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
|
|---|---|---|---|---|---|---|---|---|---|
CCOC=O | Ethyl formate | -0.402 | 1 | 74.079 | 0 | 0 | 2 | 26.3 | 0.15 |
CN(C)c1ccccc1 | N,N-Dimethylaniline | -2.542 | 1 | 121.183 | 0 | 1 | 1 | 3.24 | -1.92 |
C1CCC2CCCCC2C1 | Decalin | -3.715 | 2 | 138.254 | 0 | 2 | 0 | 0 | -5.19 |
CCCCS | Butanethiol | -1.676 | 1 | 90.191 | 1 | 0 | 2 | 0 | -2.18 |
c1ccc2c(c1)c3cccc4ccc5cccc2c5c43 | Benzo(e)pyrene | -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -7.8 |
ClC(=C(Cl)Cl)Cl | Tetrachloroethylene | -3.063 | 1 | 165.834 | 0 | 0 | 0 | 0 | -2.54 |
CCC(=O)CC | 3-Pentanone | -0.912 | 1 | 86.134 | 0 | 0 | 2 | 17.07 | -0.28 |
C=CC#N | Acrylonitrile | -0.354 | 1 | 53.064 | 0 | 0 | 0 | 23.79 | 0.15 |
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | Flumethasone | -3.539 | 1 | 410.457 | 3 | 4 | 2 | 94.83 | -5.613 |
CCCCC(=O)C | 2-Hexanone | -1.2 | 1 | 100.161 | 0 | 0 | 3 | 17.07 | -0.8 |
CCNc1nc(NC(C)(C)C)nc(OC)n1 | Terbumeton | -3.505 | 1 | 225.296 | 2 | 1 | 4 | 71.96 | -3.239 |
CCCCC(C)CC | 3-Methylheptane | -3.308 | 1 | 114.232 | 0 | 0 | 4 | 0 | -5.16 |
BrCCBr | 1,2-Dibromoethane | -2.102 | 1 | 187.862 | 0 | 0 | 1 | 0 | -1.68 |
CNC(=O)Oc1ccccc1C(C)C | Isoprocarb | -2.734 | 1 | 193.246 | 1 | 1 | 2 | 38.33 | -2.863 |
O=C1NCCN1c2ncc(s2)N(=O)=O | Niridazole | -1.948 | 1 | 214.206 | 1 | 2 | 2 | 88.37 | -3.22 |
C1c2ccccc2c3ccc4ccccc4c13 | Benzo(a)fluorene | -5.189 | 2 | 216.283 | 0 | 4 | 0 | 0 | -6.68 |
COc1ccccc1Cl | 2-Chloroanisole | -2.912 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.46 |
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl | Bromophos | -5.604 | 1 | 366 | 0 | 1 | 4 | 27.69 | -6.09 |
ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O | Quinonamid | -3.988 | 1 | 332.57 | 1 | 2 | 3 | 63.24 | -5.03 |
ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | P,P'-DDD | -6.008 | 1 | 320.046 | 0 | 2 | 3 | 0 | -7.2 |
COC(=O)C=C | Methyl acrylate | -0.878 | 1 | 86.09 | 0 | 0 | 1 | 26.3 | -0.22 |
CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2 | Chloroxuron | -4.477 | 1 | 290.75 | 1 | 2 | 3 | 41.57 | -4.89 |
N(=Nc1ccccc1)c2ccccc2 | Azobenzene | -4.034 | 2 | 182.226 | 0 | 2 | 2 | 24.72 | -4.45 |
CC(C)c1ccc(C)cc1 | 4-Isopropyltoluene | -3.617 | 1 | 134.222 | 0 | 1 | 1 | 0 | -3.77 |
Oc1c(Cl)cccc1Cl | 2,6-Dichlorophenol | -3.012 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.79 |
OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O | Sucrose | 0.31 | 1 | 342.297 | 8 | 2 | 5 | 189.53 | 0.79 |
OC1C(O)C(O)C(O)C(O)C1O | d-inositol | -0.887 | 1 | 180.156 | 6 | 1 | 0 | 121.38 | 0.35 |
Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O | Dyphylline | -0.847 | 1 | 254.246 | 2 | 2 | 3 | 102.28 | -0.17 |
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O | Chloramphenicol | -2.613 | 1 | 323.132 | 3 | 1 | 6 | 112.7 | -2.111 |
CCC(O)(CC)CC | 3-Ethyl-3-pentanol | -1.663 | 1 | 116.204 | 1 | 0 | 3 | 20.23 | -0.85 |
CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O | Epitostanol | -4.545 | 1 | 306.515 | 1 | 5 | 0 | 20.23 | -5.41 |
Brc1ccccc1Br | 1,2-Dibromobenzene | -4.172 | 1 | 235.906 | 0 | 1 | 0 | 0 | -3.5 |
Oc1c(Cl)cc(Cl)cc1Cl | 2,4,6-Trichlorophenol | -3.648 | 1 | 197.448 | 1 | 1 | 0 | 20.23 | -2.34 |
CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O | oryzalin | -3.784 | 1 | 346.365 | 1 | 1 | 8 | 149.68 | -5.16 |
C2c1ccccc1N(CCF)C(=O)c3ccccc23 | RTI 20 | -3.663 | 1 | 255.292 | 0 | 3 | 2 | 20.31 | -4.799 |
CC(C)C(=O)C(C)C | 2,4-Dimethyl-3-pentanone | -1.752 | 1 | 114.188 | 0 | 0 | 2 | 17.07 | -1.3 |
O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C | 5-(3-Methyl-2-butenyl)-5-isoPrbarbital | -2.465 | 1 | 238.287 | 2 | 1 | 3 | 75.27 | -2.593 |
c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC) | gentisin | -1.292 | 1 | 262.261 | 2 | 3 | 1 | 75.99 | -2.943 |
Cn1cnc2n(C)c(=O)n(C)c(=O)c12 | Caffeine | -1.498 | 1 | 194.194 | 0 | 2 | 0 | 61.82 | -0.876 |
CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45 | Spironolactone | -3.842 | 1 | 416.583 | 0 | 5 | 1 | 60.44 | -4.173 |
Cc1ccc(O)cc1C | 3,4-Dimethylphenol | -2.621 | 1 | 122.167 | 1 | 1 | 0 | 20.23 | -1.38 |
O(c1ccccc1)c2ccccc2 | Diphenyl ether | -4.254 | 2 | 170.211 | 0 | 2 | 2 | 9.23 | -3.96 |
Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl | 2,2',4,4',5,5'-PCB | -7.343 | 1 | 360.882 | 0 | 2 | 1 | 0 | -8.56 |
NC(=O)c1cccnc1 | nicotinamide | -0.964 | 1 | 122.127 | 1 | 1 | 1 | 55.98 | 0.61 |
Sc1ccccc1 | Thiophenol | -2.758 | 1 | 110.181 | 1 | 1 | 0 | 0 | -2.12 |
CNC(=O)Oc1cc(C)cc(C)c1 | XMC | -2.688 | 1 | 179.219 | 1 | 1 | 1 | 38.33 | -2.581 |
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | Chlordane | -6.039 | 1 | 409.782 | 0 | 3 | 0 | 0 | -6.86 |
CSSC | Dimethyldisulfide | -1.524 | 1 | 94.204 | 0 | 0 | 1 | 0 | -1.44 |
NC(=O)c1ccccc1 | Benzamide | -1.501 | 1 | 121.139 | 1 | 1 | 1 | 43.09 | -0.96 |
Clc1ccccc1Br | o-Chlorobromobenzene | -3.84 | 1 | 191.455 | 0 | 1 | 0 | 0 | -3.19 |
COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O | Monotropitoside | -1.493 | 1 | 446.405 | 6 | 3 | 6 | 184.6 | -0.742 |
CCCCC(O)CC | 3-Heptanol | -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.47 |
CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 | RTI 15 | -3.891 | 1 | 268.32 | 1 | 3 | 1 | 58.12 | -4.554 |
Oc1cc(Cl)cc(Cl)c1 | 3,5-Dichlorophenol | -3.428 | 1 | 163.003 | 1 | 1 | 0 | 20.23 | -1.34 |
Cc1cccc2c1ccc3ccccc32 | 1-Methylphenanthrene | -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.85 |
CCCCC(CC)CO | 2-Ethyl-1-hexanol | -2.089 | 1 | 130.231 | 1 | 0 | 5 | 20.23 | -2.11 |
CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl | Diallate | -3.827 | 1 | 270.225 | 0 | 0 | 4 | 20.31 | -4.286 |
Cc1ccccc1 | Toluene | -2.713 | 1 | 92.141 | 0 | 1 | 0 | 0 | -2.21 |
Clc1cccc(n1)C(Cl)(Cl)Cl | Nitrapyrin | -3.833 | 1 | 230.909 | 0 | 1 | 0 | 12.89 | -3.76 |
C1CCC=CCC1 | Cycloheptene | -2.599 | 2 | 96.173 | 0 | 1 | 0 | 0 | -3.18 |
CN(C)C(=S)SSC(=S)N(C)C | Thiram | -2.444 | 1 | 240.444 | 0 | 0 | 0 | 6.48 | -3.9 |
COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O | Griseofulvin | -3.328 | 1 | 352.77 | 0 | 3 | 3 | 71.06 | -3.246 |
CCCCCCCCCCO | 1-Decanol | -2.814 | 1 | 158.285 | 1 | 0 | 8 | 20.23 | -3.63 |
CCC(C)(C)CC | 3,3-Dimethylpentane | -2.938 | 1 | 100.205 | 0 | 0 | 2 | 0 | -4.23 |
CNC(=O)C(C)SCCSP(=O)(OC)(OC) | vamidothion | -1.446 | 1 | 287.343 | 1 | 0 | 8 | 64.63 | 1.144 |
Oc1cc(Cl)c(Cl)c(Cl)c1Cl | 2,3,4,5-Tetrachlorophenol | -4.335 | 1 | 231.893 | 1 | 1 | 0 | 20.23 | -3.15 |
CCCC=O | Butyraldehyde | -0.749 | 1 | 72.107 | 0 | 0 | 2 | 17.07 | -0.01 |
CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O | dexamethasone acetate | -3.933 | 1 | 434.504 | 2 | 4 | 3 | 100.9 | -4.9 |
CCCC | Butane | -1.907 | 1 | 58.124 | 0 | 0 | 1 | 0 | -2.57 |
COc1ccccc1O | o-Methoxyphenol | -1.941 | 1 | 124.139 | 1 | 1 | 1 | 29.46 | -1.96 |
CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14 | Fluoromethalone | -3.507 | 1 | 376.468 | 2 | 4 | 1 | 74.6 | -4.099 |
ClC(Cl)C(Cl)(Cl)Cl | Pentachloroethane | -3.382 | 1 | 202.295 | 0 | 0 | 0 | 0 | -2.6 |
CCOC(=O)c1ccccc1C(=O)OCC | Diethyl phthalate | -3.016 | 1 | 222.24 | 0 | 1 | 4 | 52.6 | -2.35 |
CC(C)CO | 2-Methylpropan-1-ol | -0.672 | 1 | 74.123 | 1 | 0 | 1 | 20.23 | 0.1 |
CC(C)Cc1ccccc1 | Isobutylbenzene | -3.57 | 1 | 134.222 | 0 | 1 | 2 | 0 | -4.12 |
ICI | Diiodomethane | -2.958 | 1 | 267.835 | 0 | 0 | 0 | 0 | -2.34 |
CCCC(O)CCC | 4-Heptanol | -1.678 | 1 | 116.204 | 1 | 0 | 4 | 20.23 | -1.4 |
CCCCCOC(=O)C | Pentyl acetate | -1.833 | 1 | 130.187 | 0 | 0 | 4 | 26.3 | -1.89 |
Oc1c(Cl)c(Cl)cc(Cl)c1Cl | 2,3,5,6-Tetrachlorophenol | -4.203 | 1 | 231.893 | 1 | 1 | 0 | 20.23 | -3.37 |
CCCc1ccccc1 | Propylbenzene | -3.281 | 1 | 120.195 | 0 | 1 | 2 | 0 | -3.37 |
FC(F)(Cl)C(F)(F)Cl | 1,2-Dichlorotetrafluoroethane | -2.697 | 1 | 170.92 | 0 | 0 | 1 | 0 | -2.74 |
CC=CC=O | 2-butenal | -0.604 | 1 | 70.091 | 0 | 0 | 1 | 17.07 | 0.32 |
CN(C)C(=O)N(C)C | tetramethylurea | -0.495 | 1 | 116.164 | 0 | 0 | 0 | 23.55 | 0.94 |
Cc1cc(C)c(C)cc1C | 1,2,4,5-Tetramethylbenzene | -3.664 | 1 | 134.222 | 0 | 1 | 0 | 0 | -4.59 |
CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C | norethindrone acetate | -4.241 | 1 | 340.463 | 0 | 4 | 1 | 43.37 | -4.8 |
CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O | Ditalimfos | -3.992 | 1 | 299.288 | 0 | 2 | 5 | 55.84 | -3.35 |
c1ccccc1NC(=O)c2c(O)cccc2 | salicylanilide | -3.782 | 1 | 213.236 | 2 | 2 | 2 | 49.33 | -3.59 |
CCN(CC)C(=S)SCC(Cl)=C | Sulfallate | -3.254 | 1 | 223.794 | 0 | 0 | 4 | 3.24 | -3.39 |
ClCC | Chloroethane | -1.165 | 1 | 64.515 | 0 | 0 | 0 | 0 | -1.06 |
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C | Mefluidide | -3.165 | 1 | 310.297 | 2 | 1 | 3 | 75.27 | -3.24 |
O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3 | Piperine | -3.659 | 1 | 285.343 | 0 | 3 | 3 | 38.77 | -3.46 |
CC/C=C\C | cis-2-Pentene | -2.076 | 1 | 70.135 | 0 | 0 | 1 | 0 | -2.54 |
CNC(=O)ON=C(CSC)C(C)(C)C | thiofanox | -2.7 | 1 | 218.322 | 1 | 0 | 3 | 50.69 | -1.62 |
O=C2NC(=O)C1(CCCCCCC1)C(=O)N2 | Cyclooctyl-5-spirobarbituric acid | -2.284 | 1 | 224.26 | 2 | 2 | 0 | 75.27 | -2.982 |
c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1 | butacarb | -4.642 | 1 | 263.381 | 1 | 1 | 1 | 38.33 | -4.24 |
Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3 | Eriodictyol | -3.152 | 1 | 288.255 | 4 | 3 | 1 | 107.22 | -3.62 |
O=C(c1ccccc1)c2ccccc2 | Benzophenone | -3.612 | 1 | 182.222 | 0 | 2 | 2 | 17.07 | -3.12 |
CCCCCCCCCCCCCCCCCCCC | Eicosane | -7.576 | 1 | 282.556 | 0 | 0 | 17 | 0 | -8.172 |
N(Nc1ccccc1)c2ccccc2 | hydrazobenzene | -3.492 | 2 | 184.242 | 2 | 2 | 3 | 24.06 | -2.92 |
CCC(CC)CO | 2-Ethyl-1-butanol | -1.381 | 1 | 102.177 | 1 | 0 | 3 | 20.23 | -1.17 |
Subsets and Splits