Table 2 Molecular substructures corresponding to features
Feature | Substructure | Description | SMILES |
|---|---|---|---|
80 |
| 2,3-Dimethylindazole | Cc1c2ccccc2nn1C |
| Â |
| (1S,2S)-1-cyclohexyl-2-(methylamino)propan-1-ol | ccc(cc)[C@H](O)[C@H](C)NC |
| Â |
| 2-isopropoxypropane | C[C@H](C)Oc(c)c |
| Â |
| Acetohydrazide | cC(= O)NN |
| Â |
| Pentan-3-ol | CCC(O)CC |
464 |
| 2,3-Dichloro-4-methylanisole | COc1ccc(C)c(Cl)c1Cl |
| Â |
| 4-Ethyl-3-methylene-1,2,3,4-tetrahydroquinoline | cc1cNc2ccccc2C1CC |
| Â |
| Ethenamine | ccn |
| Â |
| Methylhydrazine | CNN |
| Â |
| 1,2-dimethoxy-4-methylbenzene | cc1ccc(OC)c(OC)c1 |
| Â |
| 2-ethyl-3,5-dimethylbenzene-1,4-diol | CCc1c(O)cc(C)c(O)c1C |
| Â |
| (Z)-3-choloro-4-fluoropenta-1,3-diene | ccc(Cl)c(c)F |
| Â |
| 1-chloro-3-methylbenzene | Cc1cccc(Cl)c1 |
| Â |
| 2,3-dichloro-1-methoxy-4-methyldbenzene | COc1ccc(C)c(Cl)c1Cl |
| Â |
| 1-(4-chloro-2-methylphenyl)pyrrolidine | cn(c)-c1ccc(Cl)cc1C |
| Â |
| Trimethoxy(methyl)silane | CO[Si](C)(OC)OC |
| Â |
| 3-hydroxy-2-(1-hydroxypropyl)pentanoic acid | CCC(O)C(C(= O)O)C(O)CC |
