Table 5.
Endpoint paths and their lengths (δ) considered for the best/relevant QSAR’s correlations’ models of Table 4, in cases V2/(i) and V6/(ii) for longest SMILES molecular chain (LoSMoC) and in cases V5/(i) and V2/(ii) for branching SMILES (BraS) selected compounds’ sets from Table 3, upon the Euclidian metrics of Equation (17) applied on the first four shortest intermediary QSAR models of Table 4; the overall first three shortest path-lengths are identified in each configuration case by bolding and labeling as alpha (α), beta (β) and gamma (γ) superscripts, respectively.
| LoSMoC | BraS | ||||||
|---|---|---|---|---|---|---|---|
| Path | δV2/(i) | Path | δV6/(ii) | Path | δV5/(i) | Path | δV2/(ii) |
| I1-II1-III5-V | 0.363999003 | I1-II1-III1-V | 0.15216027 | I1-II1-III5-V | 0.339267818 | I1-II1-III3-V | 0.247430746 |
| I1-II1-III7-V | 0.363945917 | I1-II1-III2-V | 0.15219933 | I1-II1-III6-V | 0.328852605 γ | I1-II1-III4-V | 0.250851034 |
| I1-II1-III8-V | 0.363872037 | I1-II1-III3-V | 0.15232909 | I1-II1-III9-V | 0.323160465 β | I1-II1-III6-V | 0.246918396 |
| I1-II7-III5-V | 0.36586301 | I1-II2-III1-V | 0.13669055 | I1-II2-III5-V | 0.344705061 | I1-II2-III3-V | 0.277498475 |
| I1-II7-III7-V | 0.365814373 | I1-II2-III2-V | 0.13669292 | I1-II2-III6-V | 0.332349493 | I1-II2-III4-V | 0.27890546 |
| I1-II7-III8-V | 0.365747157 | I1-II2-III3-V | 0.13670114 | I1-II2-III9-V | 0.301780663 α | I1-II2-III6-V | 0.277296451 |
| I1-II8-III5-V | 0.378790523 | I1-II3-III1-V | 0.12960764 | I1-II3-III5-V | 0.339863056 | I1-II3-III3-V | 0.345661527 |
| I1-II8-III7-V | 0.378770846 | I1-II3-III2-V | 0.12961931 | I1-II3-III6-V | 0.330206319 | I1-II3-III4-V | 0.345678373 |
| I1-II8-III8-V | 0.378746997 | I1-II3-III3-V | 0.12965837 | I1-II3-III9-V | 0.332807819 | I1-II3-III6-V | 0.345670347 |
| I1-II9-III5-V | 0.387593286 | I1-II4-III1-V | 0.12810286 α | I1-II4-III5-V | 0.350074672 | I1-II4-III3-V | 0.341600891 |
| I1-II9-III7-V | 0.387591632 | I1-II4-III2-V | 0.1281234 β | I1-II4-III6-V | 0.342969246 | I1-II4-III4-V | 0.341675065 |
| I1-II9-III8-V | 0.387594763 | I1-II4-III3-V | 0.12819186 γ | I1-II4-III9-V | 0.369568114 | I1-II4-III6-V | 0.34160106 |
| I2-II1-III5-V | 0.031042298 | I2-II1-III1-V | 0.51504227 | I2-II1-III5-V | 0.392905816 | I2-II1-III3-V | 0.189846412 |
| I2-II1-III7-V | 0.030413493 | I2-II1-III2-V | 0.51505381 | I2-II1-III6-V | 0.383948387 | I2-II1-III4-V | 0.194283111 |
| I2-II1-III8-V | 0.029516257 β | I2-II1-III3-V | 0.51509217 | I2-II1-III9-V | 0.379084442 | I2-II1-III6-V | 0.18917817 |
| I2-II7-III5-V | 0.030467382 | I2-II2-III1-V | 0.43487567 | I2-II2-III5-V | 0.411103551 | I2-II2-III3-V | 0.170615371 β |
| I2-II7-III7-V | 0.029877668 γ | I2-II2-III2-V | 0.43487642 | I2-II2-III6-V | 0.40080012 | I2-II2-III4-V | 0.172894351 γ |
| I2-II7-III8-V | 0.029043119 α | I2-II2-III3-V | 0.434879 | I2-II2-III9-V | 0.37584055 | I2-II2-III6-V | 0.17028659 α |
| I2-II8-III5-V | 0.033370142 | I2-II3-III1-V | 0.44987922 | I2-II3-III5-V | 0.388579959 | I2-II3-III3-V | 0.229289585 |
| I2-II8-III7-V | 0.033146038 | I2-II3-III2-V | 0.44988258 | I2-II3-III6-V | 0.38016273 | I2-II3-III4-V | 0.22931498 |
| I2-II8-III8-V | 0.032872383 | I2-II3-III3-V | 0.44989384 | I2-II3-III9-V | 0.382424544 | I2-II3-III6-V | 0.229302881 |
| I2-II9-III5-V | 0.04049457 | I2-II4-III1-V | 0.46505147 | I2-II4-III5-V | 0.382158589 | I2-II4-III3-V | 0.225267191 |
| I2-II9-III7-V | 0.040478734 | I2-II4-III2-V | 0.46505713 | I2-II4-III6-V | 0.375660505 | I2-II4-III4-V | 0.225379654 |
| I2-II9-III8-V | 0.040508702 | I2-II4-III3-V | 0.46507599 | I2-II4-III9-V | 0.400091867 | I2-II4-III6-V | 0.225267448 |
| I3-II1-III5-V | 0.340602068 | I3-II1-III1-V | 0.29305119 | I3-II1-III5-V | 0.371725449 | I3-II1-III3-V | 0.606860446 |
| I3-II1-III7-V | 0.340545335 | I3-II1-III2-V | 0.29307147 | I3-II1-III6-V | 0.36224466 | I3-II1-III4-V | 0.608262992 |
| I3-II1-III8-V | 0.340466377 | I3-II1-III3-V | 0.29313888 | I3-II1-III9-V | 0.357085205 | I3-II1-III6-V | 0.606651729 |
| I3-II7-III5-V | 0.342455676 | I3-II2-III1-V | 0.22803128 | I3-II2-III5-V | 0.386400836 | I3-II2-III3-V | 0.681535121 |
| I3-II7-III7-V | 0.342403714 | I3-II2-III2-V | 0.2280327 | I3-II2-III6-V | 0.375420048 | I3-II2-III4-V | 0.682109209 |
| I3-II7-III8-V | 0.342331902 | I3-II2-III3-V | 0.22803762 | I3-II2-III9-V | 0.34864824 | I3-II2-III6-V | 0.681452889 |
| I3-II8-III5-V | 0.355336832 | I3-II3-III1-V | 0.23734499 | I3-II3-III5-V | 0.368802149 | I3-II3-III3-V | 0.75781421 |
| I3-II8-III7-V | 0.355315856 | I3-II3-III2-V | 0.23735136 | I3-II3-III6-V | 0.359922688 | I3-II3-III4-V | 0.757821894 |
| I3-II8-III8-V | 0.355290432 | I3-II3-III3-V | 0.23737269 | I3-II3-III9-V | 0.362310878 | I3-II3-III6-V | 0.757818233 |
| I3-II9-III5-V | 0.364129287 | I3-II4-III1-V | 0.24859544 | I3-II4-III5-V | 0.367313037 | I3-II4-III3-V | 0.753713772 |
| I3-II9-III7-V | 0.364127526 | I3-II4-III2-V | 0.24860602 | I3-II4-III6-V | 0.360547493 | I3-II4-III4-V | 0.753747392 |
| I3-II9-III8-V | 0.364130859 | I3-II4-III3-V | 0.24864131 | I3-II4-III9-V | 0.385936759 | I3-II4-III6-V | 0.753713849 |
| I4-II1-III5-V | 0.525288611 | I4-II1-III1-V | 0.32781038 | I4-II1-III5-V | 0.448453944 | I4-II1-III3-V | 0.369625875 |
| I4-II1-III7-V | 0.525251826 | I4-II1-III2-V | 0.32782851 | I4-II1-III6-V | 0.440627193 | I4-II1-III4-V | 0.371924125 |
| I4-II1-III8-V | 0.525200637 | I4-II1-III3-V | 0.32788877 | I4-II1-III9-V | 0.436395432 | I4-II1-III6-V | 0.369283099 |
| I4-II7-III5-V | 0.527198557 | I4-II2-III1-V | 0.25851495 | I4-II2-III5-V | 0.472588851 | I4-II2-III3-V | 0.42730628 |
| I4-II7-III7-V | 0.527164806 | I4-II2-III2-V | 0.2585162 | I4-II2-III6-V | 0.463653781 | I4-II2-III4-V | 0.428221331 |
| I4-II7-III8-V | 0.527118165 | I4-II2-III3-V | 0.25852055 | I4-II2-III9-V | 0.442255821 | I4-II2-III6-V | 0.42717511 |
| I4-II8-III5-V | 0.540332774 | I4-II3-III1-V | 0.26942851 | I4-II3-III5-V | 0.441695569 | I4-II3-III3-V | 0.500330351 |
| I4-II8-III7-V | 0.54031898 | I4-II3-III2-V | 0.26943412 | I4-II3-III6-V | 0.434308982 | I4-II3-III4-V | 0.500341989 |
| I4-II8-III8-V | 0.540302262 | I4-II3-III3-V | 0.26945292 | I4-II3-III9-V | 0.436290182 | I4-II3-III6-V | 0.500336444 |
| I4-II9-III5-V | 0.549182204 | I4-II4-III1-V | 0.281784 | I4-II4-III5-V | 0.426373085 | I4-II4-III3-V | 0.496246943 |
| I4-II9-III7-V | 0.549181037 | I4-II4-III2-V | 0.28179334 | I4-II4-III6-V | 0.420558718 | I4-II4-III4-V | 0.496298005 |
| I4-II9-III8-V | 0.549183247 | I4-II4-III3-V | 0.28182447 | I4-II4-III9-V | 0.44251816 | I4-II4-III6-V | 0.49624706 |
| I5-II1-III5-V | 0.657190923 | I5-II1-III1-V | 0.3508471 | I5-II1-III5-V | 0.534442949 | I5-II1-III3-V | 0.238824486 |
| I5-II1-III7-V | 0.657161522 | I5-II1-III2-V | 0.35086404 | I5-II1-III6-V | 0.52789265 | I5-II1-III4-V | 0.242366256 |
| I5-II1-III8-V | 0.657120609 | I5-II1-III3-V | 0.35092035 | I5-II1-III9-V | 0.524365617 | I5-II1-III6-V | 0.238293632 |
| I5-II7-III5-V | 0.65912139 | I5-II2-III1-V | 0.27934081 | I5-II2-III5-V | 0.563677521 | I5-II2-III3-V | 0.265077074 |
| I5-II7-III7-V | 0.659094395 | I5-II2-III2-V | 0.27934197 | I5-II2-III6-V | 0.556207653 | I5-II2-III4-V | 0.266549633 |
| I5-II7-III8-V | 0.659057091 | I5-II2-III3-V | 0.27934599 | I5-II2-III9-V | 0.53850008 | I5-II2-III6-V | 0.264865576 |
| I5-II8-III5-V | 0.672348982 | I5-II3-III1-V | 0.29108509 | I5-II3-III5-V | 0.52553652 | I5-II3-III3-V | 0.332571954 |
| I5-II8-III7-V | 0.672337897 | I5-II3-III2-V | 0.29109028 | I5-II3-III6-V | 0.519343768 | I5-II3-III4-V | 0.332589464 |
| I5-II8-III8-V | 0.672324461 | I5-II3-III3-V | 0.29110768 | I5-II3-III9-V | 0.521001709 | I5-II3-III6-V | 0.332581122 |
| I5-II9-III5-V | 0.681219886 | I5-II4-III1-V | 0.30401219 | I5-II4-III5-V | 0.502030388 | I5-II4-III3-V | 0.328514246 |
| I5-II9-III7-V | 0.681218945 | I5-II4-III2-V | 0.30402085 | I5-II4-III6-V | 0.497101738 | I5-II4-III4-V | 0.328591374 |
| I5-II9-III8-V | 0.681220726 | I5-II4-III3-V | 0.30404971 | I5-II4-III9-V | 0.515812781 | I5-II4-III6-V | 0.328514423 |