| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity | 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 et 3.0 < nCar < 5.0 ou 7.0 < H% < 10.0 et 0.874 < Ui < 3.43 ou nRCOOH = 33.0 et 1.0 < nHet < 8.0 ou 6.24 < Sv < 6.244 ou nCs = 12.0 et 0.077 < X% ou 23.0 < nC < 24.0 |
51.69 | 458 | 570 | 774 | |
| 2 | Floral | 3.0 < nHet ou nR03 = 1.0 et 9.0 < nCL < 27.0 et 1.141 < Ui < 3.889 ou 4.824 < Sv < 4.843 ou 11.0 < N% < 12.0 et 0.04 < X% < 0.263 ou MW = 143.2 et 18.0 < nAT < 70.0 |
40.58 | 375 | 476 | 823 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nCar | number of aromatic C(sp2) | Functional group counts | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | Basic descriptors | |
| nAT | number of atoms | Constitutional indices | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | Basic descriptors | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| nC | number of Carbon atoms | Constitutional indices | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| Ui | unsaturation index | Molecular properties | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors |