1=O | metharbital | -1.658 | 1 | 198.222 | 1 | 1 | 2 | 66.48 | -2.23 |
CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | deoxycorticosterone acetate | -4.472 | 1 | 372.505 | 0 | 4 | 3 | 60.44 | -4.63 |
NC(=O)NCc1ccccc1 | benzylurea | -1.509 | 1 | 150.181 | 2 | 1 | 2 | 55.12 | -0.95 |
CN(C)C(=O)Nc1ccc(C)c(Cl)c1 | Chlortoluron | -3.048 | 1 | 212.68 | 1 | 1 | 1 | 32.34 | -3.483 |
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | Linuron | -3.581 | 1 | 249.097 | 1 | 1 | 2 | 41.57 | -3.592 |
OC1CCCCCC1 | Cycloheptanol | -1.7 | 1 | 114.188 | 1 | 1 | 0 | 20.23 | -0.88 |
CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl | Thiamphenicol | -1.936 | 1 | 356.227 | 3 | 1 | 6 | 103.7 | -2.154 |
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | thiopental | -2.96 | 1 | 242.344 | 2 | 1 | 4 | 58.2 | -3.36 |
CC(=O)Nc1nnc(s1)S(N)(=O)=O | acetazolamide | -0.793 | 1 | 222.251 | 2 | 1 | 2 | 115.04 | -2.36 |
Oc1ccc(cc1)N(=O)=O | p-Nitrophenol | -2.318 | 1 | 139.11 | 1 | 1 | 1 | 63.37 | -0.74 |
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl | Aldrin | -5.511 | 1 | 364.914 | 0 | 4 | 0 | 0 | -6.307 |
C1CCOC1 | Tetrahydrofurane | -0.62 | 2 | 72.107 | 0 | 1 | 0 | 9.23 | 0.49 |
Nc1ccccc1N(=O)=O | o-Nitroaniline | -2.277 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -1.96 |
Clc1cccc(c1Cl)c2cccc(Cl)c2Cl | 2,2',3,3'-PCB | -6.079 | 1 | 291.992 | 0 | 2 | 1 | 0 | -7.28 |
CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | phenylbutazone | -4.076 | 1 | 308.381 | 0 | 3 | 5 | 40.62 | -3.81 |
Cc1c(cccc1N(=O)=O)N(=O)=O | 2,6-Dinitrotoluene | -2.553 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -3 |
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | Progesterone | -4.17 | 1 | 314.469 | 0 | 4 | 1 | 34.14 | -4.42 |
CCN(CC)c1nc(Cl)nc(n1)N(CC)CC | Chlorazine | -3.663 | 1 | 257.769 | 0 | 1 | 6 | 45.15 | -4.411 |
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O | captafol | -4.365 | 1 | 349.066 | 0 | 2 | 3 | 37.38 | -5.4 |
c1(Br)c(Br)cc(Br)cc1 | 1,2,4-tribromobenzene | -5.144 | 1 | 314.802 | 0 | 1 | 0 | 0 | -4.5 |
OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O | Oxazepam | -3.517 | 1 | 286.718 | 2 | 3 | 1 | 61.69 | -3.952 |
O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C | Secobarbital | -2.415 | 1 | 238.287 | 2 | 1 | 5 | 75.27 | -2.356 |
c1(O)c(C)ccc(C(C)C)c1 | Carvacrol | -3.224 | 1 | 150.221 | 1 | 1 | 1 | 20.23 | -2.08 |
C1SC(=S)NC1(=O) | rhodanine | -0.396 | 1 | 133.197 | 1 | 1 | 0 | 29.1 | -1.77 |
Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O | Morin | -2.731 | 1 | 302.238 | 5 | 3 | 1 | 131.36 | -3.083 |
ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl | Kepone | -5.112 | 1 | 490.639 | 0 | 6 | 0 | 17.07 | -5.259 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | Disulfiram | -3.862 | 1 | 296.552 | 0 | 0 | 4 | 6.48 | -4.86 |
C1CCCCC1 | Cyclohexane | -2.477 | 2 | 84.162 | 0 | 1 | 0 | 0 | -3.1 |
ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl | Dienochlor | -7.848 | 1 | 474.64 | 0 | 2 | 1 | 0 | -7.278 |
CN(C)C=Nc1ccc(Cl)cc1C | chlordimeform | -3.164 | 1 | 196.681 | 0 | 1 | 2 | 15.6 | -2.86 |
CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O | Equilenin | -3.927 | 1 | 266.34 | 1 | 4 | 0 | 37.3 | -5.24 |
CCCCCCCCO | 1-Octanol | -2.105 | 1 | 130.231 | 1 | 0 | 6 | 20.23 | -2.39 |
CCSCC | Diethyl sulfide | -1.598 | 1 | 90.191 | 0 | 0 | 2 | 0 | -1.34 |
ClCCCl | 1,2-Dichloroethane | -1.374 | 1 | 98.96 | 0 | 0 | 1 | 0 | -1.06 |
CCC(C)(C)Cl | 2-Chloro-2-methylbutane | -2.278 | 1 | 106.596 | 0 | 0 | 1 | 0 | -2.51 |
ClCCBr | 1-Chloro-2-bromoethane | -1.738 | 1 | 143.411 | 0 | 0 | 1 | 0 | -1.32 |
Nc1ccc(cc1)N(=O)=O | p-Nitroaniline | -1.936 | 1 | 138.126 | 1 | 1 | 1 | 69.16 | -2.37 |
OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O | Lactose | 1.071 | 1 | 342.297 | 8 | 2 | 4 | 189.53 | -0.244 |
CCN2c1ncccc1N(CC)C(=O)c3cccnc23 | RTI 2 | -3.125 | 1 | 268.32 | 0 | 3 | 2 | 49.33 | -2.86 |
Clc1ccccc1 | Chlorobenzene | -2.975 | 1 | 112.559 | 0 | 1 | 0 | 0 | -2.38 |
CCCCCCCC=C | 1-Nonene | -3.427 | 1 | 126.243 | 0 | 0 | 6 | 0 | -5.05 |
Brc1ccc(I)cc1 | p-Bromoiodobenzene | -4.754 | 1 | 282.906 | 0 | 1 | 0 | 0 | -4.56 |
CCC(C)(O)CC | 3-Methyl-3-pentanol | -1.308 | 1 | 102.177 | 1 | 0 | 2 | 20.23 | -0.36 |
CCCCCc1ccccc1 | Pentylbenzene | -3.899 | 1 | 148.249 | 0 | 1 | 4 | 0 | -4.64 |
NC(=O)NC1NC(=O)NC1=O | allantoin | 0.652 | 1 | 158.117 | 4 | 1 | 1 | 113.32 | -1.6 |
OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 | Glafenine | -5.052 | 1 | 372.808 | 3 | 3 | 6 | 91.68 | -4.571 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -7.2 |
CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C | testosterone acetate | -4.449 | 1 | 330.468 | 0 | 4 | 1 | 43.37 | -5.184 |
Clc1cccc2ccccc12 | 1-Chloronapthalene | -4.063 | 1 | 162.619 | 0 | 2 | 0 | 0 | -3.93 |
CCN2c1ccccc1N(C)C(=O)c3ccccc23 | RTI 19 | -4.007 | 1 | 252.317 | 0 | 3 | 1 | 23.55 | -4.749 |
CCCCC(C)O | 2-Hexanol | -1.324 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -0.89 |
CCCC1CCCC1 | Propylcyclopentane | -3.16 | 1 | 112.216 | 0 | 1 | 2 | 0 | -4.74 |
CCOC(=O)c1cncn1C(C)c2ccccc2 | Etomidate | -3.359 | 1 | 244.294 | 0 | 2 | 4 | 44.12 | -4.735 |
Oc1ccc(Cl)c(Cl)c1 | 3,4-Dichlorophenol | -3.352 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.25 |
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Cypermethrin | -6.775 | 1 | 416.304 | 0 | 3 | 6 | 59.32 | -8.017 |
c2ccc1ocnc1c2 | Benzoxazole | -2.214 | 2 | 119.123 | 0 | 2 | 0 | 26.03 | -1.16 |
CCCCCO | 1-Pentanol | -1.042 | 1 | 88.15 | 1 | 0 | 3 | 20.23 | -0.6 |
CCN(CC)c1ccccc1 | N,N-Diethylaniline | -3.16 | 1 | 149.237 | 0 | 1 | 3 | 3.24 | -3.03 |
Fc1cccc(F)c1 | 1,3-Difluorobenzene | -2.636 | 1 | 114.094 | 0 | 1 | 0 | 0 | -2 |
ClCCC#N | 3-chloropropionitrile | -0.522 | 1 | 89.525 | 0 | 0 | 1 | 23.79 | -0.29 |
CC(C)(C)Cc1ccccc1 | t-Pentylbenzene | -3.867 | 1 | 148.249 | 0 | 1 | 1 | 0 | -4.15 |
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1 | 5-Ethyl-5-phenylbarbital | -2.272 | 1 | 232.239 | 2 | 2 | 2 | 75.27 | -2.322 |
Clc1ccccc1I | o-Chloroiodobenzene | -4.384 | 1 | 238.455 | 0 | 1 | 0 | 0 | -3.54 |
c2ccc1[nH]nnc1c2 | Benzotriazole | -2.21 | 2 | 119.127 | 1 | 2 | 0 | 41.57 | -0.78 |
CNC(=O)Oc1cccc2CC(C)(C)Oc12 | Carbofuran | -3.05 | 1 | 221.256 | 1 | 2 | 1 | 47.56 | -2.8 |
Cc1cccc(C)c1O | 2,6-Dimethylphenol | -2.589 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.29 |
CC(C)C(C)O | 3-Methyl-2-butanol | -0.954 | 1 | 88.15 | 1 | 0 | 1 | 20.23 | -0.18 |
c1ccccc1C(O)c2ccccc2 | benzhydrol | -3.033 | 1 | 184.238 | 1 | 2 | 2 | 20.23 | -2.55 |
CCCCCCCCCC(=O)OC | Methyl decanoate | -3.316 | 1 | 186.295 | 0 | 0 | 8 | 26.3 | -4.69 |
COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O | Dicapthon | -4.188 | 1 | 297.656 | 0 | 1 | 5 | 70.83 | -4.31 |
CC(C)CBr | 1-Bromo-2-methylpropane | -2.288 | 1 | 137.02 | 0 | 0 | 1 | 0 | -2.43 |
CCI | Iodoethane | -2.066 | 1 | 155.966 | 0 | 0 | 0 | 0 | -1.6 |
CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C | Pirimicarb | -2.34 | 1 | 238.291 | 0 | 1 | 2 | 58.56 | -1.95 |
CCCCCCBr | 1-Bromohexane | -3.012 | 1 | 165.074 | 0 | 0 | 4 | 0 | -3.81 |
CCCC(C)C | 2-Methylpentane | -2.6 | 1 | 86.178 | 0 | 0 | 2 | 0 | -3.74 |
Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F | Tetrafluthrin | -6.339 | 1 | 418.736 | 0 | 2 | 4 | 26.3 | -7.321 |
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl | Metolachlor | -3.431 | 1 | 283.799 | 0 | 1 | 6 | 29.54 | -2.73 |
ON=Cc1ccc(o1)N(=O)=O | nifuroxime | -1.843 | 1 | 156.097 | 1 | 1 | 2 | 88.87 | -2.19 |
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | Fluvalinate | -8.057 | 1 | 502.92 | 1 | 3 | 8 | 71.35 | -8.003 |
Nc1nc[nH]n1 | Amitrole | -0.674 | 1 | 84.082 | 2 | 1 | 0 | 67.59 | 0.522 |
BrC(Br)Br | Tribromomethane | -2.904 | 1 | 252.731 | 0 | 0 | 0 | 0 | -1.91 |
COP(=O)(OC)C(O)C(Cl)(Cl)Cl | Trichlorfon | -1.866 | 1 | 257.437 | 1 | 0 | 3 | 55.76 | -0.22 |
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12 | Phosalone | -5.024 | 1 | 367.816 | 0 | 2 | 7 | 53.6 | -5.233 |
OCc1ccccc1 | Phenylmethanol | -1.699 | 1 | 108.14 | 1 | 1 | 1 | 20.23 | -0.4 |
O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 | Coumatetralyl | -5.194 | 1 | 292.334 | 1 | 4 | 1 | 50.44 | -2.84 |
Oc1ccc(Br)cc1 | 4-Bromophenol | -3.132 | 1 | 173.009 | 1 | 1 | 0 | 20.23 | -1.09 |
CC(C)Br | 2-Bromopropane | -1.949 | 1 | 122.993 | 0 | 0 | 0 | 0 | -1.59 |
CC(C)CC(C)(C)C | 2,2,4-Trimethylpentane | -3.276 | 1 | 114.232 | 0 | 0 | 1 | 0 | -4.74 |
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O | 1,3,5-Trinitrobenzene | -2.324 | 1 | 213.105 | 0 | 1 | 3 | 129.42 | -2.89 |
CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O | Nimetazepam | -3.557 | 1 | 295.298 | 0 | 3 | 2 | 75.81 | -3.796 |
CCC | Propane | -1.553 | 1 | 44.097 | 0 | 0 | 0 | 0 | -1.94 |
Nc1cc(nc(N)n1=O)N2CCCCC2 | Minoxidil | -1.809 | 1 | 209.253 | 2 | 2 | 1 | 95.11 | -1.989 |
Nc2cccc3nc1ccccc1cc23 | 1-aminoacridine | -3.542 | 1 | 194.237 | 1 | 3 | 0 | 38.91 | -4.22 |
c1ccc2cc3c4cccc5cccc(c3cc2c1)c45 | Benzo(k)fluoranthene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.49 |
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl | Dicofol | -6.268 | 1 | 370.49 | 1 | 2 | 2 | 20.23 | -5.666 |
C1Cc2cccc3cccc1c23 | Acenapthene | -3.792 | 2 | 154.212 | 0 | 3 | 0 | 0 | -4.63 |