| # | 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 8.807 < Sv < 9.079 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 2.066 < IC3 < 2.168 ou 9.966 < IC5 < 10.207 ou 2.18 < BIC1 < 2.194 ou 0.608 < SpAD_H2 < 0.661 ou 1.224 < ChiA_Dt < 3.262 |
95.57 | 1534 | 1545 | 1594 | ||
| 2 | X% < 0.189 ou 40.428 < MWC01 < 41.867 ou 164.78 < MWC03 < 169.3 ou 1412.0 < RDSQ < 1474.0 ou 0.479 < S0K < 0.492 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 ou 2.085 < VR2_Dz(Z) < 2.153 |
94.89 | 1523 | 1576 | 1552 | ||
| 3 | 11.0 < nHet < 12.0 ou NRS = 1.0 ou 39.195 < Psi_i_1 < 47.931 ou 230.59 < MWC03 < 232.75 ou 174.46 < SRW06 < 179.92 ou 2.398 < X4 < 3.131 ou 186.0 < X1MulPer < 196.0 ou 3.782 < IDET < 3.868 ou 13.68 < IC5 < 15.183 ou 14.229 < SIC1 < 14.789 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 |
94.01 | 1509 | 1537 | 1577 | ||
| 4 | 59.651 < SRW04 < 62.638 ou 99.96 < SRW06 < 112.74 ou 53.922 < SRW08 < 72.392 ou 2.639 < MPC06 < 2.75 ou 50.514 < X2 < 50.884 ou 0.224 < HDcpx < 0.232 ou IC1 < 1.133 ou 5.312 < IC5 < 6.618 ou 1.128 < VE2_X ou SM2_H2 < 0.502 ou 1.094 < H_Dt < 1.441 ou 0.062 < SM5_Dt < 0.064 ou 27.791 < SpPosLog_D/Dt < 37.411 ou 8.181 < SM2_D/Dt ou 0.734 < SM3_Dz(Z) < 0.756 |
91.96 | 1476 | 1575 | 1506 | ||
| 5 | 33.723 < Mv < 34.821 ou 1.441 < CID < 1.487 ou 4740.0 < X4sol < 4967.0 ou 317.0 < X1MulPer < 357.0 ou 11.961 < IDDE < 12.722 ou 4.569 < IDET < 5.204 ou 0.111 < Vindex < 0.114 ou 0.058 < Yindex < 0.06 ou 1.959 < IC1 ou 7.733 < IC5 < 8.637 ou 4.948 < SpAD_X < 5.16 ou 0.121 < VR1_H2 < 0.124 ou 4.761 < Ho_D/Dt < 4.845 ou VR1_D/Dt < 3.131 ou 1.004 < VE1_Dz(Z) < 1.112 |
91.4 | 1467 | 1513 | 1559 | ||
| 6 | 35.1 < D/Dtr07 < 35.5 ou 122.632 < MWC05 < 130.038 ou 130.2 < SRW06 < 132.8 ou MPC10 = 32.0 ou 7.353 < X0v < 7.941 ou 769.0 < X2sol < 816.0 ou 3.872 < IDDE < 4.031 ou 0.152 < Vindex < 0.156 ou 2.001 < IC1 < 3.505 ou 34.0 < TIC3 < 35.417 ou 7.836 < SIC3 < 7.928 ou 2.157 < ChiA_Dt < 2.235 ou 0.283 < SpMAD_Dt < 0.29 ou SpPos_Dz(Z) < 1.661 ou 1.996 < VE1_Dz(Z) < 2.126 |
90.96 | 1460 | 1466 | 1599 | ||
| 7 | 0.212 < X% < 0.234 ou 128.0 < MWC09 < 130.0 ou 1.202 < CID < 1.219 ou 1668.0 < X4sol < 2071.0 ou IDDE < 9.999 ou 2.891 < IC3 < 3.235 ou 12.969 < IC5 < 13.065 ou 63.139 < TIC1 < 66.259 ou 5.226 < BIC1 < 5.228 ou 1.973 < BIC3 < 1.992 ou 9.594 < SpPosLog_D < 9.625 ou 0.492 < SM2_H2 < 0.501 ou 3.276 < H_Dt < 3.452 ou 0.145 < SM3_Dt < 0.146 ou 5.61 < Ho_D/Dt < 5.687 |
89.9 | 1443 | 1457 | 1591 | ||
| 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 147.1 < SRW06 < 147.84 ou 8.8 < X0v < 9.25 ou 484.0 < X4sol < 701.0 ou 0.198 < IC3 < 1.061 ou 7.003 < SIC3 < 7.271 ou 1.792 < SpPos_X < 1.946 ou 1.02 < SpPosA_Dt < 1.088 |
84.79 | 1361 | 1373 | 1593 | |
| 9 | ou Hyacinth |
ZM2V < 1.0 et 0.93 < SM5_Dz(Z) < 1.034 ou 0.242 < X% ou 1.711 < IC1 < 1.744 ou VE2_D/Dt < 1.075 et CID < 3.149 ou 5.632 < Sv < 5.676 ou 147.5 < MWC03 < 150.69 ou 573.0 < X4sol < 588.0 ou 5.838 < IDET < 6.014 ou 5.848 < IC5 < 6.051 ou 0.341 < SM4_H2 < 0.346 ou 4.056 < SM2_D/Dt < 4.129 ou 3.252 < WiA_Dz(Z) < 3.278 et HyWi_Dt < 5.881 |
83.7 | 1341 | 1349 | 1594 | |
| 10 | ou Jasmin |
6.409 < Sv < 6.478 ou 43.4 < D/Dtr07 < 44.4 ou 132.0 < MWC09 < 144.0 ou 279.63 < SRW06 < 284.43 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 3.635 < IDDE < 3.859 ou 4.353 < J_X < 4.406 ou 3.531 < SpPosLog_H2 < 3.553 ou 5.363 < SpMaxA_D/Dt < 5.437 et MAXDP < 165.741 |
77.36 | 1237 | 1239 | 1597 | |
| 11 | ou Lilly |
9.01 < Sp < 11.031 ou 0.778 < X2v < 0.8 ou 2084.0 < RDSQ < 2196.0 ou 248.0 < X1MulPer < 263.0 ou 0.576 < S0K < 0.604 ou 0.177 < IC3 < 1.865 ou 12.862 < IC5 < 13.195 ou BIC5 < -0.003 ou 5.668 < SpPos_H2 < 5.866 ou 0.305 < SM4_H2 < 0.319 et SpPos_X < 6.067 ou 226.183 < MWC05 < 226.951 ou 337.41 < SRW06 < 345.9 |
76.76 | 1232 | 1233 | 1604 | |
| 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 2.037 < VR2_Dz(Z) < 2.251 et X% < 0.308 ou 1.465 < ChiA_Dt < 1.525 et PHI < 19.858 ou 2.942 < IVDE < 3.342 ou 2.747 < SpPosLog_H2 < 2.832 ou SM5_Dt = 0.06 |
75.0 | 1188 | 1192 | 1580 | |
| 13 | 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 2.037 < VR2_Dz(Z) < 2.251 et X% < 0.308 ou 1.465 < ChiA_Dt < 1.525 ou SM5_Dt = 0.06 et PHI < 19.858 ou 2.942 < IVDE < 3.342 ou 2.747 < SpPosLog_H2 < 2.832 |
75.0 | 1188 | 1192 | 1580 | |
| 14 | ou Winey |
34.0 < BAC < 119.736 ou piPC02 < 2.0 ou 1416.0 < X4sol < 1518.0 ou 1.985 < IC1 < 2.337 ou 0.121 < VR1_X < 0.173 ou 2.779 < SpPosLog_H2 < 2.832 ou SM6_H2 = 0.241 ou 0.564 < SpPosA_Dt < 0.592 et PHI < 19.858 ou 0.214 < SNar < 0.4 ou 2.15 < H_Dt < 2.289 ou 0.947 < AVS_D/Dt < 0.971 ou 2.885 < SpAD_Dz(Z) < 2.901 |
74.04 | 1187 | 1191 | 1599 |
| 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) | |
| 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) | |
| 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) | |
| Ho_D/Dt | Hosoya-like index (log function) from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/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) | |
| WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| MPC10 | molecular path count of order 10 | Walk and path counts | Path counts | |
| BIC5 | Bond Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| VR1_H2 | Randic-like eigenvector-based index 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 | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| SpAD_H2 | spectral absolute deviation from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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 | |
| SNar | Narumi simple topological index (log function) | Topological indices | Vertex degree-based indices | |
| Psi_i_1 | intrinsic state pseudoconnectivity index - type 1 | Topological indices | E-state indices | |
| MPC06 | molecular path count of order 6 | 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 | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SpAD_X | spectral absolute deviation from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X2v | valence connectivity index of order 2 | 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 | |
| X2sol | solvation connectivity index of order 2 | Connectivity indices | Solvation connectivity indices | |
| 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) | |
| 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 | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| 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) | |
| 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 | |
| SpAD_Dz(Z) | spectral absolute deviation from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| AVS_D/Dt | average vertex sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| SpMAD_Dt | spectral mean absolute deviation from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| 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 | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| TIC3 | Total 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 | |
| J_X | Balaban-like index 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 | |
| SM4_H2 | spectral moment of order 4 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VE1_Dz(Z) | coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SpMaxA_A | normalized leading eigenvalue from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| SpMaxA_D/Dt | normalized leading eigenvalue from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Mv | mean atomic van der Waals volume (scaled on Carbon atom) | 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) | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Sp | sum of atomic polarizabilities (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| 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)) | |
| SM3_L | spectral moment of order 3 from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| MAXDP | maximal electrotopological positive variation | Topological indices | E-state indices | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) |