| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | X% < 0.107 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 0.682 < SM5_Dz(Z) < 0.786 et PHI < 19.858 ou 257.55 < MWC03 < 264.94 ou 160.46 < SRW06 < 161.0 ou MPC08 = 4.0 ou 57.269 < X2 < 57.508 ou 4.477 < J_X < 4.527 |
74.65 | 1072 | 1119 | 1389 | ||
| 2 | X% < 0.107 ou 257.55 < MWC03 < 264.94 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 0.682 < SM5_Dz(Z) < 0.786 et PHI < 19.858 ou 160.46 < SRW06 < 161.0 ou MPC08 = 4.0 ou 57.269 < X2 < 57.508 ou 4.477 < J_X < 4.527 |
74.65 | 1072 | 1119 | 1389 | ||
| 3 | 233.23 < MWC03 < 235.11 ou 0.972 < MPC06 < 0.982 ou 51.888 < X2 < 52.824 ou 4.546 < IC5 < 5.315 ou 1.913 < BIC3 < 1.949 ou 1.178 < VR1_X < 3.312 ou 0.163 < SM6_H2 < 0.185 ou 0.566 < ChiA_Dt < 0.979 ou 2.357 < VR1_D/Dt < 2.406 ou 1.459 < WiA_Dz(Z) < 1.971 |
72.49 | 1041 | 1213 | 1264 | ||
| 4 | Pineapple | 1.711 < IC1 < 1.772 et 1.028 < VE2_X < 1.053 ou 3.743 < SpPos_H2 < 3.745 ou 1.943 < ChiA_Dt < 1.947 et 4.699 < X0A < 8.441 et 0.039 < SM3_Dt < 0.124 et 1.931 < VR2_Dz(Z) ou VE2_D = 7.336 ou Ho_D/Dt = 3.678 et 5.371 < Wi_D < 6.425 |
64.91 | 37 | 52 | 42 | |
| 5 | Musk | 0.208 < X2v < 0.975 et 7.823 < SpAD_D/Dt < 8.877 ou 130.0 < SRW02 < 130.545 et 5.815 < SIC3 < 12.964 ou 13.0 < ON0V < 14.0 et 11.597 < IDE ou IDET = 4.621 et 22.559 < TIC1 |
62.26 | 33 | 52 | 34 | |
| 6 | IVDE < 3.647 ou 5.261 < Wi_D/Dt et HyWi_Dt < 5.881 ou 0.286 < X% < 0.29 ou 23.1 < D/Dtr07 < 26.3 ou 27.712 < X2 < 28.381 ou 21.113 < IC5 ou 60.542 < TIC1 < 66.259 ou 2.557 < SpAD_H2 < 2.598 ou 6.182 < Ho_D/Dt |
59.05 | 848 | 1332 | 952 | ||
| 7 | Camphor | 1.333 < Dz < 1.667 et 4.453 < H_Dt < 6.994 ou 48.0 < MWC01 < 48.104 ou 85.007 < MWC05 < 85.163 ou 1.343 < SM5_Dz(Z) < 1.531 et VE2_D/Dt < 1.188 ou 529.0 < X4sol < 545.0 ou VE1_Dz(Z) = 1.997 et X% < 0.171 ou VE1_Dt = 11.475 |
56.25 | 45 | 66 | 59 | |
| 8 | Waxy | ZM1MulPer < 3.0 et 0.463 < S0K < 0.482 et 5.274 < IC5 < 7.319 ou MW = 184.36 ou 8.064 < X4 < 8.296 ou 7.902 < X0A < 7.922 ou 10.077 < SM2_X < 10.078 ou 74.044 < SpPosLog_D/Dt < 74.117 et 964.0 < RDSQ < 7399.0 et 1.383 < VR2_Dz(Z) < 2.798 |
54.05 | 40 | 63 | 51 | |
| 9 | ZM1MulPer = 12.0 ou ON1V = 11.0 ou 23.893 < Psi_i_1 < 39.263 ou 95.971 < MWC01 ou 68.273 < SRW02 < 73.273 ou 61.584 < SRW08 < 67.707 ou 277.0 < RDSQ < 426.0 ou 0.635 < S0K ou HDcpx < 0.269 ou Chi_X < 1.386 |
52.78 | 758 | 1333 | 861 | ||
| 10 | Minty | 7.899 < SIC1 < 8.521 et 5.016 < VE3_Dt < 5.109 ou 90.465 < SRW02 < 90.636 ou SRW04 = 77.983 ou IDDE = 2.297 ou 1.572 < IVDE < 1.609 ou 9.342 < VR3_D < 9.35 et ZM1MulPer < 5.0 et HDcpx < 0.392 |
51.28 | 40 | 71 | 47 | |
| 11 | Minty | 7.899 < SIC1 < 8.521 et 5.016 < J_H2 < 5.109 ou 90.465 < SRW02 < 90.636 ou SRW04 = 77.983 ou IDDE = 2.297 ou 1.572 < IVDE < 1.609 ou 9.342 < VR3_D < 9.35 et ZM1MulPer < 5.0 et HDcpx < 0.392 |
51.28 | 40 | 71 | 47 | |
| 12 | Minty | 7.899 < SIC1 < 8.521 et 30.672 < J_D/Dt < 31.232 ou 90.465 < SRW02 < 90.636 ou SRW04 = 77.983 ou IDDE = 2.297 ou 1.572 < IVDE < 1.609 ou 9.342 < VR3_D < 9.35 et ZM1MulPer < 5.0 et HDcpx < 0.392 |
51.28 | 40 | 71 | 47 | |
| 13 | Ethereal | ChiA_Dt < 1.058 ou 0.631 < HyWi_Dt < 0.673 et 0.5 < IC1 < 2.324 et VR1_X < 0.42 ou 175.12 < MWC03 < 175.22 ou 117.92 < SRW06 < 118.27 ou 3669.0 < X4sol < 3693.0 ou 3.093 < TIC5 < 3.167 ou 4.923 < SIC3 < 4.932 ou 0.863 < VE2_D/Dt < 0.918 |
48.32 | 101 | 144 | 166 | |
| 14 | Ethereal | 5.632 < IDET < 5.741 ou ChiA_Dt < 1.058 ou 0.631 < HyWi_Dt < 0.673 et 0.5 < IC1 < 2.324 et VR1_X < 0.42 ou 175.12 < MWC03 < 175.22 ou 117.92 < SRW06 < 118.27 ou 3.093 < TIC5 < 3.167 ou 4.923 < SIC3 < 4.932 ou 0.863 < VE2_D/Dt < 0.918 |
48.32 | 101 | 144 | 166 | |
| 15 | Fatty | 9.888 < SM2_X < 9.931 ou 0.128 < SM3_Dt < 0.18 et 0.19 < X% < 0.283 ou 13.75 < X0v < 16.792 et 0.619 < SpPos_Dz(Z) < 1.522 ou 4.67 < WiA_Dt < 4.671 et 2.289 < IC3 ou 527.0 < X4sol < 528.0 ou 11.961 < IDET < 12.377 ou 42.191 < TIC1 < 42.308 |
42.85 | 81 | 113 | 157 | |
| 16 | Fatty | 9.888 < SM2_X < 9.931 ou 0.128 < SM3_Dt < 0.18 et 0.19 < X% < 0.283 ou 13.75 < X0v < 16.792 et 0.619 < SpPos_Dz(Z) < 1.522 ou 527.0 < X4sol < 528.0 ou 4.67 < WiA_Dt < 4.671 et 2.289 < IC3 ou 11.961 < IDET < 12.377 ou 42.191 < TIC1 < 42.308 |
42.85 | 81 | 113 | 157 | |
| 17 | Balsamic | 60.82 < X2 < 62.297 ou 1.371 < VR1_X < 3.312 et 2.236 < piPC02 < 3.674 ou 9.557 < VR3_H2 < 9.632 et 2.626 < WiA_Dz(Z) < 4.037 ou 106.0 < BAC < 106.15 et 3.761 < J_X < 5.265 ou 69.971 < MWC01 < 70.082 ou 251.493 < SRW08 < 254.889 ou 12.393 < SIC3 < 12.63 |
41.98 | 89 | 152 | 149 | |
| 18 | Balsamic | 60.82 < X2 < 62.297 ou 1.371 < VR1_X < 3.312 et 2.236 < piPC02 < 3.674 ou 9.557 < VR3_H2 < 9.632 et 2.626 < WiA_Dz(Z) < 4.037 ou 106.0 < BAC < 106.15 ou 69.971 < MWC01 < 70.082 et 3.761 < J_X < 5.265 ou 251.493 < SRW08 < 254.889 ou 12.393 < SIC3 < 12.63 |
41.98 | 89 | 152 | 149 | |
| 19 | Woody | 0.961 < VE2_D/Dt < 1.211 et 1.566 < SpPos_Dz(Z) < 1.944 ou 0.169 < SM6_H2 < 0.186 et 0.5 < X2v < 1.637 ou 64.997 < SRW04 < 65.322 ou 2.141 < SpAD_H2 < 2.151 et 3.22 < IC5 < 24.233 ou 23.284 < Mp < 23.529 et 2.639 < VR2_L < 3.689 ou 5.864 < VR3_D/Dt < 5.868 |
41.88 | 142 | 223 | 258 | |
| 20 | Oily | 8.515 < IVDE ou 6.447 < VE2_D < 6.6 et 0.101 < SM3_Dt < 0.203 ou 58.532 < MWC01 < 58.768 ou 1.151 < CID < 1.155 ou 1.004 < IC1 < 1.056 ou 0.641 < VR1_X < 0.701 et 5.0 < SpMaxA_A < 58.0 ou 11.331 < X1Mad < 11.413 ou 2.59 < BIC1 < 2.596 |
41.5 | 154 | 232 | 293 | |
| 21 | Oily | 8.515 < IVDE ou 6.447 < VE2_D < 6.6 et 0.101 < SM3_Dt < 0.203 ou 1.151 < CID < 1.155 ou 0.641 < VR1_X < 0.701 et 5.0 < SpMaxA_A < 58.0 ou 58.532 < MWC01 < 58.768 ou 11.331 < X1Mad < 11.413 ou 1.004 < IC1 < 1.056 ou 2.59 < BIC1 < 2.596 |
41.5 | 154 | 232 | 293 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| J_H2 | Balaban-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X1Mad | connectivity topochemical index | Connectivity indices | Randic-like connectivity indices | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| VE1_Dt | coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X0A | average connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| 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) | |
| 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 | |
| ON1V | overall modified Zagreb index of order 1 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| VR3_D/Dt | logarithmic Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| VE2_D | average coefficient of the last eigenvector from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| J_D/Dt | Balaban-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/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)) | |
| 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 | |
| IDE | mean information content on the distance equality | Information indices | Basic descriptors | |
| Dz | Pogliani index | Topological indices | Vertex degree-based indices | |
| VR3_H2 | logarithmic Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| ON0V | overall modified Zagreb index of order 0 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| MPC08 | molecular path count of order 8 | Walk and path counts | Path counts | |
| 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 | |
| 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 | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| 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)) | |
| VR2_L | normalized Randic-like eigenvector-based index from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| 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 | |
| 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 | |
| Wi_D/Dt | Wiener-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| piPC04 | molecular multiple path count of order 4 | Walk and path counts | Multiple path counts | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based 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 | |
| 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) | |
| 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 | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-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) | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| 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 | |
| WiA_Dt | average Wiener-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| 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) | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Mp | mean atomic polarizability (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) | |
| Chi_X | Randic-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM2_X | spectral moment of order 2 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| 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)) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) |