| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Herbaceous ou Waxy ou Woody |
1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 |
61.55 | 879 | 1022 | 1285 | |
| 2 | Fruity ou Oily ou Spicy ou Woody |
1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 et 10.0 < nCs < 37.0 et 0.245 < Ui < 3.465 |
56.02 | 758 | 980 | 1131 | |
| 3 | Fruity ou Herbaceous ou Vanilin ou Waxy |
0.114 < X% < 0.314 et 1.0 < nR03 et 0.874 < Ui < 3.551 |
55.97 | 684 | 894 | 1012 | |
| 4 | Citrus ou Fruity ou Leafy ou Woody |
4.939 < Sv < 8.408 et 7.0 < H% < 24.0 et 1.0 < nCsp2 < 3.0 et 1.174 < Ui < 3.523 |
54.48 | 687 | 861 | 1087 | |
| 5 | Fruity ou Musk ou Spicy ou Woody |
5.131 < Sv < 8.597 et 1.0 < nCsp2 et 2.0 < nR03 < 8.0 |
49.29 | 594 | 875 | 924 | |
| 6 | Fruity | 7.0 < nHet < 8.0 ou nArNHR = 3.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 3.0 |
46.66 | 434 | 570 | 794 | |
| 7 | Earthy ou Ethereal ou Floral ou Winey |
100.23 < MW et 15.0 < nO < 54.0 et 0.043 < X% < 0.295 et 1.141 < Ui < 3.889 |
45.23 | 631 | 749 | 1277 | |
| 8 | Earthy ou Ethereal ou Floral ou Woody |
0.04 < X% < 0.212 | 44.86 | 586 | 837 | 1055 | |
| 9 | Ethereal ou Floral ou Leafy ou Winey |
20.0 < nAB < 66.0 et 0.083 < X% < 0.304 et 1.252 < Ui |
43.86 | 568 | 735 | 1128 | |
| 10 | Earthy ou Floral ou Medicinal ou Winey |
17.0 < nAT < 62.0 et 1.0 < nHet < 15.0 et 12.0 < nArCOOR < 34.0 et 14.0 < nOHs |
43.71 | 577 | 675 | 1222 | |
| 11 | Floral ou Medicinal ou Minty ou Winey |
15.0 < nO < 48.0 et 9.0 < nCL < 27.0 et 12.0 < nOHs < 31.0 et 0.73 < Ui < 3.669 |
43.24 | 602 | 672 | 1322 | |
| 12 | Camphor ou Floral ou Root ou Winey |
16.0 < nO < 48.0 et 18.0 < nCs et 3.0 < nCar < 7.0 et 0.245 < Ui < 3.669 |
41.82 | 591 | 649 | 1355 | |
| 13 | Floral ou Minty ou Piney ou Winey |
22.0 < nAT < 62.0 et 7.0 < nSH et 3.0 < nPyridines et 1.055 < Ui |
41.07 | 529 | 663 | 1154 | |
| 14 | Caramelic ou Floral ou Nut |
5.283 < Sv et 3.0 < nHet < 15.0 et 8.5 < H% < 36.0 et X% < 0.261 |
38.06 | 373 | 565 | 788 | |
| 15 | Camphor ou Caramelic ou Floral ou Nut |
5.295 < Sv et X% < 0.229 et 5.0 < nR=Cp < 69.0 et 4.0 < nArNHR |
37.96 | 399 | 625 | 825 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| nCar | number of aromatic C(sp2) | Functional group counts | Basic descriptors | |
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| nOHs | number of secondary alcohols | Functional group counts | Basic descriptors | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| nAT | number of atoms | Constitutional indices | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | Basic descriptors | |
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| nArCOOR | number of esters (aromatic) | Functional group counts | Basic descriptors | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| nArNHR | number of secondary amines (aromatic) | Functional group counts | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| nSH | number of thiols | Functional group counts | Basic descriptors | |
| nAB | number of aromatic bonds | Constitutional indices | Basic descriptors | |
| Ui | unsaturation index | Molecular properties | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| nO | number of Oxygen atoms | Constitutional indices | Basic descriptors | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors |