| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Woody |
1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 et 6.0 < nOHs < 23.0 ou 20.5 < H% < 24.0 et 2.0 < N% < 13.0 et 1.0 < nR03 ou 0.021 < X% < 0.037 et 4.94 < Sv < 8.424 ou 2.0 < nRCOOH < 42.0 ou nArCOOR = 30.0 |
53.0 | 643 | 759 | 1097 | |
| 2 | Fruity ou Vanilin |
1.0 < nHet < 8.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 et 9.0 < nOHs < 26.0 ou 6.24 < Sv < 6.244 ou 23.0 < nC < 24.0 ou nRCOOH = 33.0 et 0.079 < X% |
51.48 | 450 | 594 | 730 | |
| 3 | Fruity ou Spicy |
2.0 < nR03 < 8.0 et nArOH = 5.0 ou nHet = 1.0 et 2.0 < N% < 13.0 et 0.043 < X% < 0.073 et 1.0 < nCsp2 < 4.0 ou nSH = 14.0 et 0.573 < Ui < 3.43 ou 51.0 < nAB < 52.0 ou nRCOOH = 9.0 |
49.56 | 511 | 675 | 867 | |
| 4 | Fruity | 5.131 < Sv < 8.792 et 1.0 < nHet < 8.0 et 2.0 < N% < 18.0 et 0.114 < X% et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 < 8.0 |
49.12 | 423 | 570 | 714 | |
| 5 | Floral ou Minty |
X% < 0.212 et nArOH = 5.0 et 14.0 < nOHs et 0.878 < Ui < 3.701 ou 4.787 < Sv < 5.059 ou nR=Cp = 10.0 et 16.0 < nO < 60.0 ou 54.0 < nAT < 56.0 ou 10.0 < nHet < 11.0 ou 36.0 < nRCOOH < 42.0 |
43.22 | 459 | 540 | 981 | |
| 6 | Floral ou Winey |
23.0 < nAT < 62.0 et 0.08 < X% < 0.295 et 3.0 < nPyridines ou 134.19 < MW < 150.19 et 22.0 < nCs ou 4.798 < Sv < 4.898 et 18.0 < nAB et 11.0 < nR=Cp < 12.0 ou 1.141 < Ui < 1.224 |
42.68 | 484 | 575 | 1043 | |
| 7 | Floral ou Piney |
16.0 < nO < 48.0 et 13.0 < H% et 0.048 < X% < 0.216 ou 4.787 < Sv < 5.059 et 7.0 < nCL < 21.0 ou 142.27 < MW < 143.2 ou 54.0 < nAT < 56.0 ou 33.0 < nArCOOR < 34.0 et 9.0 < nC < 26.0 et 0.878 < Ui |
42.46 | 400 | 503 | 839 | |
| 8 | Floral ou Nut |
33.0 < nAT < 50.0 ou 3.0 < nHet et 0.045 < X% < 0.216 ou 4.787 < Sv < 4.983 et 16.0 < nCs < 58.0 ou 11.0 < N% < 13.0 et 16.0 < nO < 60.0 et 11.0 < nR=Cp < 100.0 et 0.878 < Ui < 3.889 |
41.69 | 414 | 520 | 887 | |
| 9 | Floral ou Nut |
33.0 < nAT < 50.0 ou 3.0 < nHet et 0.045 < X% < 0.216 ou 4.787 < Sv < 4.983 et 16.0 < nO < 60.0 et 16.0 < nCs < 58.0 ou 11.0 < N% < 13.0 et 11.0 < nR=Cp < 100.0 et 0.878 < Ui < 3.889 |
41.69 | 414 | 520 | 887 | |
| 10 | Caramelic ou Floral |
5.0 < nHet < 15.0 et 4.0 < nArNHR ou 2.949 < Ui < 3.373 et 0.045 < X% < 0.262 ou 142.27 < MW < 143.2 ou 4.787 < Sv < 5.042 ou nCs = 25.0 et 7.0 < nCL < 27.0 |
41.17 | 408 | 524 | 875 | |
| 11 | Ethereal ou Floral |
N% < 10.0 et 0.04 < X% < 0.212 ou nC = 18.0 ou H% = 17.5 ou nArOH < 4.0 |
40.07 | 545 | 612 | 1293 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| nC | number of Carbon atoms | Constitutional indices | Basic descriptors | |
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | 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 | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors |