| # | 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% < 0.161 ou 105.32 < SRW06 < 112.74 ou 1.794 < TIC5 < 1.858 ou 8.416 < VR3_D < 8.547 ou 0.363 < VR1_X < 0.448 ou 2.491 < H_Dt < 2.652 ou 1.133 < HyWi_Dt < 1.223 ou 0.732 < SpMax_Dt ou 0.123 < SM3_Dt < 0.125 ou SM5_Dt < 0.071 |
92.21 | 1480 | 1576 | 1509 | ||
| 3 | nHet = 12.0 ou 1.9 < D/Dtr09 < 5.7 ou 174.46 < SRW06 < 179.92 ou 186.0 < X1MulPer < 196.0 ou 13.68 < IC5 < 15.183 ou 4.76 < BIC1 < 4.796 ou 10.857 < SpPosLog_D < 10.976 ou SpMaxA_X < 4.156 ou 1.163 < VE2_X < 1.221 ou 3.577 < SM2_D/Dt < 3.888 |
91.58 | 1470 | 1537 | 1538 | ||
| 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 | 33.723 < Mv < 34.821 ou 317.0 < X1MulPer < 357.0 ou 11.961 < IDDE < 12.722 ou 0.111 < Vindex < 0.114 ou 0.058 < Yindex < 0.06 ou 1.959 < IC1 ou 4.948 < SpAD_X < 5.16 ou 4.761 < Ho_D/Dt < 4.845 ou VR1_D/Dt < 3.131 ou 1.004 < VE1_Dz(Z) < 1.112 |
89.15 | 1431 | 1513 | 1523 | ||
| 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 | X% < 0.196 ou 36.727 < SRW02 < 70.727 ou 59.651 < SRW04 < 62.641 ou 178.42 < SRW06 < 188.36 ou 0.224 < HDcpx < 0.232 ou 8.09 < Chi_D < 8.268 ou 8.796 < SpPosLog_D < 9.086 ou 1.219 < VE2_X ou 0.507 < SpPosA_Dt < 0.563 ou SpPos_Dz(Z) < 0.808 |
87.91 | 1411 | 1575 | 1441 | ||
| 8 | 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 | |
| 9 | ou Jasmin |
VR1_X < 2.484 et 0.479 < SM2_H2 < 0.484 ou RFD < 8.0 et PCR < 10.0 ou 282.89 < MWC03 < 285.59 ou 1.981 < X0sol < 2.23 ou 4054.0 < RDSQ < 4170.0 ou 8.012 < Chi_D < 8.019 ou 4.816 < J_X < 4.889 ou 3.744 < WiA_Dt < 3.77 |
76.19 | 1223 | 1239 | 1589 | |
| 10 | 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 | |
| 11 | Vanilin | 19.403 < Mv < 19.516 ou 1.267 < VE2_X < 1.292 et 11.574 < Mp < 14.625 et 1.511 < IC3 < 3.461 ou VR3_X = 3.342 et 10.0 < D/Dtr11 et 2.949 < SpPosLog_H2 < 4.385 |
69.23 | 18 | 26 | 18 | |
| 12 | Piney | 3.1 < D/Dtr11 et 1.372 < IC1 < 1.846 et 0.265 < SM4_H2 < 0.332 et 1.792 < SpPos_Dz(Z) < 1.924 ou Wi_D = 6.845 et 4.135 < H_Dt < 6.87 et 0.08 < SM3_Dt ou 0.38 < HDcpx < 0.387 et 30.621 < MAXDP |
66.66 | 20 | 29 | 21 | |
| 13 | 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 | |
| 14 | 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 | |
| 15 | Phenolic | 0.5 < S2K < 0.75 et 1.702 < IC3 < 3.391 et 0.816 < SpAD_A < 1.461 et 0.454 < SM2_H2 < 0.483 ou 5.05 < SM4_X < 5.056 et 93.03 < SRW02 et HDcpx < 0.342 et 1.254 < IC1 < 1.953 et 0.045 < SM3_Dt < 0.062 et SM5_Dt < 0.033 |
56.66 | 17 | 24 | 23 | |
| 16 | Camphor | 0.571 < GNar < 0.8 ou 4.117 < BIC1 < 4.156 et IC1 < 1.395 ou 48.0 < MWC01 < 48.104 ou 529.0 < X4sol < 545.0 ou 1.667 < IVDE < 1.688 ou 1.343 < SM5_Dz(Z) < 1.531 et 2.914 < SpPos_H2 ou VE1_Dt = 11.475 et 0.722 < WiA_Dz(Z) < 3.457 |
54.87 | 45 | 66 | 61 | |
| 17 | Sour | 0.071 < X% < 0.281 et 18.0 < IAC < 448.0 et 0.2 < HDcpx < 0.305 et 2.132 < IC1 < 3.046 ou 2.899 < BIC1 < 2.91 et 26.3 < D/Dtr07 et 8.181 < IC5 < 22.211 et 0.149 < VR1_X < 0.483 ou 0.971 < SpAD_A < 0.983 et 0.096 < EE_Dt < 0.207 |
52.77 | 19 | 25 | 30 | |
| 18 | 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 | |
| 19 | Caramelic | ON0V = 5.0 ou X4Av = 8.0 et 1.056 < VE2_X < 1.296 et 2.511 < VR2_Dz(Z) ou MW = 158.22 ou 14.832 < Sp < 14.923 ou MWC09 = 220.0 ou 126.768 < SRW08 < 127.012 ou 4.486 < Ho_X < 4.505 et 0.832 < IC3 < 4.44 |
50.66 | 38 | 55 | 58 | |
| 20 | Buterry | 4.816 < BIC1 < 4.835 ou Chi_D/Dt < 0.667 et 1.747 < IC1 < 2.407 et 9.38 < IC5 < 20.747 et 0.473 < SM2_H2 < 0.531 et 0.616 < SpMax_Dt < 0.683 et 0.179 < SpMAD_Dt < 0.268 et 0.09 < EE_Dt < 0.154 et 1.792 < VR2_Dz(Z) < 2.531 |
50.0 | 17 | 28 | 23 | |
| 21 | Citrus | 40.997 < SRW04 < 50.0 et 46.85 < SpPosLog_D/Dt < 47.528 ou BIC1 = 5.982 ou 6.772 < VE2_D < 6.774 ou 0.423 < VR1_X < 0.432 ou 0.241 < EE_Dt < 0.247 et 1.114 < VE1_Dz(Z) < 1.969 ou 7.774 < IDDE < 7.779 ou 5.322 < IVDE < 5.358 ou 3788.11 < HyWi_Dz(Z) < 3879.25 |
50.0 | 50 | 78 | 72 | |
| 22 | Honey | 3.841 < SpPos_X < 3.862 ou 4.15 < SpMaxA_X < 4.706 et 9.507 < IC5 < 15.272 et 0.099 < VR1_H2 < 0.106 ou 1.971 < VR1_X < 2.019 ou 14.958 < Chi_H2 < 15.079 et 0.062 < Yindex ou 1.497 < ChiA_Dt < 1.498 et 1.795 < IC1 ou SRW10 = 6.417 |
50.0 | 33 | 56 | 43 | |
| 23 | Anisic ou Mossy |
3.906 < X0A < 6.576 et 980.0 < X4sol < 1902.0 et 0.479 < IC3 < 1.967 et 1.166 < VR1_X < 2.367 ou VR2_A = 5.753 ou 6.633 < VR3_D/Dt < 6.634 et 1.201 < MPC06 < 2.222 et 0.074 < EE_Dt < 0.116 |
48.88 | 22 | 41 | 26 | |
| 24 | Hyacinth | 0.063 < X% et 4.219 < J_X < 4.394 et Ho_X < 3.976 et 0.034 < SM5_Dt < 0.045 ou 6.743 < SpPos_H2 < 6.805 et NRS < 0.0 et 0.27 < HDcpx < 0.322 et 1.147 < VR1_X et 0.106 < EE_Dt ou 250.0 < Psi_e_1d < 252.0 |
47.72 | 21 | 31 | 34 | |
| 25 | Gassy | D/Dtr09 < 4.2 et 0.983 < IC5 < 2.889 et 3.801 < SIC1 < 9.253 ou 132.792 < MWC05 < 133.124 ou 0.91 < IVDE < 0.942 ou 0.925 < IC1 < 0.943 ou 8.095 < TIC1 < 8.197 et X0sol < 2.162 et 0.56 < SpMax_Dt < 0.791 |
47.54 | 29 | 47 | 43 | |
| 26 | Waxy | 1.8 < D/Dtr11 < 5.3 et 0.103 < Vindex < 0.121 et 1.81 < TIC5 < 2.262 et 0.209 < EE_Dt < 0.252 ou 1.192 < VE2_X < 1.194 et SpMax_Dt < 0.711 ou 2.98 < SpPosLog_H2 < 2.997 et X% < 0.297 et 2.1 < MPC06 |
47.5 | 38 | 63 | 55 | |
| 27 | Banana ou Brandy |
1.315 < BIC3 < 1.323 ou 0.252 < SM6_H2 < 0.26 et 125.471 < BAC < 153.471 et 0.127 < EE_Dt < 0.179 ou 1.678 < IC1 < 1.679 et 0.171 < VE2_H2 ou 4.134 < H_Dz(Z) < 4.136 et 3.174 < IC3 < 4.358 ou X0v = 10.0 et 1.152 < VE1_Dz(Z) |
46.55 | 27 | 48 | 37 | |
| 28 | Orange | 8.769 < IDDE < 10.716 ou J_D/Dt = 39.192 et X% < 0.267 et Rbrid < 25.0 et 32.3 < D/Dtr07 < 39.1 et 2.7 < D/Dtr11 < 5.1 et 0.048 < Yindex < 0.073 ou SM4_H2 = 0.395 et 7.398 < IVDE et 1.962 < TIC5 < 2.273 |
46.34 | 19 | 32 | 28 | |
| 29 | Floral ou Nut |
8.328 < SpPos_D < 8.444 ou 0.078 < VR1_H2 < 0.111 ou 2.264 < AVS_D/Dt < 2.611 et 1.0 < nBnz < 4.0 et 0.033 < Yindex < 0.101 et 0.349 < SpPosA_Dt < 2.219 ou 0.912 < CID < 0.927 ou 9.965 < VR3_H2 < 10.172 ou 2.843 < H_Dt < 2.938 et 2.938 < X4v < 29.431 |
46.26 | 446 | 520 | 890 | |
| 30 | Medicinal | 0.333 < HDcpx < 0.352 ou 4.447 < SpPos_X < 4.46 et 1.574 < VE1_Dz(Z) < 1.894 ou 108.1 < MW < 108.15 ou 198.0 < MWC09 < 199.0 et 1.592 < IC3 < 3.888 ou 6.017 < SIC3 < 6.02 et 0.806 < CID < 1.102 et 0.549 < S0K < 0.613 |
46.15 | 24 | 41 | 35 | |
| 31 | Apple | 30.4 < D/Dtr07 < 31.4 et 1.48 < IC1 < 1.757 et 0.048 < SM5_Dt < 0.077 ou 30.651 < SRW04 < 31.651 ou 4.82 < BIC1 < 4.825 ou 0.691 < SM3_Dz(Z) < 0.696 et 1.027 < VE2_X < 1.099 ou 60.056 < TIC1 < 60.521 et 2.281 < WiA_Dz(Z) |
44.87 | 35 | 56 | 57 | |
| 32 | Green et Leafy |
0.234 < SpMAD_Dt < 0.286 et 0.889 < SM5_Dz(Z) < 0.936 ou ZM2V = 2.0 ou 144.258 < SRW08 < 145.126 et 0.958 < CID < 1.321 ou 5.494 < SpAD_D/Dt < 5.495 et 1.431 < IC3 < 3.736 et TIC1 < 46.111 ou 55.019 < SM1_Dz(Z) < 55.071 et 31.0 < D/Dtr07 < 37.5 |
44.82 | 26 | 44 | 40 | |
| 33 | Jasmin | 20.248 < IC5 < 21.434 ou 0.143 < VE2_H2 < 0.151 et 1.025 < IC1 < 2.098 et 0.031 < SM5_Dt < 0.085 et 2.649 < VR1_D/Dt < 3.078 ou 0.169 < Vindex < 0.17 et 2.996 < AVS_X et 3.148 < H_Dt < 4.83 et 1.252 < HyWi_Dt < 2.53 ou SpMaxA_X = 3.976 |
44.44 | 20 | 29 | 36 | |
| 34 | Almond ou Tobacco |
1.0 < nCsp2 et X4 < 2.944 et 6.013 < IC5 < 14.861 et 0.295 < SM4_H2 < 0.336 ou 12.5 < D/Dtr09 ou S0K = 0.532 et SpPosA_Dt < 1.022 ou 46.245 < SpPosLog_D/Dt < 46.429 ou SM5_Dz(Z) = 0.529 et 1.036 < VE2_X < 1.384 |
44.15 | 34 | 57 | 54 | |
| 35 | Animal | 3.7 < D/Dtr09 < 8.3 ou 13.075 < SIC1 < 13.33 et 16.0 < X0Av < 67.0 et 1.176 < HyWi_Dt < 3.522 ou TPC = 12.5 et Ho_X < 5.654 ou CID = 1.076 ou 0.208 < X2v < 0.278 et 3.584 < SM6_X < 7.777 |
42.42 | 28 | 51 | 43 | |
| 36 | Creamy ou Ethereal |
2.0 < N% < 4.0 ou SpPosA_Dt < 0.399 et 0.052 < IC1 < 2.324 et SM6_X < 4.477 ou 354.413 < BAC < 394.563 et 6.3 < D/Dtr11 ou 53.752 < SRW04 < 53.765 ou 3.939 < IC3 < 3.943 ou 13.667 < TIC3 < 15.0 ou 13.651 < SpMaxA_Dz(Z) < 14.897 |
42.29 | 107 | 172 | 188 | |
| 37 | Almond ou Animal |
3.8 < D/Dtr09 et 15.0 < RDSQ < 1423.0 et SpMaxA_A < 10.0 ou 16.818 < Mv < 16.862 ou CID = 1.076 ou 3.196 < X4 < 3.197 ou X0sol = 1.863 ou 10.362 < SpPosLog_D < 10.363 ou 4.086 < H_Dz(Z) < 4.132 et S2K < 0.917 |
41.58 | 42 | 75 | 68 | |
| 38 | Honey ou Lilly |
1.771 < IC1 et 4.303 < J_X < 4.532 et 3.841 < SpMaxA_X < 4.523 et 1.628 < VR2_Dz(Z) < 2.67 ou 121.13 < SRW06 < 121.62 ou 416.0 < X1MulPer < 434.0 ou 9.602 < SIC3 < 9.628 ou 1.257 < HyWi_Dt < 1.26 ou 3.271 < SpPos_D/Dt < 3.275 ou 39.647 < SM6_D/Dt < 39.674 |
41.53 | 54 | 81 | 103 | |
| 39 | Ambre ou Honey |
4.15 < SpMaxA_X < 4.844 ou 6.246 < SpMaxA_D/Dt < 7.541 et 1.588 < piPC06 < 1.826 et 0.251 < HDcpx < 0.283 ou 8.588 < J_D < 8.591 et 1.645 < IC1 < 2.589 ou 4.948 < IC3 < 4.999 ou 2.507 < BIC3 < 2.525 ou 42.302 < SM6_D/Dt < 42.612 ou 1.842 < SpPos_Dz(Z) < 1.846 |
39.69 | 52 | 93 | 90 | |
| 40 | Berry ou Fatty |
1.245 < CID < 1.343 ou 0.093 < SM5_Dt < 0.128 et 0.188 < X% < 0.31 et 1.714 < IC3 < 4.57 et 0.156 < EE_Dt et 0.619 < SpPos_Dz(Z) < 1.406 ou 101.225 < SRW08 < 102.157 ou 200.0 < IAC < 212.0 ou 4.67 < WiA_Dt < 4.671 ou 2.286 < ChiA_Dt < 2.303 |
38.93 | 102 | 157 | 207 | |
| 41 | Oily ou Pear |
5.636 < IDET et 0.467 < S0K < 0.541 ou 1.004 < IC1 < 1.056 et D/Dtr11 < 6.2 ou 0.265 < SM6_H2 < 0.269 et 0.08 < X% < 0.308 ou 43.974 < PW5 < 48.521 ou 1.151 < CID < 1.155 ou 22.363 < IC5 < 25.524 ou 0.436 < VR1_X < 0.445 |
38.81 | 184 | 255 | 403 | |
| 42 | Plum ou Rose |
D/Dtr11 < 10.0 et 4.0 < ZM1Mad < 8.0 et 0.693 < SpMAD_L < 3.091 ou 1.5 < X2v < 2.245 et 2.303 < Ho_X < 5.076 ou 2.403 < IC3 < 2.718 et 1.893 < TIC5 < 2.372 et 1.099 < SpPosLog_X < 4.586 ou 8.518 < Chi_D < 8.547 ou 3.78 < H_Dz(Z) < 3.783 |
38.46 | 125 | 195 | 255 | |
| 43 | Balsamic ou Hay |
0.353 < S2K < 0.667 ou 4.543 < SpPos_X < 5.476 et 8.452 < IC5 < 19.568 et 1.371 < VR1_X < 3.034 ou 106.0 < BAC < 106.15 ou 60.82 < X2 < 62.297 et NRS < 0.0 ou 69.971 < MWC01 < 70.082 ou 251.493 < SRW08 < 254.889 ou 39.595 < J_D/Dt < 39.696 |
37.26 | 98 | 174 | 187 | |
| 44 | Earthy ou Ethereal |
1.367 < IC1 < 1.675 ou HyWi_Dt < 0.728 et SM6_X < 4.369 et VE2_X < 1.138 ou 158.026 < SRW08 < 158.42 ou 3125.0 < XMOD < 3169.0 ou 435.0 < IAC < 443.0 ou 9.202 < IDE < 9.221 ou 4.13 < SM2_D/Dt < 4.14 ou 204.347 < ChiA_Dz(Z) < 205.185 |
36.93 | 130 | 226 | 256 | |
| 45 | Balsamic ou Tarry |
0.545 < S2K et 0.525 < S0K < 0.572 ou 4.025 < Chi_X < 4.229 et 1.201 < IC1 < 2.924 et 1.166 < VR1_X ou 106.0 < BAC < 106.15 ou 104.987 < SRW04 < 105.661 ou 8.873 < J_D < 8.902 ou 3.237 < VR1_D/Dt < 3.254 et VE2_D/Dt < 1.39 |
35.46 | 100 | 174 | 208 | |
| 46 | Orange-blossom ou Spicy |
7.0 < ZM1MulPer ou 0.087 < VR1_H2 < 0.09 et 0.896 < SpAD_A < 1.838 ou 10.647 < SpPos_D < 10.807 et 3.6 < D/Dtr11 < 13.0 ou 18.692 < PW5 < 22.607 ou 7.762 < VE2_D < 7.797 et 0.262 < SM4_H2 < 0.327 ou 1033.0 < X4sol < 1039.0 ou 6.991 < SIC3 < 6.999 |
35.1 | 86 | 158 | 173 | |
| 47 | Apricot ou Tobacco |
1.684 < IC1 < 1.822 et 10.301 < SM2_X < 10.975 et 0.032 < SM5_Dt < 0.075 ou 2.301 < IDDE < 2.413 ou 1.251 < IDET < 1.27 et 0.59 < SM5_Dz(Z) < 0.913 ou 5.522 < WiA_Dt < 5.545 et 9.749 < SpPosLog_D < 11.216 ou 2.813 < VR2_Dz(Z) < 2.815 et 3.314 < IC5 < 22.783 |
34.44 | 31 | 61 | 60 | |
| 48 | Earthy ou Peachy |
nBnz = 2.0 ou 44.8 < D/Dtr07 < 46.9 et 0.982 < SpPosA_Dt < 1.468 ou 1.608 < VE1_Dz(Z) < 1.618 et 0.663 < IC1 < 1.785 ou 1.217 < VE2_D/Dt < 1.22 et 1.414 < piPC02 < 3.536 ou 15.675 < IDDE < 16.431 ou 5.244 < IDET < 5.293 ou 6.777 < SIC3 < 6.82 |
31.44 | 50 | 102 | 107 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| X0v | valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| 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)) | |
| 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 | |
| nBnz | number of benzene-like rings | Ring descriptors | Basic descriptors | |
| SpMaxA_A | normalized leading eigenvalue from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X4Av | average valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| ZM2V | second Zagreb index by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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)) | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| X2Av | average valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| 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 | |
| X0Av | average valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| SM1_Dz(Z) | spectral moment of order 1 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| Psi_e_1d | electrotopological state pseudoconnectivity index - type 1d | Topological indices | E-state indices | |
| PW5 | path/walk 5 - Randic shape index | Topological indices | Path/walk indices | |
| SpMaxA_D/Dt | normalized leading eigenvalue from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpPos_D | spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| Chi_D/Dt | Randic-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| AVS_X | average vertex sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE1_Dt | coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPos_D/Dt | spectral positive sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| X0A | average connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| IDE | mean information content on the distance equality | Information indices | Basic descriptors | |
| SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Ho_X | Hosoya-like index (log function) 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) | |
| SpPosLog_X | logarithmic spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE2_H2 | average coefficient of the last eigenvector from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VR2_A | normalized Randic-like eigenvector-based index from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| AVS_D/Dt | average vertex sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| PHI | Kier flexibility index | Topological indices | Path/walk indices | |
| J_D/Dt | Balaban-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| Chi_X | Randic-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| 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 | |
| XMOD | modified Randic index | Connectivity indices | Randic-like connectivity indices | |
| ON0V | overall modified Zagreb index of order 0 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| Rbrid | ring bridge count | Ring descriptors | Basic descriptors | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Chi_D | Randic-like index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| 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) | |
| SpAD_X | spectral absolute deviation from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| H_Dz(Z) | Harary-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| IVDE | mean information content on the vertex degree equality | Information indices | Basic descriptors | |
| VE2_D | average coefficient of the last eigenvector 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) | |
| SpPos_H2 | spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VR3_D/Dt | logarithmic Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| IDET | total information content on the distance equality | Information indices | Basic descriptors | |
| HyWi_Dz(Z) | hyper-Wiener-like index (log function) from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| IAC | total information index on atomic composition | Information indices | Basic descriptors | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based indices | |
| RFD | ring fusion density | Ring descriptors | Basic descriptors | |
| SM6_D/Dt | spectral moment of order 6 from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Chi_H2 | Randic-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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)) | |
| 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)) | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| NRS | number of ring systems | Ring descriptors | Basic descriptors | |
| SpMaxA_Dz(Z) | normalized leading eigenvalue from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| D/Dtr11 | distance/detour ring index of order 11 | Ring descriptors | Basic descriptors | |
| X1MulPer | multiplicative perturbation connectivity index | Connectivity indices | Randic-like connectivity indices | |
| piPC06 | molecular multiple path count of order 6 | Walk and path counts | Multiple path counts | |
| J_D | Balaban-like index from topological distance matrix (Balaban distance connectivity index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| Mv | mean atomic van der Waals volume (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts | |
| Mp | mean atomic polarizability (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| TIC3 | Total Information Content index (neighborhood symmetry of 3-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) | |
| TIC1 | Total Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| MPC06 | molecular path count of order 6 | Walk and path counts | Path counts | |
| S2K | 2-path Kier alpha-modified shape index | Topological indices | Path/walk indices | |
| D/Dtr09 | distance/detour ring index of order 9 | Ring descriptors | Basic descriptors | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| D/Dtr07 | distance/detour ring index of order 7 | Ring descriptors | Basic descriptors | |
| 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)) | |
| GNar | Narumi geometric topological index | Topological indices | Vertex degree-based indices | |
| Wi_D | Wiener-like index from topological distance matrix (Wiener index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| SpMAD_Dt | spectral mean absolute deviation from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| TPC | total path count | Walk and path counts | ID numbers | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SM4_H2 | spectral moment of order 4 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| PCR | ratio of multiple path count over path coun | Walk and path counts | ID numbers | |
| 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)) | |
| VR3_X | logarithmic Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X4sol | solvation connectivity index of order 4 | Connectivity indices | Solvation connectivity indices | |
| HDcpx | graph distance complexity index (log function) | Information indices | Basic descriptors | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| S0K | Kier symmetry index | Information indices | Basic descriptors | |
| ChiA_Dz(Z) | average Randic-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| X4v | valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| VR3_D | logarithmic Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SpPosLog_H2 | logarithmic spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| WiA_Dt | average Wiener-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X4 | connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| VR3_H2 | logarithmic Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| ZM1Mad | first Zagreb index by Madan vertex degrees | Topological indices | Vertex degree-based indices | |
| X0sol | solvation connectivity index of order 0 | Connectivity indices | Solvation connectivity indices | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| SpMax_Dt | leading eigenvalue from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| MAXDP | maximal electrotopological positive variation | Topological indices | E-state indices | |
| SM6_X | spectral moment of order 6 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpMAD_L | spectral mean absolute deviation from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| SM4_X | spectral moment of order 4 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) | |
| SpMaxA_X | normalized leading eigenvalue from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| SRW10 | self-returning walk count of order 10 | Walk and path counts | Self-returning walk counts | |
| Sp | sum of atomic polarizabilities (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| MWC09 | molecular walk count of order 9 | Walk and path counts | Walk counts |