| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | 8.0 < animal | nBM = 10.0 et RBN < 0.0 |
100.0 | 3 | 3 | 3 | |
| 2 | vegetable < 1.0 et 7.0 < woody |
1.133 < Mi < 1.134 et nH = 28.0 |
100.0 | 3 | 3 | 3 | |
| 3 | dusty < 3.0 et 7.0 < woody |
1.133 < Mi < 1.134 et nH = 28.0 |
100.0 | 3 | 3 | 3 | |
| 4 | 2.0 < coniferous < 3.0 et 3.0 < powdery |
1.127 < Mi < 1.13 et 3.0 < nCIC |
100.0 | 3 | 3 | 3 | |
| 5 | 2.0 < coniferous < 3.0 et 3.0 < powdery |
37.5 < C% < 38.6 et 3.0 < nCIC |
100.0 | 3 | 3 | 3 | |
| 6 | coniferous = 1.0 et 7.0 < woody |
1.133 < Mi et 1.0 < nR07 |
100.0 | 3 | 3 | 3 | |
| 7 | 1.0 < smoky < 2.0 et 7.0 < woody |
nBM = 2.0 et 1.0 < nR07 |
100.0 | 3 | 3 | 3 | |
| 8 | medicinal < 0.0 | 12.0 < nSK < 21.0 ou nR06 < 0.0 et nArOH < 0.0 ou H% < 42.9 ou 1.0 < nRCHO ou 212.821 < SAtot < 234.092 et nArOR < 1.0 ou 4.0 < RBN < 5.0 ou -0.164 < Hy ou 35.01 < TPSA(Tot) < 37.3 et nArCOOR < 0.0 et nPyridines < 0.0 ou 18.547 < Sv < 20.832 |
91.38 | 191 | 196 | 204 | |
| 9 | 6.0 < woody | 1.0 < nR07 ou Ui < 0.0 et Mi < 1.134 |
90.9 | 10 | 11 | 10 | |
| 10 | 6.0 < woody | 40.814 < Se < 43.698 et Ui < 0.0 ou 1.0 < nR07 |
90.9 | 10 | 11 | 10 | |
| 11 | medicinal < 0.0 et aromatic < 7.0 |
3.0 < RBN ou 13.0 < nC ou 1.0 < nRCHO ou 1.0 < nOHp ou 29.46 < TPSA(Tot) et nArOH < 0.0 ou nR06 = 2.0 et ARR < 0.706 ou 4.5 < O% < 4.8 ou 244.921 < SAtot < 249.123 |
90.52 | 191 | 193 | 209 | |
| 12 | citrusy < 0.0 et fatty < 2.0 |
18.0 < nSK ou RBN < 2.0 ou 35.6 < C% ou nRCO = 1.0 ou 1.727 < MLOGP < 2.289 ou 307.86 < SAtot < 312.242 et -0.946 < Hy ou 2.0 < nCIC < 3.0 |
90.43 | 189 | 196 | 202 | |
| 13 | 5.0 < erogenic < 7.0 | 25.332 < Sv < 25.563 et 44.0 < nBT ou 0.286 < ARR < 0.316 et 1.0 < RBN < 5.0 |
85.71 | 6 | 6 | 7 | |
| 14 | 2.0 < watery < 5.0 et 4.0 < aldehyde |
Se < 37.258 et 10.0 < RBN < 11.0 ou 64.3 < H% < 65.2 et nCp < 2.0 |
84.61 | 11 | 11 | 13 | |
| 15 | 8.0 < woody | 15.0 < nC < 16.0 ou 1.0 < nR07 et nCt = 3.0 |
83.33 | 5 | 6 | 5 | |
| 16 | 6.0 < floral et 1.0 < lavender |
1.0 < nOHt et 2.545 < MLOGP < 2.894 |
80.0 | 4 | 4 | 5 | |
| 17 | 7.0 < woody | RBN < 0.0 et 1.0 < nR07 ou 3.941 < MLOGP < 4.145 |
80.0 | 8 | 8 | 10 | |
| 18 | 4.0 < spicy et 1.0 < smoky |
1.0 < nN ou 2.0 < nCbH < 3.0 et 14.402 < Sv < 17.832 et 1.121 < Mi < 1.125 |
77.77 | 7 | 9 | 7 | |
| 19 | aldehyde < 0.0 et 1.0 < erogenic |
22.036 < Sv < 25.563 ou 1.0 < nRCO et 32.6 < C% < 43.5 ou nBM = 10.0 et 1.0 < nCIC et nR05 < 1.0 et nR=Cp < 0.0 ou 41.912 < Se < 43.698 |
77.14 | 27 | 30 | 32 | |
| 20 | spicy < 0.0 et 5.0 < powdery |
12.0 < nAB et 3.587 < MLOGP < 3.719 ou 0.286 < ARR < 0.316 et 2.0 < RBN < 5.0 et nCconj < 1.0 ou 254.46 < MW < 258.44 |
76.92 | 10 | 11 | 12 | |
| 21 | 1.0 < aldehyde < 2.0 et vegetable < 0.0 |
1.143 < Mi < 1.145 et 1.0 < nOHp ou 1.0 < nRCHO et 14.929 < Sv < 21.09 et RBN < 8.0 et 321.735 < SAtot |
71.42 | 5 | 7 | 5 | |
| 22 | 2.0 < dusty < 5.0 et 1.0 < smoky < 2.0 |
50.0 < H% et 1.0 < nArOH ou nO < 0.0 et nCs < 0.0 ou nCrs = 5.0 ou 277.868 < SAtot < 278.44 et Mi < 1.133 ou -0.413 < Hy < -0.352 et 131.19 < MW et 2.0 < nBM |
70.83 | 17 | 20 | 21 | |
| 23 | 3.0 < erogenic < 7.0 | O% < 2.5 et nR05 = 1.0 ou 23.831 < Sv < 25.563 et 1.114 < Mi < 1.138 |
64.28 | 9 | 11 | 12 | |
| 24 | 3.0 < aldehyde < 6.0 | 134.19 < MW < 142.27 et 1.0 < nRCHO ou 19.563 < Sv < 19.751 ou 64.7 < H% < 65.2 et -0.864 < Hy |
64.28 | 9 | 11 | 12 | |
| 25 | 2.0 < earthy < 4.0 et 1.0 < smoky |
1.0 < nArOH ou 1.0 < nPyridines ou 3.77 < MLOGP < 4.107 et RBN < 4.0 et O% < 10.7 ou TPSA(Tot) < 0.0 et 43.8 < H% < 59.6 |
64.28 | 18 | 25 | 21 | |
| 26 | citrusy = 1.0 et 1.0 < vegetable |
3.0 < nCsp2 < 5.0 et nRCOOR = 1.0 ou -0.96 < Hy < -0.948 ou 431.429 < SAtot < 444.607 et nCp < 4.0 et 2.753 < MLOGP ou 64.3 < H% < 64.5 et nCrt < 0.0 et nRCHO < 0.0 ou 34.8 < C% < 35.3 |
62.5 | 20 | 25 | 27 | |
| 27 | 5.0 < animal | nAB = 10.0 et 3.17 < Uc < 3.585 |
60.0 | 3 | 5 | 3 | |
| 28 | 5.0 < animal | 8.0 < nBM < 11.0 et nAB = 10.0 |
60.0 | 3 | 5 | 3 | |
| 29 | 7.0 < erogenic | 256.43 < MW < 258.44 et 17.0 < nSK |
60.0 | 3 | 4 | 4 | |
| 30 | 1.0 < metallic < 2.0 et animal < 0.0 |
13.876 < Sv < 22.278 ou 1.0 < nR=Cp et nCbH < 9.0 ou nBM = 1.0 et 88.12 < MW < 254.35 ou 21.629 < Se < 22.949 ou Hy = -0.848 ou 1.977 < MLOGP < 2.083 et 1.104 < Mi |
58.24 | 113 | 115 | 192 | |
| 31 | 1.0 < buttery < 2.0 et erogenic < 2.0 |
3.0 < nCconj < 4.0 ou 1.0 < nRCOOR et 166.29 < MW < 242.45 et 31.6 < C% < 48.4 ou 13.456 < Sv < 13.655 ou nAT = 28.0 ou 2.5 < O% < 2.7 et 15.79 < TPSA(Tot) < 43.37 ou 1.0 < nOHs et nCrs < 3.0 ou H% = 60.0 |
57.44 | 54 | 63 | 85 | |
| 32 | buttery = 2.0 et aromatic < 0.0 |
57.1 < H% < 58.8 ou 1.0 < nRCOOR et 37.258 < Se < 41.141 et 7.0 < RBN |
54.54 | 6 | 8 | 9 | |
| 33 | honey < 0.0 et buttery = 1.0 |
nO = 3.0 et nCconj < 0.0 ou 166.29 < MW < 168.26 ou 63.8 < H% < 64.3 ou 358.224 < SAtot < 371.131 et 3.0 < nCsp3 < 14.0 ou 18.983 < Sv < 19.171 ou Hy = -0.856 et Mi < 1.141 et nROR < 1.0 |
51.78 | 29 | 39 | 46 | |
| 34 | honey < 0.0 et buttery = 1.0 |
nO = 3.0 et nCconj < 0.0 ou 166.29 < MW < 168.26 ou 63.8 < H% < 64.3 ou 358.224 < SAtot < 371.131 et Mi < 1.141 et 3.0 < nCsp3 < 14.0 ou 18.983 < Sv < 19.171 ou Hy = -0.856 et nROR < 1.0 |
51.78 | 29 | 39 | 46 | |
| 35 | 5.0 < fatty < 6.0 | 1.142 < Mi < 1.145 et 8.0 < RBN < 10.0 |
42.85 | 3 | 4 | 6 | |
| 36 | 4.0 < coniferous < 5.0 | RBN < 0.0 et 241.45 < SAtot < 276.871 |
42.85 | 3 | 5 | 5 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| nROR | number of ethers (aliphatic) | Functional group counts | Basic descriptors | |
| nRCOOR | number of esters (aliphatic) | Functional group counts | Basic descriptors | |
| SAtot | total surface area from P_VSA-like descriptors | Molecular properties | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| RBN | number of rotatable bonds | Constitutional indices | Basic descriptors | |
| Ui | unsaturation index | Molecular properties | Basic descriptors | |
| nAT | number of atoms | Constitutional indices | Basic descriptors | |
| nCt | number of total tertiary C(sp3) | Functional group counts | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | Basic descriptors | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nCconj | number of non-aromatic conjugated C(sp2) | Functional group counts | Basic descriptors | |
| Uc | unsaturation count | Molecular properties | Basic descriptors | |
| nCp | number of terminal primary C(sp3) | Functional group counts | Basic descriptors | |
| Hy | hydrophilic factor | Molecular properties | Basic descriptors | |
| nO | number of Oxygen atoms | Constitutional indices | Basic descriptors | |
| nN | number of Nitrogen atoms | Constitutional indices | Basic descriptors | |
| nOHt | number of tertiary alcohols | Functional group counts | Basic descriptors | |
| nOHs | number of secondary alcohols | Functional group counts | Basic descriptors | |
| nArCOOR | number of esters (aromatic) | Functional group counts | Basic descriptors | |
| nOHp | number of primary alcohols | Functional group counts | Basic descriptors | |
| nH | number of Hydrogen atoms | Constitutional indices | Basic descriptors | |
| nAB | number of aromatic bonds | Constitutional indices | Basic descriptors | |
| nSK | number of non-H atoms | Constitutional indices | Basic descriptors | |
| nC | number of Carbon atoms | Constitutional indices | Basic descriptors | |
| nR07 | number of 7-membered rings | Ring descriptors | Basic descriptors | |
| nR06 | number of 6-membered rings | Ring descriptors | Basic descriptors | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| nRCHO | number of aldehydes (aliphatic) | Functional group counts | Basic descriptors | |
| nCbH | number of unsubstituted benzene C(sp2) | Functional group counts | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| nArOR | number of ethers (aromatic) | Functional group counts | Basic descriptors | |
| C% | percentage of C atoms | Constitutional indices | Basic descriptors | |
| Mi | mean first ionization potential (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| O% | percentage of O atoms | Constitutional indices | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| nBT | number of bonds | Constitutional indices | Basic descriptors | |
| ARR | aromatic ratio | Ring descriptors | Basic descriptors | |
| Se | sum of atomic Sanderson electronegativities (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| nCIC | number of rings (cyclomatic number) | Ring descriptors | Basic descriptors | |
| nBM | number of multiple bonds | Constitutional indices | Basic descriptors | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| MLOGP | Moriguchi octanol-water partition coeff. (logP) | Molecular properties | Basic descriptors | |
| nRCO | number of ketones (aliphatic) | Functional group counts | Basic descriptors | |
| nCrt | number of ring tertiary C(sp3) | Functional group counts | Basic descriptors | |
| nCrs | number of ring secondary C(sp3) | Functional group counts | Basic descriptors | |
| nCsp3 | number of sp3 hybridized Carbon atoms | Constitutional indices | Basic descriptors |