| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | 8.0 < animal | nBM = 10.0 et O% < 2.4 |
100.0 | 3 | 3 | 3 | |
| 2 | 8.0 < animal | nBM = 10.0 et RBN < 0.0 |
100.0 | 3 | 3 | 3 | |
| 3 | vegetable < 1.0 et 7.0 < woody |
1.133 < Mi < 1.134 et nH = 28.0 |
100.0 | 3 | 3 | 3 | |
| 4 | dusty < 3.0 et 7.0 < woody |
1.133 < Mi < 1.134 et nH = 28.0 |
100.0 | 3 | 3 | 3 | |
| 5 | 2.0 < coniferous < 3.0 et 3.0 < powdery |
1.127 < Mi < 1.13 et 3.0 < nCIC |
100.0 | 3 | 3 | 3 | |
| 6 | 2.0 < coniferous < 3.0 et 3.0 < powdery |
37.5 < C% < 38.6 et 3.0 < nCIC |
100.0 | 3 | 3 | 3 | |
| 7 | coniferous = 1.0 et 7.0 < woody |
1.133 < Mi et 1.0 < nR07 |
100.0 | 3 | 3 | 3 | |
| 8 | 4.0 < animal et 2.0 < erogenic < 3.0 |
nBM = 10.0 et 8.0 < nCsp2 < 11.0 |
100.0 | 3 | 3 | 3 | |
| 9 | 4.0 < animal et 2.0 < erogenic < 3.0 |
nAB = 10.0 et 8.0 < nCsp2 < 11.0 |
100.0 | 3 | 3 | 3 | |
| 10 | 1.0 < smoky < 2.0 et 7.0 < woody |
nBM = 2.0 et 1.0 < nR07 |
100.0 | 3 | 3 | 3 | |
| 11 | coniferous = 3.0 | 1.0 < nCrt et 3.267 < MLOGP < 3.721 et 245.206 < SAtot < 358.224 |
100.0 | 3 | 3 | 3 | |
| 12 | honey = 1.0 et buttery = 2.0 |
3.0 < nO et 51.6 < H% < 57.9 et nRCOOR = 1.0 |
100.0 | 3 | 3 | 3 | |
| 13 | fresh < 2.0 et 8.0 < fruity |
184.31 < MW et 16.305 < Sv < 17.832 et 2.0 < nCrs < 4.0 |
100.0 | 3 | 3 | 3 | |
| 14 | fresh < 2.0 et 8.0 < fruity |
16.305 < Sv < 17.832 et 13.0 < nSK et 2.0 < nCrs < 4.0 |
100.0 | 3 | 3 | 3 | |
| 15 | honey = 1.0 et buttery = 2.0 |
51.6 < H% < 57.9 et nRCOOR = 1.0 et 3.0 < nHAcc |
100.0 | 3 | 3 | 3 | |
| 16 | buttery = 1.0 et 1.0 < anisic < 4.0 |
1.125 < Mi < 1.13 et 3.0 < nHAcc et MLOGP < 2.11 |
100.0 | 3 | 3 | 3 | |
| 17 | 4.0 < green < 5.0 et 3.0 < aldehyde |
1.0 < nROH ou -0.864 < Hy < -0.848 et 134.19 < MW et 2.0 < RBN < 6.0 et TPSA(Tot) < 17.07 |
100.0 | 4 | 4 | 4 | |
| 18 | 6.0 < woody | 1.0 < nR07 ou Ui < 0.0 et Mi < 1.134 |
90.9 | 10 | 11 | 10 | |
| 19 | 6.0 < woody | 40.814 < Se < 43.698 et Ui < 0.0 ou 1.0 < nR07 |
90.9 | 10 | 11 | 10 | |
| 20 | 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 |
88.2 | 187 | 196 | 203 | |
| 21 | 4.0 < watery < 5.0 et 1.0 < aldehyde |
nCp < 3.0 et 1.0 < nHDon et 311.751 < SAtot < 335.396 ou 64.7 < H% < 65.2 et 1.14 < Mi < 1.145 |
87.5 | 7 | 8 | 7 | |
| 22 | 1.0 < erogenic et 6.0 < powdery |
nCp = 6.0 ou 2.0 < nArNO2 |
85.71 | 6 | 7 | 6 | |
| 23 | 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 | |
| 24 | medicinal < 0.0 et aromatic < 7.0 |
3.0 < RBN ou 13.0 < nC ou 1.0 < nRCHO ou 29.46 < TPSA(Tot) et nArOH < 0.0 |
84.76 | 178 | 193 | 195 | |
| 25 | 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 | |
| 26 | medicinal < 0.0 et buttery < 3.0 |
3.0 < RBN ou 13.0 < nC ou 1.0 < nOHp et nArOH < 0.0 ou H% < 42.9 |
84.36 | 178 | 192 | 197 | |
| 27 | medicinal < 0.0 et sweet < 5.0 |
12.0 < nSK < 21.0 ou 4.5 < O% < 7.1 ou nR06 < 0.0 et nArOH < 0.0 ou nCs = 1.0 |
83.79 | 181 | 190 | 207 | |
| 28 | 8.0 < woody | 15.0 < nC < 16.0 ou 1.0 < nR07 et nCt = 3.0 |
83.33 | 5 | 6 | 5 | |
| 29 | 5.0 < fatty | 8.0 < RBN < 10.0 ou 10.0 < nCsp3 < 11.0 et 1.0 < nOHp |
83.33 | 5 | 6 | 5 | |
| 30 | 2.0 < erogenic < 7.0 et 6.0 < powdery |
7.0 < nBM < 8.0 et nCIC = 2.0 ou 0.286 < ARR < 0.316 et 4.0 < nCp < 6.0 |
83.33 | 5 | 5 | 6 | |
| 31 | 3.0 < floral < 4.0 et 6.0 < powdery |
7.0 < nBM < 8.0 et nCIC = 2.0 ou ARR = 0.286 et 5.0 < nCp < 6.0 |
83.33 | 5 | 6 | 5 | |
| 32 | 6.0 < floral et 1.0 < lavender |
1.0 < nOHt et 2.545 < MLOGP < 2.894 |
80.0 | 4 | 4 | 5 | |
| 33 | 7.0 < woody | RBN < 0.0 et 1.0 < nR07 ou 3.941 < MLOGP < 4.145 |
80.0 | 8 | 8 | 10 | |
| 34 | 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 | |
| 35 | 3.0 < erogenic et woody < 0.0 |
256.43 < MW et 3.0 < nO |
75.0 | 3 | 3 | 4 | |
| 36 | 3.0 < erogenic et woody < 0.0 |
22.514 < Sv et 3.0 < nO |
75.0 | 3 | 3 | 4 | |
| 37 | 6.0 < erogenic | Mi < 1.125 et 4.0 < nCp < 6.0 ou 254.46 < MW < 258.44 |
75.0 | 6 | 6 | 8 | |
| 38 | 6.0 < erogenic | 254.46 < MW < 258.44 ou 4.0 < nCp < 6.0 et 24.036 < Sv < 25.563 |
75.0 | 6 | 6 | 8 | |
| 39 | 4.0 < floral < 6.0 et 5.0 < anisic |
19.745 < Se < 20.073 et 0.6 < ARR et nCbH < 4.0 |
75.0 | 3 | 4 | 3 | |
| 40 | 5.0 < anisic et 2.0 < dusty |
19.745 < Se < 20.073 et 0.6 < ARR et nCbH < 4.0 |
75.0 | 3 | 4 | 3 | |
| 41 | 1.0 < erogenic < 5.0 et 6.0 < woody |
222.41 < MW < 246.43 et 2.0 < nCrq ou 37.5 < C% < 37.8 et 367.518 < SAtot |
75.0 | 6 | 6 | 8 | |
| 42 | 1.0 < erogenic < 5.0 et 6.0 < woody |
2.0 < nCq et 3.866 < MLOGP < 4.116 ou 37.5 < C% < 37.8 et 367.518 < SAtot |
75.0 | 6 | 6 | 8 | |
| 43 | 4.0 < floral < 6.0 et lavender = 1.0 |
1.125 < Mi < 1.126 et 2.0 < RBN < 4.0 et 1.0 < nCt et -0.846 < Hy < -0.294 |
75.0 | 3 | 4 | 3 | |
| 44 | 1.0 < aldehyde < 3.0 et lavender < 0.0 |
1.0 < nRCHO ou 2.0 < nROR et 47.1 < H% < 62.5 ou 29.6 < C% < 31.0 et 8.0 < nC |
73.07 | 19 | 22 | 23 | |
| 45 | green < 2.0 et 1.0 < coniferous |
3.0 < nCrs < 5.0 ou 1.0 < nOHs et 1.0 < nCrt ou 184.36 < MW < 186.33 ou Hy = -0.96 |
72.97 | 27 | 31 | 33 | |
| 46 | 1.0 < vegetable < 2.0 et 6.0 < medicinal |
nH < 9.0 ou nArCOOR = 1.0 et 1.117 < Mi < 1.123 et 1.859 < MLOGP |
66.66 | 4 | 4 | 6 | |
| 47 | 2.0 < floral et 6.0 < medicinal |
nH < 9.0 et 1.859 < MLOGP < 2.034 ou nArCOOR = 1.0 et 1.116 < Mi < 1.121 |
66.66 | 4 | 4 | 6 | |
| 48 | 1.0 < vegetable < 2.0 et 6.0 < medicinal |
nCsp3 < 1.0 ou nArCOOR = 1.0 et 1.117 < Mi < 1.123 et 1.859 < MLOGP |
66.66 | 4 | 4 | 6 | |
| 49 | aldehyde < 0.0 et 1.0 < erogenic |
22.036 < Sv < 25.563 ou 1.0 < nRCO et 166.29 < MW et 32.6 < C% < 43.5 ou nBM = 10.0 |
66.66 | 26 | 30 | 35 | |
| 50 | 1.0 < aldehyde < 2.0 et earthy < 0.0 |
1.143 < Mi < 1.145 et 1.0 < nOHp ou 1.0 < nRCHO et 14.929 < Sv < 21.09 et 4.0 < RBN < 8.0 |
66.66 | 8 | 10 | 10 | |
| 51 | floral < 2.0 et 4.0 < vegetable |
2.0 < nROR ou 235.547 < SAtot < 263.456 et nSK < 13.0 et 32.0 < C% < 46.2 et O% < 6.9 |
66.66 | 18 | 23 | 22 | |
| 52 | tart = 2.0 et citrusy = 2.0 |
19.224 < Sv < 20.036 ou 61.5 < H% < 62.9 ou nR=Ct = 1.0 et 186.33 < MW < 198.34 et 10.0 < nCsp3 |
66.66 | 4 | 4 | 6 | |
| 53 | 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 | |
| 54 | 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 | |
| 55 | medicinal < 5.0 et spicy < 0.0 |
nCIC < 0.0 ou 1.0 < nR=Cp et nCb- < 1.0 ou 15.117 < Sv et nR07 < 0.0 |
64.0 | 128 | 147 | 181 | |
| 56 | 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 |
63.63 | 7 | 11 | 7 | |
| 57 | metallic < 1.0 et 1.0 < erogenic |
1.0 < nR07 ou 363.761 < SAtot < 438.243 et 1.0 < nCIC < 3.0 ou nAB = 10.0 et nCt < 3.0 |
63.63 | 21 | 28 | 26 | |
| 58 | green < 1.0 et aldehyde < 1.0 |
152.26 < MW < 162.2 ou 15.0 < nC ou 1.0 < nCconj < 4.0 ou 1.0 < nOHp ou -0.79 < Hy |
63.21 | 122 | 138 | 177 | |
| 59 | 4.0 < sweet et 1.0 < anisic < 4.0 |
10.7 < O% < 12.0 et 1.0 < nArOR ou 188.908 < SAtot < 198.955 et nCbH < 4.0 |
62.5 | 5 | 8 | 5 | |
| 60 | vegetable = 5.0 et 2.0 < sweet |
22.073 < Se < 24.513 ou nDB = 2.0 et 1.0 < nR=Cp et MLOGP < 2.573 |
62.5 | 5 | 6 | 7 | |
| 61 | 2.0 < metallic et 1.0 < smoky < 2.0 |
50.0 < H% et 1.0 < nArOH ou nO < 0.0 et nR05 < 0.0 et nCs < 0.0 |
62.5 | 10 | 13 | 13 | |
| 62 | 3.0 < sourish < 4.0 et citrusy = 1.0 |
1.134 < Mi et 3.0 < nCsp2 < 5.0 et nRCOOR = 1.0 et 322.967 < SAtot < 409.187 |
61.11 | 11 | 15 | 14 | |
| 63 | 5.0 < animal | nAB = 10.0 et 3.17 < Uc < 3.585 |
60.0 | 3 | 5 | 3 | |
| 64 | 5.0 < animal | 8.0 < nBM < 11.0 et nAB = 10.0 |
60.0 | 3 | 5 | 3 | |
| 65 | 6.0 < woody et 1.0 < balsamic |
1.0 < nR07 | 60.0 | 6 | 8 | 8 | |
| 66 | 7.0 < erogenic | 256.43 < MW < 258.44 et 17.0 < nSK |
60.0 | 3 | 4 | 4 | |
| 67 | 6.0 < erogenic < 7.0 | 1.124 < Mi < 1.125 et 38.0 < nAT < 47.0 |
60.0 | 3 | 4 | 4 | |
| 68 | 3.0 < animal < 5.0 et 1.0 < erogenic |
ARR < 0.3 et 1.0 < nArCO |
60.0 | 3 | 5 | 3 | |
| 69 | 3.0 < tart et 1.0 < smoky |
1.0 < nPyridines ou TPSA(Tot) < 0.0 et 41.7 < C% < 50.0 |
60.0 | 6 | 10 | 6 | |
| 70 | floral < 1.0 et minty = 1.0 |
14.214 < Sv < 14.402 et nCt = 1.0 ou 61.1 < H% < 61.9 et 1.0 < nR06 et 2.813 < MLOGP < 3.866 |
60.0 | 6 | 6 | 10 | |
| 71 | animal < 2.0 et 1.0 < smoky |
3.7 < N% ou 2.0 < nCbH < 4.0 et 23.185 < Se < 30.28 ou 3.941 < MLOGP < 4.107 et 1.0 < RBN < 4.0 |
59.25 | 16 | 24 | 19 | |
| 72 | 3.0 < dusty et 2.0 < woody |
35.6 < C% < 39.3 ou 3.4 < N% < 5.0 et 16.456 < Sv < 25.805 ou 278.44 < SAtot < 278.772 et RBN < 4.0 |
58.33 | 21 | 26 | 31 | |
| 73 | 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 |
55.31 | 104 | 115 | 177 | |
| 74 | 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 | |
| 75 | fruity < 0.0 et buttery < 0.0 |
4.2 < N% ou 1.0 < nCrt ou 1.0 < nArOH ou 277.868 < SAtot < 278.44 et RBN < 5.0 |
52.94 | 45 | 62 | 68 | |
| 76 | aldehyde < 5.0 et fruity < 0.0 |
4.0 < nCt ou nRCOOR < 0.0 et 1.0 < nR06 < 3.0 et nCbH < 4.0 ou 228.26 < MW < 282.52 |
52.72 | 58 | 70 | 98 | |
| 77 | 1.0 < sourish < 2.0 et minty = 2.0 |
13.778 < Sv < 14.064 et 2.0 < nCb- ou 150.24 < MW < 152.26 et 1.977 < MLOGP < 2.294 |
50.0 | 5 | 8 | 7 | |
| 78 | sourish < 2.0 et 1.0 < anisic < 4.0 |
10.5 < O% < 12.5 ou 1.0 < nArCOOR et nBM < 7.0 et -0.807 < Hy < -0.291 ou 2.369 < MLOGP < 2.386 |
50.0 | 11 | 14 | 19 | |
| 79 | sourish < 2.0 et 1.0 < anisic < 4.0 |
10.5 < O% < 12.5 ou 1.0 < nArCOOR et nCsp2 < 7.0 et -0.807 < Hy < -0.291 ou 2.369 < MLOGP < 2.386 |
50.0 | 11 | 14 | 19 | |
| 80 | 1.0 < buttery < 2.0 et erogenic < 2.0 |
3.0 < nCconj < 4.0 ou 1.0 < nRCOOR et 166.29 < MW < 242.45 ou 13.456 < Sv < 13.655 ou 2.5 < O% < 2.7 |
50.0 | 48 | 63 | 81 | |
| 81 | buttery < 0.0 et 1.0 < aromatic < 3.0 |
232.4 < MW < 252.33 ou Se < 22.745 ou nArCOOR = 1.0 et 1.0 < RBN < 6.0 et nArCHO < 0.0 |
50.0 | 40 | 58 | 62 | |
| 82 | buttery < 0.0 et 1.0 < aromatic < 3.0 |
232.4 < MW < 252.33 ou Sv = 14.402 ou Se < 22.745 ou nArCOOR = 1.0 et 1.0 < RBN < 6.0 |
50.0 | 44 | 58 | 74 | |
| 83 | fresh < 4.0 et tart < 0.0 |
nAB = 12.0 ou 2.17 < Ui ou 29.46 < TPSA(Tot) < 38.69 et 1.0 < nO ou 403.253 < SAtot < 409.187 |
48.85 | 64 | 75 | 120 | |
| 84 | 3.0 < sourish < 4.0 et animal < 1.0 |
1.0 < nROH ou 23.79 < TPSA(Tot) < 26.3 et -0.856 < Hy < -0.614 ou 2.941 < MLOGP < 3.118 et nCconj < 0.0 |
46.98 | 39 | 54 | 68 | |
| 85 | citrusy < 2.0 et 2.0 < woody < 5.0 |
58.8 < H% < 62.9 ou 1.0 < nHDon ou TPSA(Tot) = 18.46 et 14.064 < Sv < 21.751 et RBN < 4.0 |
45.58 | 31 | 43 | 56 | |
| 86 | tart = 3.0 et dusty < 3.0 |
120.16 < MW < 145.22 ou nCconj = 3.0 et nO < 1.0 ou 266.459 < SAtot < 274.682 et nSK < 12.0 |
45.28 | 24 | 38 | 39 | |
| 87 | honey < 0.0 et buttery = 1.0 |
nO = 3.0 et nCconj < 0.0 ou 166.29 < MW < 168.26 ou 358.224 < SAtot < 371.131 et 1.112 < Mi < 1.14 |
43.47 | 20 | 39 | 27 | |
| 88 | 3.0 < watery < 5.0 et powdery < 2.0 |
5.0 < RBN < 12.0 ou nR=Cs = 2.0 et nBM < 2.0 ou 134.19 < MW < 134.24 et nCconj < 0.0 |
43.28 | 29 | 41 | 55 | |
| 89 | 5.0 < fatty < 6.0 | 1.142 < Mi < 1.145 et 8.0 < RBN < 10.0 |
42.85 | 3 | 4 | 6 | |
| 90 | 4.0 < coniferous < 5.0 | RBN < 0.0 et 241.45 < SAtot < 276.871 |
42.85 | 3 | 5 | 5 | |
| 91 | aromatic < 2.0 et 1.0 < smoky < 2.0 |
nR05 = 1.0 ou 2.0 < nCbH < 4.0 et nDB < 0.0 ou nCrs = 5.0 et TPSA(Tot) < 20.23 |
42.85 | 12 | 20 | 20 | |
| 92 | 6.0 < fresh et 1.0 < watery < 3.0 |
58.3 < H% < 63.0 ou 1.0 < nCrs < 3.0 et -0.877 < Hy < -0.835 ou 1.149 < Mi et SAtot < 357.033 |
40.74 | 11 | 17 | 21 | |
| 93 | green < 8.0 et sweet < 0.0 |
11.0 < nAB ou nCsp2 < 1.0 et 248.939 < SAtot < 358.224 ou 14.709 < Sv < 15.117 et 1.0 < nCs |
40.74 | 22 | 30 | 46 | |
| 94 | 4.0 < fresh < 5.0 et sweet < 2.0 |
nCrt = 1.0 ou 1.0 < nRCOOR ou 1.0 < nRCHO et 3.0 < nCs < 8.0 et 2.27 < MLOGP < 3.681 |
40.0 | 20 | 31 | 39 | |
| 95 | 8.0 < aldehyde | 5.0 < nCs < 8.0 et 1.0 < nRCHO |
33.33 | 3 | 5 | 7 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nCrq | number of ring quaternary C(sp3) | Functional group counts | Basic descriptors | |
| 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 | |
| nROH | number of hydroxyl groups | Functional group counts | Basic descriptors | |
| RBN | number of rotatable bonds | Constitutional indices | Basic descriptors | |
| N% | percentage of N atoms | 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 | |
| nHDon | number of donor atoms for H-bonds (N and O) | Functional group counts | Basic descriptors | |
| nCconj | number of non-aromatic conjugated C(sp2) | Functional group counts | Basic descriptors | |
| nCq | number of total quaternary C(sp3) | 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 | |
| nDB | number of double bonds | Constitutional indices | Basic descriptors | |
| nSK | number of non-H atoms | Constitutional indices | Basic descriptors | |
| nC | number of Carbon atoms | Constitutional indices | Basic descriptors | |
| nR=Ct | number of aliphatic tertiary C(sp2) | Functional group counts | Basic descriptors | |
| nR=Cs | number of aliphatic secondary C(sp2) | Functional group counts | 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 | |
| nArNO2 | number of nitro groups (aromatic) | Functional group counts | 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 | |
| nHAcc | number of acceptor atoms for H-bonds (N,O,F) | 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 | |
| nArCO | number of ketones (aromatic) | Functional group counts | Basic descriptors | |
| nArCHO | number of aldehydes (aromatic) | Functional group counts | 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 | |
| nCb- | number of substituted benzene C(sp2) | Functional group counts | 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 |