| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | 31.4 < D/Dtr07 et 0.613 < IDET et SM4_H2 < 0.421 ou nR05 = 1.0 ou 64.78 < MWC03 < 70.53 ou 25.408 < SRW02 < 29.515 ou 149.04 < SRW06 < 169.76 ou 2.349 < IC1 < 2.6 ou 2.18 < BIC1 < 2.194 ou 1.224 < ChiA_Dt < 3.262 |
94.7 | 1520 | 1545 | 1580 | ||
| 2 | X% < 0.189 ou 1.678 < IC1 < 1.689 ou 0.071 < IC3 < 1.714 ou 7.914 < IC5 < 8.702 ou 53.0 < SpMaxA_A ou 8.416 < VR3_D < 8.547 ou 2.491 < H_Dt < 2.652 ou 1.118 < HyWi_Dt < 1.223 ou SM3_Dt < 0.108 ou 6.679 < SpAD_D/Dt < 6.951 |
92.83 | 1490 | 1576 | 1519 | ||
| 3 | 11.0 < nHet < 12.0 ou NRS = 1.0 ou 2.398 < X4 < 3.131 ou 186.0 < X1MulPer < 196.0 ou 13.68 < IC5 < 15.183 ou 4.76 < BIC1 < 4.796 ou 4.654 < Ho_D < 4.673 ou SpMaxA_X < 4.15 ou 1.163 < VE2_X < 1.221 ou 3.577 < SM2_D/Dt < 3.888 |
91.9 | 1475 | 1537 | 1543 | ||
| 4 | S0K < 0.586 et 3.497 < Chi_D < 9.024 ou 35.1 < D/Dtr07 < 35.5 ou 114.497 < MWC05 < 130.397 ou 272.0 < X2Av < 315.0 ou 3.872 < IDDE < 4.031 ou 1.685 < IC1 < 1.739 ou 5.112 < SM6_X < 5.22 ou 8.949 < VE3_Dt < 9.571 ou 0.786 < SM5_Dz(Z) |
90.09 | 1446 | 1466 | 1585 | ||
| 5 | 30.8 < D/Dtr07 < 31.4 ou 101.67 < MWC03 < 114.12 ou 180.734 < SRW08 < 196.684 ou 5153.0 < RDSQ < 5974.0 ou 0.111 < Vindex < 0.118 ou 1.959 < IC1 ou SpAD_A < 2.3 ou 7.52 < Chi_D < 7.579 ou 4.207 < H_Dt < 4.28 ou 0.372 < SM3_Dz(Z) < 0.471 |
89.28 | 1433 | 1513 | 1525 | ||
| 6 | 6.062 < Sv ou 0.212 < X% < 0.234 ou 137.885 < BAC < 141.885 ou 105.06 < MWC03 < 148.71 ou 1.42 < CID < 1.43 ou IVDE < 9.437 ou 9.594 < SpPosLog_D < 9.625 ou 0.491 < SM2_H2 < 0.501 ou 1.331 < HyWi_Dt < 1.347 ou 0.458 < SpPosA_Dt < 0.629 |
88.9 | 1427 | 1457 | 1575 | ||
| 7 | 59.651 < SRW04 < 62.638 ou 99.96 < SRW06 < 112.74 ou 53.922 < SRW08 < 72.392 ou 2.639 < MPC06 < 2.75 ou IC1 < 1.133 ou 5.312 < IC5 < 6.618 ou 1.128 < VE2_X ou SM2_H2 < 0.502 ou 27.791 < SpPosLog_D/Dt < 37.411 ou 8.181 < SM2_D/Dt |
88.78 | 1425 | 1575 | 1455 | ||
| 8 | Earthy ou |
6.153 < IVDE < 8.453 ou 42.102 < TIC1 < 57.314 et ZM2V < 1.0 ou 249.207 < BAC ou 122.461 < MWC05 < 132.357 ou 0.063 < Yindex < 0.067 ou 6.547 < Wi_D < 6.635 et HyWi_Dt < 5.881 ou 484.0 < X4sol < 701.0 ou 1.792 < SpPos_X < 1.946 |
83.3 | 1337 | 1373 | 1569 | |
| 9 | ou Hyacinth |
ZM2V < 1.0 et 0.93 < SM5_Dz(Z) < 1.034 ou 5.632 < Sv < 5.661 ou 0.242 < X% ou 147.5 < MWC03 < 150.69 ou 5.838 < IDET < 6.014 ou 1.711 < IC1 < 1.744 ou 5.914 < SIC3 < 5.937 ou 0.341 < SM4_H2 < 0.346 ou VE2_D/Dt < 1.075 |
82.8 | 1329 | 1349 | 1585 | |
| 10 | ou Jasmin |
43.4 < D/Dtr07 < 44.4 ou 132.0 < MWC09 < 144.0 ou 4.789 < X4 < 5.012 ou 1232.0 < XMOD < 1435.0 ou SM3_L < 1.386 ou 0.204 < SM6_H2 < 0.214 ou 1.471 < VE2_D/Dt < 1.532 et SpPos_X < 6.067 ou 52.2 < D/Dtr05 < 53.3 ou 278.59 < SRW06 < 284.43 |
76.51 | 1225 | 1239 | 1587 | |
| 11 | ou Lilly |
0.576 < S0K < 0.604 ou 0.177 < IC3 < 1.865 ou BIC5 < -0.003 ou 0.305 < SM4_H2 < 0.319 et SpPos_X < 6.064 ou 3.5 < MPC04 < 3.667 ou 2006.0 < RDSQ < 2196.0 ou 0.062 < Yindex < 0.067 ou 12.862 < IC5 < 13.057 ou 5.668 < SpPos_H2 < 5.866 |
76.44 | 1227 | 1233 | 1599 | |
| 12 | Ethereal ou |
IDDE < 5.814 ou 1.687 < IC1 < 1.771 ou 5.574 < BIC1 < 5.599 ou 7.385 < Chi_D < 7.408 ou 2.036 < HyWi_Dt < 3.223 ou 0.057 < SM5_Dt < 0.06 ou 2.037 < VR2_Dz(Z) < 2.251 et X% < 0.308 et PHI < 19.858 ou 2.942 < IVDE < 3.342 |
74.81 | 1185 | 1192 | 1577 | |
| 13 | ou Winey |
PHI < 19.858 et 0.121 < VR1_X < 0.173 ou 14.0 < H% < 15.0 ou 34.0 < BAC < 123.885 ou 137.1 < SRW06 < 137.96 ou 3.496 < X4 < 3.59 ou 7.083 < X0v < 7.154 ou 1.992 < IC1 < 2.333 ou 11.943 < IC5 < 13.422 ou 2.747 < SpPosLog_H2 < 2.832 |
73.64 | 1182 | 1191 | 1596 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| Chi_D | Randic-like index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| IDET | total information content on the distance equality | Information indices | Basic descriptors | |
| VE2_X | average coefficient of the last eigenvector from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| Wi_D | Wiener-like index from topological distance matrix (Wiener index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| S0K | Kier symmetry index | Information indices | Basic descriptors | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| BIC5 | Bond Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| ZM2V | second Zagreb index by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| MPC06 | molecular path count of order 6 | Walk and path counts | Path counts | |
| MPC04 | molecular path count of order 4 | Walk and path counts | Path counts | |
| PHI | Kier flexibility index | Topological indices | Path/walk indices | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SpPos_H2 | spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X4 | connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SpPosLog_H2 | logarithmic spectral positive sum 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) | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X% | percentage of halogen atoms | Constitutional 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)) | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| VR3_D | logarithmic Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| X2Av | average valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| IC3 | Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| MWC09 | molecular walk count of order 9 | Walk and path counts | Walk counts | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| X4sol | solvation connectivity index of order 4 | Connectivity indices | Solvation connectivity indices | |
| MWC05 | molecular walk count of order 5 | Walk and path counts | Walk counts | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| Ho_D | Hosoya-like index (log function) from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SM2_D/Dt | spectral moment of order 2 from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X1MulPer | multiplicative perturbation connectivity index | Connectivity indices | Randic-like connectivity indices | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| XMOD | modified Randic index | Connectivity indices | Randic-like connectivity indices | |
| SRW04 | self-returning walk count of order 4 | Walk and path counts | Self-returning walk counts | |
| SRW02 | self-returning walk count of order 2 | Walk and path counts | Self-returning walk counts | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpMaxA_X | normalized leading eigenvalue from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VR2_Dz(Z) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| TIC1 | Total Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| SpPosLog_D/Dt | logarithmic spectral positive sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| SM6_X | spectral moment of order 6 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM3_Dz(Z) | spectral moment of order 3 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| NRS | number of ring systems | Ring descriptors | Basic descriptors | |
| IVDE | mean information content on the vertex degree equality | Information indices | Basic descriptors | |
| D/Dtr07 | distance/detour ring index of order 7 | Ring descriptors | Basic descriptors | |
| X0v | valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| D/Dtr05 | distance/detour ring index of order 5 | Ring descriptors | Basic descriptors | |
| SM4_H2 | spectral moment of order 4 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SpMaxA_A | normalized leading eigenvalue from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| SM3_L | spectral moment of order 3 from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) |