| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Camphor ou Fruity ou Herbaceous |
136.26 < MW < 158.22 ou 12.0 < nCL < 17.0 ou nArNHR < 3.0 ou 2.913 < TPSA(Tot) < 3.291 et 19.0 < nAT < 56.0 et 0.348 < Ui < 3.471 ou 7.0 < nOHs < 12.0 et 8.0 < nArCOOR < 26.0 ou nRCOOH = 33.0 et 15.0 < nO < 55.0 |
57.28 | 810 | 881 | 1343 | |
| 2 | Fruity ou Waxy ou Woody |
1.0 < nHet < 8.0 et 5.0 < H% < 24.0 et 2.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 ou 4.76 < Sv < 5.32 et 1.199 < Ui < 3.746 ou nRCOOH = 33.0 et 100.18 < MW < 340.66 ou nC = 28.0 ou nR=Cp = 8.0 |
55.59 | 705 | 808 | 1165 | |
| 3 | Citrus ou Fruity ou Woody |
1.0 < nHet < 8.0 et 10.0 < nCs < 37.0 ou 20.5 < H% < 24.0 et 1.0 < nCsp2 ou 4.787 < Sv < 5.059 et 1.0 < N% < 13.0 et 1.174 < Ui < 3.746 ou nRCOOH = 33.0 et nCrt < 3.0 ou nArCOOR = 30.0 |
55.49 | 682 | 815 | 1096 | |
| 4 | Fruity ou Spicy ou Woody |
5.159 < Sv < 8.424 et 1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 et nCrt = 3.0 ou nR03 = 1.0 et 6.0 < H% < 24.0 et 11.0 < nR=Cp < 122.0 et 0.245 < Ui < 3.746 ou 22.0 < nCL < 23.0 ou 2.0 < nRCOOH < 42.0 |
54.87 | 754 | 840 | 1288 | |
| 5 | Fruity ou Minty ou Woody |
150.24 < MW < 236.39 ou nArNHR = 3.0 et 12.0 < nCs < 37.0 et nCar < 5.0 ou 21.0 < H% < 24.0 et 1.0 < nCsp2 < 4.0 ou 4.787 < Sv < 5.059 ou 0.348 < TPSA(Tot) < 0.485 et nHet < 8.0 et 1.0 < nR03 |
54.66 | 686 | 808 | 1133 | |
| 6 | Fruity ou Vanilin ou Waxy |
1.0 < nHet < 8.0 et 2.0 < N% < 13.0 et 0.114 < X% < 0.314 et 1.0 < nCsp2 < 4.0 et 1.0 < nR03 < 8.0 et nCrt = 3.0 ou 4.76 < Sv < 4.908 ou 117.0 < nR=Cp < 173.0 et 1.014 < Ui < 3.551 ou 74.0 < nAT < 78.0 |
53.97 | 536 | 645 | 884 | |
| 7 | 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 | |
| 8 | Fruity ou Spicy ou Waxy |
0.074 < X% < 0.314 et 1.0 < nCsp2 et 0.713 < Ui < 3.551 ou 4.76 < Sv < 4.81 et 98.16 < MW < 268.54 et 1.0 < nR03 ou 107.0 < nR=Cp < 173.0 et 7.0 < H% < 24.0 ou nRCOOH = 9.0 et nHet < 8.0 |
53.57 | 615 | 726 | 1037 | |
| 9 | Fruity ou Spicy ou Waxy |
0.074 < X% < 0.314 et 1.0 < nCsp2 et 1.0 < nR03 et 0.713 < Ui < 3.551 ou 4.76 < Sv < 4.81 et 98.16 < MW < 268.54 ou 107.0 < nR=Cp < 173.0 et 7.0 < H% < 24.0 ou nRCOOH = 9.0 et nHet < 8.0 |
53.57 | 615 | 726 | 1037 | |
| 10 | 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 | |
| 11 | Floral ou Oily ou Pineapple |
0.08 < X% < 0.31 et 0.067 < TPSA(Tot) ou 1.141 < Ui < 1.671 et 123.22 < MW < 410.8 ou nR=Cp = 16.0 et 1.0 < N% ou 10.0 < nHet < 11.0 et 18.0 < nCs < 63.0 |
48.66 | 620 | 704 | 1190 | |
| 12 | Ethereal ou Floral ou Oily |
210.3 < MW < 396.78 ou H% = 11.0 ou 0.04 < X% < 0.212 ou nArOH < 4.0 |
48.15 | 730 | 787 | 1459 | |
| 13 | Floral ou Minty ou Oily |
154.28 < MW < 158.22 ou 4.787 < Sv < 5.127 ou nHet = 5.0 ou 13.0 < H% < 36.0 ou X% = 0.263 ou nCs = 15.0 ou 0.701 < Ui < 0.786 et 16.0 < nO |
46.96 | 649 | 721 | 1310 | |
| 14 | Camphor ou Floral ou Oily |
4.74 < Sv < 7.929 et 20.0 < nO et 0.245 < Ui < 3.921 ou nAT = 20.0 ou 0.053 < X% < 0.067 et 16.0 < nAB ou 98.11 < MW < 98.16 ou 1.0 < nR07 |
46.1 | 686 | 718 | 1456 | |
| 15 | Ethereal ou Floral ou Winey |
0.048 < X% < 0.304 et 14.0 < nR=Cp < 69.0 et 1.077 < Ui < 3.889 ou 8.0 < H% < 30.0 et N% < 12.0 ou nC = 9.0 ou 2.889 < TPSA(Tot) < 3.228 |
44.7 | 638 | 685 | 1380 | |
| 16 | Floral ou Minty ou Nut |
X% < 0.212 et nArOH = 5.0 et 14.0 < nOHs ou 4.787 < Sv < 5.059 ou 11.0 < N% < 13.0 ou 9.0 < nR=Cp < 10.0 et 16.0 < nO < 48.0 ou 10.0 < nHet < 11.0 ou 36.0 < nRCOOH < 42.0 et 16.0 < nCs < 58.0 |
44.22 | 494 | 584 | 1027 | |
| 17 | Floral ou Minty ou Winey |
16.0 < nO < 48.0 et 12.0 < nArCOOR < 34.0 et 14.0 < nOHs et 0.878 < Ui < 3.669 ou 4.798 < Sv < 5.042 ou 31.0 < H% < 36.0 ou N% = 15.0 ou nR=Cp = 10.0 et 17.0 < nAT < 75.0 ou 126.17 < MW < 126.22 |
43.93 | 587 | 638 | 1285 | |
| 18 | Floral ou Minty ou Winey |
16.0 < nO < 48.0 et 12.0 < nArCOOR < 34.0 et 14.0 < nOHs et 0.878 < Ui < 3.669 ou 4.798 < Sv < 5.042 ou 31.0 < H% < 36.0 et 17.0 < nAT < 71.0 ou 126.17 < MW < 126.22 ou N% = 15.0 ou nR=Cp = 10.0 |
43.93 | 587 | 638 | 1285 | |
| 19 | Caramelic ou Floral ou Minty |
3.0 < nHet ou nR03 = 1.0 et 9.0 < nCL < 27.0 ou 4.824 < Sv < 4.843 et 18.0 < nAT et X% < 0.263 et 0.878 < Ui < 3.889 ou 212.32 < MW < 212.37 ou 9.0 < nR=Cp < 10.0 et 11.0 < nRCOOH |
43.31 | 473 | 588 | 977 | |
| 20 | Caramelic ou Floral ou Nut |
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 ou 79.0 < nR=Cp < 84.0 |
42.57 | 433 | 565 | 885 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nC | number of Carbon atoms | Constitutional indices | 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 | |
| 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 | |
| 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 | |
| nCrt | number of ring tertiary C(sp3) | Functional group counts | Basic descriptors | |
| nR07 | number of 7-membered rings | Ring descriptors | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors |