| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | 2.349 < IC1 ou 1.792 < SpPos_X ou 2.049 < WiA_H2 < 2.132 ou 1.22 < ChiA_Dt < 2.893 |
91.9 | 1475 | 1545 | 1535 | ||
| 2 | SpAD_A < 1.891 ou 8.416 < VR3_D < 8.547 ou 0.123 < SM3_Dt < 0.125 ou SM5_Dt < 0.07 |
87.6 | 1406 | 1576 | 1435 | ||
| 3 | S0K < 0.586 et 3.497 < Chi_D < 9.024 ou 114.497 < MWC05 < 130.397 ou 0.786 < SM5_Dz(Z) |
87.41 | 1403 | 1466 | 1542 | ||
| 4 | 105.06 < MWC03 < 148.71 ou IVDE < 9.437 ou 0.491 < SM2_H2 < 0.501 ou 0.458 < SpPosA_Dt < 0.629 |
86.85 | 1394 | 1457 | 1542 | ||
| 5 | 1.9 < D/Dtr09 < 5.7 ou SpMaxA_X < 4.156 ou 1.163 < VE2_X < 1.221 ou 3.577 < SM2_D/Dt < 3.888 |
86.1 | 1382 | 1537 | 1450 | ||
| 6 | 0.111 < Vindex < 0.114 ou 0.058 < Yindex < 0.06 ou 1.959 < IC1 ou VR1_D/Dt < 3.131 |
82.74 | 1328 | 1513 | 1420 | ||
| 7 | X% < 0.196 ou 36.727 < SRW02 < 70.727 ou 1.219 < VE2_X ou SpPos_Dz(Z) < 0.808 |
79.68 | 1279 | 1575 | 1309 | ||
| 8 | nCIC < 0.0 et 6.153 < IVDE < 8.453 ou 0.061 < Yindex < 0.067 ou 37.672 < TIC1 < 64.963 |
79.23 | 1271 | 1332 | 1543 | ||
| 9 | ou Hyacinth ou Jasmin ou Lilly |
PCR < 10.0 et VR1_X < 2.484 et 0.479 < SM2_H2 < 0.484 |
73.54 | 1173 | 1275 | 1493 | |
| 10 | 7.723 < Sv ou 132.0 < MWC09 < 144.0 ou SM3_L < 1.386 ou 0.204 < SM6_H2 < 0.214 |
73.42 | 1177 | 1213 | 1567 | ||
| 11 | Berry ou Ethereal ou ou Grape |
X% < 0.308 et 1.687 < IC1 < 1.771 |
71.64 | 1132 | 1239 | 1473 | |
| 12 | 30.4 < D/Dtr07 < 32.0 ou 39.636 < SRW02 < 85.152 ou 4214.0 < RDSQ < 5610.0 ou 0.103 < SM5_Dt |
70.21 | 1094 | 1119 | 1533 | ||
| 13 | Musk | 0.208 < X2v < 0.975 et 7.823 < SpAD_D/Dt < 8.877 ou 130.0 < SRW02 < 130.545 ou 2.967 < SpMaxA_H2 < 2.984 |
51.72 | 30 | 52 | 36 | |
| 14 | Pineapple | 1.711 < IC1 < 1.772 et 9.061 < IC5 < 12.316 et 1.028 < VE2_X < 1.053 ou 1.943 < ChiA_Dt < 1.947 |
44.92 | 31 | 52 | 48 | |
| 15 | Waxy | 0.209 < EE_Dt < 0.211 ou 0.15 < SM3_Dt < 0.178 et 0.226 < HDcpx < 0.25 et 1.81 < TIC5 < 2.262 |
40.74 | 33 | 63 | 51 | |
| 16 | Camphor et |
0.571 < GNar < 0.8 ou 4.117 < BIC1 < 4.156 et IC1 < 1.395 ou 1.343 < SM5_Dz(Z) < 1.531 |
39.5 | 32 | 63 | 50 | |
| 17 | Camphor | 85.007 < MWC05 < 85.163 ou 0.63 < S0K et 3.365 < SpPos_H2 < 7.849 ou 48.0 < MWC01 < 48.104 |
38.46 | 30 | 66 | 42 | |
| 18 | Minty | 7.669 < VE2_D < 7.682 ou 5.016 < VE3_Dt < 5.109 et 7.899 < SIC1 < 11.002 ou IDDE = 2.297 |
36.66 | 33 | 71 | 52 | |
| 19 | Minty | 7.669 < VE2_D < 7.682 ou 5.016 < J_H2 < 5.109 et 7.899 < SIC1 < 11.002 ou IDDE = 2.297 |
36.66 | 33 | 71 | 52 | |
| 20 | Minty | 7.669 < VE2_D < 7.682 ou 30.672 < J_D/Dt < 31.232 et 7.899 < SIC1 < 11.002 ou IDDE = 2.297 |
36.66 | 33 | 71 | 52 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| PCR | ratio of multiple path count over path coun | Walk and path counts | ID numbers | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| EE_Dt | Estrada-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VE2_X | average coefficient of the last eigenvector from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| IVDE | mean information content on the vertex degree equality | Information indices | Basic descriptors | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| SM3_L | spectral moment of order 3 from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| SpMaxA_H2 | normalized leading eigenvalue from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| J_D/Dt | Balaban-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| GNar | Narumi geometric topological index | Topological indices | Vertex degree-based indices | |
| SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VE2_D | average coefficient of the last eigenvector from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| J_H2 | Balaban-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| Chi_D | Randic-like index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| VR3_D | logarithmic Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM2_D/Dt | spectral moment of order 2 from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| MWC09 | molecular walk count of order 9 | Walk and path counts | Walk counts | |
| SpPos_Dz(Z) | spectral positive sum from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| TIC1 | Total Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| MWC05 | molecular walk count of order 5 | Walk and path counts | Walk counts | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| SRW02 | self-returning walk count of order 2 | Walk and path counts | Self-returning walk counts | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| SpMaxA_X | normalized leading eigenvalue from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| WiA_H2 | average Wiener-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| SpPos_H2 | spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| nCIC | number of rings (cyclomatic number) | Ring descriptors | Basic descriptors | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| HDcpx | graph distance complexity index (log function) | Information indices | Basic descriptors | |
| S0K | Kier symmetry index | Information indices | Basic descriptors | |
| D/Dtr09 | distance/detour ring index of order 9 | Ring descriptors | Basic descriptors | |
| D/Dtr07 | distance/detour ring index of order 7 | Ring descriptors | Basic descriptors |