| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Citrus ou Fruity ou Woody |
3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 ou 0.021 < X% < 0.056 et nCrt < 3.0 et 9.0 < nOHs < 26.0 ou 3.719 < Ui et nHet < 8.0 et 11.0 < nR=Cp < 173.0 |
55.33 | 653 | 815 | 1018 | |
| 2 | Citrus ou Fruity ou Woody |
3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 ou 0.021 < X% < 0.056 et 9.0 < nOHs < 26.0 ou 3.719 < Ui et nHet < 8.0 et nCrt < 3.0 et 11.0 < nR=Cp < 173.0 |
55.33 | 653 | 815 | 1018 | |
| 3 | Fruity ou Waxy ou Woody |
3.0 < N% et 1.014 < Ui < 3.299 ou 0.021 < X% < 0.054 et 6.0 < H% < 24.0 ou 4.0 < nO < 37.0 et 1.0 < nCsp2 < 4.0 et 14.0 < nCs < 42.0 ou 4.76 < Sv < 5.059 ou nRCOOH = 33.0 ou 0.348 < TPSA(Tot) < 0.416 |
55.21 | 688 | 808 | 1126 | |
| 4 | Fruity ou Vanilin ou Woody |
4.96 < Sv < 6.241 ou 2.0 < nR03 et 1.0 < nCsp2 < 4.0 et 1.176 < Ui ou 0.021 < X% < 0.05 et 11.0 < nR=Cp < 117.0 et 9.0 < nOHs < 26.0 ou nRCOOH = 33.0 ou 2.0 < nArCOOR < 35.0 et nHet < 8.0 |
53.73 | 662 | 782 | 1112 | |
| 5 | Fruity ou Vanilin ou Waxy |
3.0 < N% < 13.0 et 0.114 < X% < 0.314 et 1.0 < nCsp2 < 4.0 ou 4.76 < Sv < 4.908 ou 117.0 < nR=Cp < 173.0 et 1.0 < nR03 et 1.014 < Ui < 3.551 ou nRCOOH = 9.0 ou 3.729 < TPSA(Tot) |
52.83 | 550 | 645 | 946 | |
| 6 | Fruity ou Vanilin |
1.0 < nHet < 8.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 < 8.0 et 1.014 < Ui < 3.43 ou 6.24 < Sv < 6.244 ou 23.0 < nC < 24.0 ou nCs = 12.0 ou nRCOOH = 33.0 et 0.077 < X% |
51.47 | 455 | 594 | 745 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| nCrt | number of ring tertiary C(sp3) | Functional group counts | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| nO | number of Oxygen atoms | Constitutional indices | Basic descriptors | |
| nArCOOR | number of esters (aromatic) | Functional group counts | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| nOHs | number of secondary alcohols | Functional group counts | Basic descriptors | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | 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 |