Secondary metabolite:1-Tert-butyl-3-(4-methoxyphenyl)thiourea
Chemical descriptors
| Tool | Descriptor | Description | Descriptor class | Type | Result |
|---|---|---|---|---|---|
| PaDEL | nAcid | Number of acidic groups. The list of acidic groups is defined by these SMARTS $([O;H1]-[C,S,P]=O), $([*;-;!$(*~[*;+])]), $([NH](S(=O)=O)C(F)(F)F), and $(n1nnnc1) originally presented in JOELib | Acidic Group Count descriptor | 2D | 0 |
| PaDEL | ALogP | Ghose-Crippen LogKow | ALOGP descriptor | 2D | 1.763 |
| PaDEL | ALogp2 | Square of AlogP | ALOGP descriptor | 2D | 3.108 |
| PaDEL | AMR | Molar refractivity | ALOGP descriptor | 2D | 74.361 |
| PaDEL | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol descriptor | 2D | 39.024 |
| PaDEL | naAromAtom | Number of aromatic atoms | Aromatic Atoms Count descriptor | 2D | 0 |
| PaDEL | nAromBond | Number of aromatic bonds | Aromatic Bonds Count descriptor | 2D | 0 |
| PaDEL | nAtom | Number of atoms | Atom Count descriptor | 2D | 34 |
| PaDEL | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count descriptor | 2D | 16 |
| PaDEL | nH | Number of hydrogen atoms | Atom Count descriptor | 2D | 18 |
| PaDEL | nB | Number of boron atoms | Atom Count descriptor | 2D | 0 |
| PaDEL | nC | Number of carbon atoms | Atom Count descriptor | 2D | 12 |
| PaDEL | nN | Number of nitrogen atoms | Atom Count descriptor | 2D | 2 |
| PaDEL | nO | Number of oxygen atoms | Atom Count descriptor | 2D | 1 |
| PaDEL | nS | Number of sulphur atoms | Atom Count descriptor | 2D | 1 |
| PaDEL | nP | Number of phosphorus atoms | Atom Count descriptor | 2D | 0 |
| PaDEL | nF | Number of Fluorine Atoms | Constitutional descriptor | 1D | 0 |
| PaDEL | nCl | Number of chlorine atoms | Atom Count descriptor | 2D | 0 |
| PaDEL | nBr | Number of bromine atoms | Atom Count descriptor | 2D | 0 |
| PaDEL | nI | Number of iodine atoms | Atom Count descriptor | 2D | 0 |
| PaDEL | nX | Number of halogen atoms (F, Cl, Br, I, At, Uus) | Atom Count descriptor | 2D | 0 |
| PaDEL | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2D | 3425.662 |
| PaDEL | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2D | 2962.682 |
| PaDEL | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2D | 4365.835 |
| PaDEL | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2D | 3964.175 |
| PaDEL | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2D | 4277.318 |
| PaDEL | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 2D | 3055.233 |
| PaDEL | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2D | 2387.81 |
| PaDEL | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2D | 2274.527 |
| PaDEL | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 2D | 1542.623 |
| PaDEL | ATS0v | Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 6941.507 |
| PaDEL | ATS1v | Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 8213.609 |
| PaDEL | ATS2v | Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 11326.656 |
| PaDEL | ATS3v | Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 12660.342 |
| PaDEL | ATS4v | Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 11570.347 |
| PaDEL | ATS5v | Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 9443.009 |
| PaDEL | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 7728.176 |
| PaDEL | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 7512.641 |
| PaDEL | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 6229.689 |
| PaDEL | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 253.917 |
| PaDEL | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 261.575 |
| PaDEL | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 442.004 |
| PaDEL | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 544.129 |
| PaDEL | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 644.094 |
| PaDEL | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 454.68 |
| PaDEL | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 365.473 |
| PaDEL | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 320.367 |
| PaDEL | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 392.281 |
| PaDEL | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 2D | 52.943 |
| PaDEL | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2D | 59.253 |
| PaDEL | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2D | 83.245 |
| PaDEL | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 2D | 100.823 |
| PaDEL | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 2D | 101.352 |
| PaDEL | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 2D | 85.366 |
| PaDEL | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 2D | 63.412 |
| PaDEL | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 2D | 59.788 |
| PaDEL | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 2D | 56.323 |
| PaDEL | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 2D | 5565.311 |
| PaDEL | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2D | 5064.369 |
| PaDEL | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2D | 9149.036 |
| PaDEL | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 2D | 11260.042 |
| PaDEL | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 2D | 14834.133 |
| PaDEL | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 2D | 9668.987 |
| PaDEL | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 2D | 8067.459 |
| PaDEL | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 2D | 6603.554 |
| PaDEL | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2D | 9016.805 |
| PaDEL | ATS0s | Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 2D | 86.326 |
| PaDEL | ATS1s | Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2D | 96.452 |
| PaDEL | ATS2s | Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 2D | 147.926 |
| PaDEL | ATS3s | Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2D | 180.276 |
| PaDEL | ATS4s | Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2D | 166.963 |
| PaDEL | ATS5s | Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2D | 127.806 |
| PaDEL | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2D | 100.753 |
| PaDEL | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2D | 106.37 |
| PaDEL | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2D | 99.468 |
| PaDEL | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2D | 100.755 |
| PaDEL | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2D | 87.138 |
| PaDEL | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2D | 75.273 |
| PaDEL | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2D | 55.833 |
| PaDEL | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2D | 48.06 |
| PaDEL | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 2D | 50.921 |
| PaDEL | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2D | 47.756 |
| PaDEL | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2D | 52.896 |
| PaDEL | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 2D | 28.048 |
| PaDEL | AATS0v | Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 204.162 |
| PaDEL | AATS1v | Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 241.577 |
| PaDEL | AATS2v | Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 195.287 |
| PaDEL | AATS3v | Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 178.315 |
| PaDEL | AATS4v | Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 130.004 |
| PaDEL | AATS5v | Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 157.383 |
| PaDEL | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 154.564 |
| PaDEL | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 174.713 |
| PaDEL | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 113.267 |
| PaDEL | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.468 |
| PaDEL | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.693 |
| PaDEL | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.621 |
| PaDEL | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.664 |
| PaDEL | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.237 |
| PaDEL | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.578 |
| PaDEL | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.309 |
| PaDEL | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.45 |
| PaDEL | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 7.132 |
| PaDEL | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.557 |
| PaDEL | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.743 |
| PaDEL | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.435 |
| PaDEL | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.42 |
| PaDEL | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.139 |
| PaDEL | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.423 |
| PaDEL | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.268 |
| PaDEL | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.39 |
| PaDEL | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.024 |
| PaDEL | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 2D | 163.686 |
| PaDEL | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2D | 148.952 |
| PaDEL | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2D | 157.742 |
| PaDEL | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 2D | 158.592 |
| PaDEL | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 2D | 166.676 |
| PaDEL | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 2D | 161.15 |
| PaDEL | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 2D | 161.349 |
| PaDEL | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 2D | 153.571 |
| PaDEL | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2D | 163.942 |
| PaDEL | AATS0s | Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 2D | 2.539 |
| PaDEL | AATS1s | Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2D | 2.837 |
| PaDEL | AATS2s | Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 2D | 2.55 |
| PaDEL | AATS3s | Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2D | 2.539 |
| PaDEL | AATS4s | Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2D | 1.876 |
| PaDEL | AATS5s | Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2D | 2.13 |
| PaDEL | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2D | 2.015 |
| PaDEL | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2D | 2.474 |
| PaDEL | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2D | 1.809 |
| PaDEL | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 2D | 0.351 |
| PaDEL | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 2D | -0.196 |
| PaDEL | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 2D | 0.165 |
| PaDEL | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 2D | -0.228 |
| PaDEL | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 2D | 0.061 |
| PaDEL | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 2D | 0.043 |
| PaDEL | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 2D | -0.076 |
| PaDEL | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 2D | 0.076 |
| PaDEL | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 2D | -0.038 |
| PaDEL | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2D | 1754.773 |
| PaDEL | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2D | 15.945 |
| PaDEL | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2D | 604.557 |
| PaDEL | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2D | -1172.584 |
| PaDEL | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2D | 1481.047 |
| PaDEL | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 2D | -1677.39 |
| PaDEL | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2D | 133.809 |
| PaDEL | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2D | -406.259 |
| PaDEL | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 2D | 172.421 |
| PaDEL | ATSC0v | Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1811.274 |
| PaDEL | ATSC1v | Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -64.505 |
| PaDEL | ATSC2v | Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 417.624 |
| PaDEL | ATSC3v | Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -1246.775 |
| PaDEL | ATSC4v | Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1298.493 |
| PaDEL | ATSC5v | Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -834.948 |
| PaDEL | ATSC6v | Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 377.364 |
| PaDEL | ATSC7v | Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -946.878 |
| PaDEL | ATSC8v | Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -218.972 |
| PaDEL | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 1.68 |
| PaDEL | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.078 |
| PaDEL | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.319 |
| PaDEL | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -1.078 |
| PaDEL | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.375 |
| PaDEL | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.421 |
| PaDEL | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.009 |
| PaDEL | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.425 |
| PaDEL | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.201 |
| PaDEL | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 2D | 10.597 |
| PaDEL | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.6 |
| PaDEL | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.852 |
| PaDEL | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 2D | -4.623 |
| PaDEL | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 2D | 8.1 |
| PaDEL | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 2D | -6.588 |
| PaDEL | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.253 |
| PaDEL | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 2D | -4.643 |
| PaDEL | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.614 |
| PaDEL | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 2D | 52.41 |
| PaDEL | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2D | -7.457 |
| PaDEL | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2D | -10.615 |
| PaDEL | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 2D | -8.676 |
| PaDEL | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 2D | 12.027 |
| PaDEL | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.116 |
| PaDEL | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 2D | 6.356 |
| PaDEL | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 2D | -12.652 |
| PaDEL | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2D | -11.877 |
| PaDEL | ATSC0s | Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 2D | 12.661 |
| PaDEL | ATSC1s | Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2D | -2.536 |
| PaDEL | ATSC2s | Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 2D | 6.664 |
| PaDEL | ATSC3s | Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2D | -10.111 |
| PaDEL | ATSC4s | Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2D | 5.326 |
| PaDEL | ATSC5s | Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2D | -2.513 |
| PaDEL | ATSC6s | Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2D | 3.175 |
| PaDEL | ATSC7s | Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2D | -3.661 |
| PaDEL | ATSC8s | Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2D | -2.228 |
| PaDEL | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Auto correlation descriptor | 2D | 0.01 |
| PaDEL | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 2D | -0.006 |
| PaDEL | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 2D | 0.003 |
| PaDEL | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 2D | -0.003 |
| PaDEL | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 2D | 0.001 |
| PaDEL | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 2D | 0.001 |
| PaDEL | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 2D | -0.002 |
| PaDEL | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 2D | 0.002 |
| PaDEL | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 2D | -0.001 |
| PaDEL | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Auto correlation descriptor | 2D | 51.611 |
| PaDEL | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2D | 0.469 |
| PaDEL | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2D | 10.423 |
| PaDEL | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2D | -16.515 |
| PaDEL | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2D | 16.641 |
| PaDEL | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 2D | -27.957 |
| PaDEL | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2D | 2.676 |
| PaDEL | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2D | -9.448 |
| PaDEL | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 2D | 3.135 |
| PaDEL | AATSC0v | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 53.273 |
| PaDEL | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -1.897 |
| PaDEL | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 7.2 |
| PaDEL | AATSC3v | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -17.56 |
| PaDEL | AATSC4v | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 14.59 |
| PaDEL | AATSC5v | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -13.916 |
| PaDEL | AATSC6v | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 7.547 |
| PaDEL | AATSC7v | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -22.02 |
| PaDEL | AATSC8v | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -3.981 |
| PaDEL | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.049 |
| PaDEL | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.002 |
| PaDEL | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.006 |
| PaDEL | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.015 |
| PaDEL | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.004 |
| PaDEL | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.007 |
| PaDEL | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0 |
| PaDEL | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.01 |
| PaDEL | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.004 |
| PaDEL | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.312 |
| PaDEL | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.018 |
| PaDEL | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.015 |
| PaDEL | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.065 |
| PaDEL | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.091 |
| PaDEL | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.11 |
| PaDEL | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.025 |
| PaDEL | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.108 |
| PaDEL | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.011 |
| PaDEL | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Auto correlation descriptor | 2D | 1.541 |
| PaDEL | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.219 |
| PaDEL | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.183 |
| PaDEL | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.122 |
| PaDEL | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.135 |
| PaDEL | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.002 |
| PaDEL | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.127 |
| PaDEL | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.294 |
| PaDEL | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.216 |
| PaDEL | AATSC0s | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Auto correlation descriptor | 2D | 0.372 |
| PaDEL | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2D | -0.075 |
| PaDEL | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 2D | 0.115 |
| PaDEL | AATSC3s | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2D | -0.142 |
| PaDEL | AATSC4s | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2D | 0.06 |
| PaDEL | AATSC5s | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2D | -0.042 |
| PaDEL | AATSC6s | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2D | 0.064 |
| PaDEL | AATSC7s | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2D | -0.085 |
| PaDEL | AATSC8s | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2D | -0.041 |
| PaDEL | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 2D | -0.558 |
| PaDEL | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 2D | 0.276 |
| PaDEL | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 2D | -0.311 |
| PaDEL | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 2D | 0.067 |
| PaDEL | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 2D | 0.07 |
| PaDEL | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 2D | -0.147 |
| PaDEL | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 2D | 0.171 |
| PaDEL | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 2D | -0.067 |
| PaDEL | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2D | 0.009 |
| PaDEL | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2D | 0.202 |
| PaDEL | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2D | -0.32 |
| PaDEL | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2D | 0.322 |
| PaDEL | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 2D | -0.542 |
| PaDEL | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2D | 0.052 |
| PaDEL | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2D | -0.183 |
| PaDEL | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 2D | 0.061 |
| PaDEL | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -0.036 |
| PaDEL | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 0.135 |
| PaDEL | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -0.33 |
| PaDEL | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 0.274 |
| PaDEL | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -0.261 |
| PaDEL | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 0.142 |
| PaDEL | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -0.413 |
| PaDEL | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | -0.075 |
| PaDEL | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.046 |
| PaDEL | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.111 |
| PaDEL | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.307 |
| PaDEL | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.085 |
| PaDEL | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.142 |
| PaDEL | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | -0.004 |
| PaDEL | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.2 |
| PaDEL | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.074 |
| PaDEL | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.057 |
| PaDEL | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.047 |
| PaDEL | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.209 |
| PaDEL | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.292 |
| PaDEL | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.352 |
| PaDEL | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.08 |
| PaDEL | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.346 |
| PaDEL | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 2D | -0.036 |
| PaDEL | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.142 |
| PaDEL | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.119 |
| PaDEL | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.079 |
| PaDEL | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.088 |
| PaDEL | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.001 |
| PaDEL | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.082 |
| PaDEL | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.191 |
| PaDEL | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2D | -0.14 |
| PaDEL | MATS1s | Moran autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2D | -0.2 |
| PaDEL | MATS2s | Moran autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 2D | 0.309 |
| PaDEL | MATS3s | Moran autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2D | -0.382 |
| PaDEL | MATS4s | Moran autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2D | 0.161 |
| PaDEL | MATS5s | Moran autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2D | -0.112 |
| PaDEL | MATS6s | Moran autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2D | 0.171 |
| PaDEL | MATS7s | Moran autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2D | -0.229 |
| PaDEL | MATS8s | Moran autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2D | -0.109 |
| PaDEL | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Auto correlation descriptor | 2D | 1.657 |
| PaDEL | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Auto correlation descriptor | 2D | 0.927 |
| PaDEL | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Auto correlation descriptor | 2D | 1.665 |
| PaDEL | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Auto correlation descriptor | 2D | 0.731 |
| PaDEL | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Auto correlation descriptor | 2D | 1.005 |
| PaDEL | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Auto correlation descriptor | 2D | 1.011 |
| PaDEL | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Auto correlation descriptor | 2D | 0.613 |
| PaDEL | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Auto correlation descriptor | 2D | 0.594 |
| PaDEL | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Auto correlation descriptor | 2D | 0.754 |
| PaDEL | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Auto correlation descriptor | 2D | 0.636 |
| PaDEL | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Auto correlation descriptor | 2D | 1.264 |
| PaDEL | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Auto correlation descriptor | 2D | 0.645 |
| PaDEL | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Auto correlation descriptor | 2D | 2.385 |
| PaDEL | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Auto correlation descriptor | 2D | 0.913 |
| PaDEL | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Auto correlation descriptor | 2D | 0.909 |
| PaDEL | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Auto correlation descriptor | 2D | 0.669 |
| PaDEL | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1.068 |
| PaDEL | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 0.837 |
| PaDEL | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1.288 |
| PaDEL | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 0.686 |
| PaDEL | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1.32 |
| PaDEL | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 0.856 |
| PaDEL | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1.419 |
| PaDEL | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation descriptor | 2D | 1.033 |
| PaDEL | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 1.04 |
| PaDEL | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 1.125 |
| PaDEL | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 1.463 |
| PaDEL | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.648 |
| PaDEL | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 1.069 |
| PaDEL | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.74 |
| PaDEL | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.559 |
| PaDEL | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation descriptor | 2D | 0.507 |
| PaDEL | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.952 |
| PaDEL | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.827 |
| PaDEL | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.151 |
| PaDEL | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.662 |
| PaDEL | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.993 |
| PaDEL | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.915 |
| PaDEL | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation descriptor | 2D | 1.203 |
| PaDEL | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation descriptor | 2D | 0.843 |
| PaDEL | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation descriptor | 2D | 1.334 |
| PaDEL | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation descriptor | 2D | 1.164 |
| PaDEL | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation descriptor | 2D | 1.214 |
| PaDEL | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.79 |
| PaDEL | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation descriptor | 2D | 1.24 |
| PaDEL | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.869 |
| PaDEL | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation descriptor | 2D | 1.224 |
| PaDEL | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation descriptor | 2D | 0.943 |
| PaDEL | GATS1s | Geary autocorrelation - lag 1 / weighted by I-state | Auto correlation descriptor | 2D | 1.228 |
| PaDEL | GATS2s | Geary autocorrelation - lag 2 / weighted by I-state | Auto correlation descriptor | 2D | 0.806 |
| PaDEL | GATS3s | Geary autocorrelation - lag 3 / weighted by I-state | Auto correlation descriptor | 2D | 1.468 |
| PaDEL | GATS4s | Geary autocorrelation - lag 4 / weighted by I-state | Auto correlation descriptor | 2D | 0.653 |
| PaDEL | GATS5s | Geary autocorrelation - lag 5 / weighted by I-state | Auto correlation descriptor | 2D | 0.958 |
| PaDEL | GATS6s | Geary autocorrelation - lag 6 / weighted by I-state | Auto correlation descriptor | 2D | 0.624 |
| PaDEL | GATS7s | Geary autocorrelation - lag 7 / weighted by I-state | Auto correlation descriptor | 2D | 1.166 |
| PaDEL | GATS8s | Geary autocorrelation - lag 8 / weighted by I-state | Auto correlation descriptor | 2D | 0.894 |
| PaDEL | SpAbs_DzZ | Graph energy from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 101.96 |
| PaDEL | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 51.28 |
| PaDEL | SpDiam_DzZ | Spectral diameter from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 79.036 |
| PaDEL | SpAD_DzZ | Spectral absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 102.685 |
| PaDEL | SpMAD_DzZ | Spectral mean absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 6.418 |
| PaDEL | EE_DzZ | Estrada-like index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 51.28 |
| PaDEL | SM1_DzZ | Spectral moment of order 1 from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 1.161 |
| PaDEL | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 0.098 |
| PaDEL | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 0.006 |
| PaDEL | VE3_DzZ | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | -3.721 |
| PaDEL | VR1_DzZ | Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 121.323 |
| PaDEL | VR2_DzZ | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 7.583 |
| PaDEL | VR3_DzZ | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix descriptor | 2D | 7.678 |
| PaDEL | SpAbs_Dzm | Graph energy from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 101.991 |
| PaDEL | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 51.295 |
| PaDEL | SpDiam_Dzm | Spectral diameter from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 79.059 |
| PaDEL | SpAD_Dzm | Spectral absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 102.716 |
| PaDEL | SpMAD_Dzm | Spectral mean absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 6.42 |
| PaDEL | EE_Dzm | Estrada-like index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 51.295 |
| PaDEL | SM1_Dzm | Spectral moment of order 1 from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 1.16 |
| PaDEL | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 0.098 |
| PaDEL | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 0.006 |
| PaDEL | VE3_Dzm | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | -3.721 |
| PaDEL | VR1_Dzm | Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 121.361 |
| PaDEL | VR2_Dzm | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 7.585 |
| PaDEL | VR3_Dzm | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix descriptor | 2D | 7.678 |
| PaDEL | SpAbs_Dzv | Graph energy from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 139.541 |
| PaDEL | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 69.182 |
| PaDEL | SpDiam_Dzv | Spectral diameter from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 107.925 |
| PaDEL | SpAD_Dzv | Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 138.881 |
| PaDEL | SpMAD_Dzv | Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 8.68 |
| PaDEL | EE_Dzv | Estrada-like index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 69.182 |
| PaDEL | SM1_Dzv | Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | -0.88 |
| PaDEL | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 0.123 |
| PaDEL | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 0.008 |
| PaDEL | VE3_Dzv | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | -3.352 |
| PaDEL | VR1_Dzv | Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 113.78 |
| PaDEL | VR2_Dzv | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 7.111 |
| PaDEL | VR3_Dzv | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix descriptor | 2D | 7.575 |
| PaDEL | SpAbs_Dze | Graph energy from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 103.281 |
| PaDEL | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 51.791 |
| PaDEL | SpDiam_Dze | Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 79.63 |
| PaDEL | SpAD_Dze | Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 103.732 |
| PaDEL | SpMAD_Dze | Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 6.483 |
| PaDEL | EE_Dze | Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 51.791 |
| PaDEL | SM1_Dze | Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 0.6 |
| PaDEL | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 0.103 |
| PaDEL | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 0.006 |
| PaDEL | VE3_Dze | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | -3.639 |
| PaDEL | VR1_Dze | Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 123.236 |
| PaDEL | VR2_Dze | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 7.702 |
| PaDEL | VR3_Dze | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix descriptor | 2D | 7.703 |
| PaDEL | SpAbs_Dzp | Graph energy from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 160.612 |
| PaDEL | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 79.31 |
| PaDEL | SpDiam_Dzp | Spectral diameter from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 123.216 |
| PaDEL | SpAD_Dzp | Spectral absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 159.394 |
| PaDEL | SpMAD_Dzp | Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 9.962 |
| PaDEL | EE_Dzp | Estrada-like index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 79.31 |
| PaDEL | SM1_Dzp | Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | -1.695 |
| PaDEL | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 0.068 |
| PaDEL | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 0.004 |
| PaDEL | VE3_Dzp | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | -4.301 |
| PaDEL | VR1_Dzp | Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 119.269 |
| PaDEL | VR2_Dzp | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 7.454 |
| PaDEL | VR3_Dzp | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix descriptor | 2D | 7.65 |
| PaDEL | SpAbs_Dzi | Graph energy from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 99.671 |
| PaDEL | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 49.954 |
| PaDEL | SpDiam_Dzi | Spectral diameter from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 76.041 |
| PaDEL | SpAD_Dzi | Spectral absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 100.074 |
| PaDEL | SpMAD_Dzi | Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 6.255 |
| PaDEL | EE_Dzi | Estrada-like index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 49.954 |
| PaDEL | SM1_Dzi | Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 0.537 |
| PaDEL | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 0.053 |
| PaDEL | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 0.003 |
| PaDEL | VE3_Dzi | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | -4.704 |
| PaDEL | VR1_Dzi | Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 108.04 |
| PaDEL | VR2_Dzi | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 6.752 |
| PaDEL | VR3_Dzi | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix descriptor | 2D | 7.492 |
| PaDEL | SpAbs_Dzs | Graph energy from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 107.829 |
| PaDEL | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 53.899 |
| PaDEL | SpDiam_Dzs | Spectral diameter from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 81.95 |
| PaDEL | SpAD_Dzs | Spectral absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 108.069 |
| PaDEL | SpMAD_Dzs | Spectral mean absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 6.754 |
| PaDEL | EE_Dzs | Estrada-like index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 53.899 |
| PaDEL | SM1_Dzs | Spectral moment of order 1 from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 0.319 |
| PaDEL | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 0.278 |
| PaDEL | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 0.017 |
| PaDEL | VE3_Dzs | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | -2.048 |
| PaDEL | VR1_Dzs | Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 109.114 |
| PaDEL | VR2_Dzs | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 6.82 |
| PaDEL | VR3_Dzs | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix descriptor | 2D | 7.508 |
| PaDEL | nBase | Number of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELib | Basic Group Count descriptor | 2D | 0 |
| PaDEL | BCUTw-1l | nhigh lowest atom weighted BCUTS | BCUT descriptor | 2D | 11.85 |
| PaDEL | BCUTw-1h | nlow highest atom weighted BCUTS | BCUT descriptor | 2D | 31.972 |
| PaDEL | BCUTc-1l | nhigh lowest partial charge weighted BCUTS | BCUT descriptor | 2D | -0.349 |
| PaDEL | BCUTc-1h | nlow highest partial charge weighted BCUTS | BCUT descriptor | 2D | 0.182 |
| PaDEL | BCUTp-1l | nhigh lowest polarizability weighted BCUTS | BCUT descriptor | 2D | 4.761 |
| PaDEL | BCUTp-1h | nlow highest polarizability weighted BCUTS | BCUT descriptor | 2D | 11.03 |
| PaDEL | nBonds | Number of bonds | PaDEL Bond Count descriptor | 2D | 16 |
| PaDEL | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count descriptor | 2D | 34 |
| PaDEL | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count descriptor | 2D | 30 |
| PaDEL | nBondsS2 | Total number of single bonds | PaDEL Bond Count descriptor | 2D | 30 |
| PaDEL | nBondsS3 | Total number of single bonds | PaDEL Bond Count descriptor | 2D | 12 |
| PaDEL | nBondsD | Number of double bonds | PaDEL Bond Count descriptor | 2D | 4 |
| PaDEL | nBondsD2 | Total number of double bonds | PaDEL Bond Count descriptor | 2D | 4 |
| PaDEL | nBondsT | Number of triple bonds | PaDEL Bond Count descriptor | 2D | 0 |
| PaDEL | nBondsQ | Number of quadruple bonds | PaDEL Bond Count descriptor | 2D | 0 |
| PaDEL | nBondsM | Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5). | PaDEL Bond Count descriptor | 2D | 4 |
| PaDEL | bpol | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) | BPol descriptor | 2D | 24.054 |
| PaDEL | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 3.937 |
| PaDEL | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 3.718 |
| PaDEL | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 3.394 |
| PaDEL | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 3.029 |
| PaDEL | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 2.664 |
| PaDEL | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 2.543 |
| PaDEL | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 2.334 |
| PaDEL | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 2.334 |
| PaDEL | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.903 |
| PaDEL | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.838 |
| PaDEL | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.425 |
| PaDEL | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.25 |
| PaDEL | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.25 |
| PaDEL | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.194 |
| PaDEL | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 1.092 |
| PaDEL | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigen values descriptor | 2D | 0.849 |
| PaDEL | SpMax1_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 3.759 |
| PaDEL | SpMax2_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 3.517 |
| PaDEL | SpMax3_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 3.14 |
| PaDEL | SpMax4_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 2.854 |
| PaDEL | SpMax5_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 2.672 |
| PaDEL | SpMax6_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 2.497 |
| PaDEL | SpMax7_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 2.405 |
| PaDEL | SpMax8_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 2.405 |
| PaDEL | SpMin1_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.918 |
| PaDEL | SpMin2_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.816 |
| PaDEL | SpMin3_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.439 |
| PaDEL | SpMin4_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.292 |
| PaDEL | SpMin5_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.135 |
| PaDEL | SpMin6_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.135 |
| PaDEL | SpMin7_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 1.023 |
| PaDEL | SpMin8_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigen values descriptor | 2D | 0.87 |
| PaDEL | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 3.839 |
| PaDEL | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 3.655 |
| PaDEL | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 3.289 |
| PaDEL | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 3.071 |
| PaDEL | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 2.794 |
| PaDEL | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 2.704 |
| PaDEL | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 2.704 |
| PaDEL | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 2.657 |
| PaDEL | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 1.81 |
| PaDEL | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 1.631 |
| PaDEL | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 1.198 |
| PaDEL | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 1.014 |
| PaDEL | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 0.818 |
| PaDEL | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 0.76 |
| PaDEL | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 0.76 |
| PaDEL | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigen values descriptor | 2D | 0.65 |
| PaDEL | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 3.763 |
| PaDEL | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 3.547 |
| PaDEL | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 3.242 |
| PaDEL | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 2.871 |
| PaDEL | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 2.695 |
| PaDEL | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 2.536 |
| PaDEL | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 2.458 |
| PaDEL | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 2.458 |
| PaDEL | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 1.914 |
| PaDEL | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 1.793 |
| PaDEL | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 1.43 |
| PaDEL | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 1.245 |
| PaDEL | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 1.058 |
| PaDEL | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 1.058 |
| PaDEL | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 0.977 |
| PaDEL | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigen values descriptor | 2D | 0.837 |
| PaDEL | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 3.866 |
| PaDEL | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 3.71 |
| PaDEL | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 3.33 |
| PaDEL | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 3.127 |
| PaDEL | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 2.859 |
| PaDEL | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 2.839 |
| PaDEL | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 2.839 |
| PaDEL | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 2.729 |
| PaDEL | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 1.788 |
| PaDEL | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 1.577 |
| PaDEL | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 1.168 |
| PaDEL | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 0.958 |
| PaDEL | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 0.76 |
| PaDEL | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 0.631 |
| PaDEL | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 0.631 |
| PaDEL | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigen values descriptor | 2D | 0.596 |
| PaDEL | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 3.858 |
| PaDEL | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 3.571 |
| PaDEL | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 3.306 |
| PaDEL | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 3.054 |
| PaDEL | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 2.775 |
| PaDEL | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 2.573 |
| PaDEL | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 2.562 |
| PaDEL | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 2.562 |
| PaDEL | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 1.829 |
| PaDEL | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 1.758 |
| PaDEL | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 1.283 |
| PaDEL | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 1.113 |
| PaDEL | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 0.944 |
| PaDEL | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 0.944 |
| PaDEL | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 0.88 |
| PaDEL | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigen values descriptor | 2D | 0.76 |
| PaDEL | C1SP1 | Triply bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 2D | 0 |
| PaDEL | C2SP1 | Triply bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 2D | 0 |
| PaDEL | C1SP2 | Doubly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 2D | 0 |
| PaDEL | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 2D | 6 |
| PaDEL | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 2D | 0 |
| PaDEL | C1SP3 | Singly bound carbon bound to one other carbon | PaDEL Carbon Types descriptor | 2D | 3 |
| PaDEL | C2SP3 | Singly bound carbon bound to two other carbons | PaDEL Carbon Types descriptor | 2D | 0 |
| PaDEL | C3SP3 | Singly bound carbon bound to three other carbons | PaDEL Carbon Types descriptor | 2D | 1 |
| PaDEL | C4SP3 | Singly bound carbon bound to four other carbons | PaDEL Carbon Types descriptor | 2D | 0 |
| PaDEL | SCH-3 | Simple chain, order 3 | ChiChain descriptor | 2D | 0 |
| PaDEL | SCH-4 | Simple chain, order 4 | ChiChain descriptor | 2D | 0 |
| PaDEL | SCH-5 | Simple chain, order 5 | ChiChain descriptor | 2D | 0 |
| PaDEL | SCH-6 | Simple chain, order 6 | ChiChain descriptor | 2D | 0.083 |
| PaDEL | SCH-7 | Simple chain, order 7 | ChiChain descriptor | 2D | 0.118 |
| PaDEL | VCH-3 | Valence chain, order 3 | ChiChain descriptor | 2D | 0 |
| PaDEL | VCH-4 | Valence chain, order 4 | ChiChain descriptor | 2D | 0 |
| PaDEL | VCH-5 | Valence chain, order 5 | ChiChain descriptor | 2D | 0 |
| PaDEL | VCH-6 | Valence chain, order 6 | ChiChain descriptor | 2D | 0.028 |
| PaDEL | VCH-7 | Valence chain, order 7 | ChiChain descriptor | 2D | 0.025 |
| PaDEL | SC-3 | Simple cluster, order 3 | ChiCluster descriptor | 2D | 2.258 |
| PaDEL | SC-4 | Simple cluster, order 4 | ChiCluster descriptor | 2D | 0.354 |
| PaDEL | SC-5 | Simple cluster, order 5 | ChiCluster descriptor | 2D | 0 |
| PaDEL | SC-6 | Simple cluster, order 6 | ChiCluster descriptor | 2D | 0 |
| PaDEL | VC-3 | Valence cluster, order 3 | ChiCluster descriptor | 2D | 1.554 |
| PaDEL | VC-4 | Valence cluster, order 4 | ChiCluster descriptor | 2D | 0.25 |
| PaDEL | VC-5 | Valence cluster, order 5 | ChiCluster descriptor | 2D | 0 |
| PaDEL | VC-6 | Valence cluster, order 6 | ChiCluster descriptor | 2D | 0 |
| PaDEL | SPC-4 | Simple path cluster, order 4 | ChiPathCluster descriptor | 2D | 1.823 |
| PaDEL | SPC-5 | Simple path cluster, order 5 | ChiPathCluster descriptor | 2D | 3.196 |
| PaDEL | SPC-6 | Simple path cluster, order 6 | ChiPathCluster descriptor | 2D | 2.946 |
| PaDEL | VPC-4 | Valence path cluster, order 4 | ChiPathCluster descriptor | 2D | 0.813 |
| PaDEL | VPC-5 | Valence path cluster, order 5 | ChiPathCluster descriptor | 2D | 1.464 |
| PaDEL | VPC-6 | Valence path cluster, order 6 | ChiPathCluster descriptor | 2D | 1.071 |
| PaDEL | SP-0 | Simple path, order 0 | PaDEL ChiPath descriptor | 2D | 12.182 |
| PaDEL | SP-1 | Simple path, order 1 | PaDEL ChiPath descriptor | 2D | 7.404 |
| PaDEL | SP-2 | Simple path, order 2 | PaDEL ChiPath descriptor | 2D | 7.401 |
| PaDEL | SP-3 | Simple path, order 3 | PaDEL ChiPath descriptor | 2D | 4.24 |
| PaDEL | SP-4 | Simple path, order 4 | PaDEL ChiPath descriptor | 2D | 3.573 |
| PaDEL | SP-5 | Simple path, order 5 | PaDEL ChiPath descriptor | 2D | 2.142 |
| PaDEL | SP-6 | Simple path, order 6 | PaDEL ChiPath descriptor | 2D | 1.431 |
| PaDEL | SP-7 | Simple path, order 7 | PaDEL ChiPath descriptor | 2D | 0.909 |
| PaDEL | ASP-0 | Average simple path, order 0 | PaDEL ChiPath descriptor | 2D | 0.761 |
| PaDEL | ASP-1 | Average simple path, order 1 | PaDEL ChiPath descriptor | 2D | 0.463 |
| PaDEL | ASP-2 | Average simple path, order 2 | PaDEL ChiPath descriptor | 2D | 0.336 |
| PaDEL | ASP-3 | Average simple path, order 3 | PaDEL ChiPath descriptor | 2D | 0.202 |
| PaDEL | ASP-4 | Average simple path, order 4 | PaDEL ChiPath descriptor | 2D | 0.143 |
| PaDEL | ASP-5 | Average simple path, order 5 | PaDEL ChiPath descriptor | 2D | 0.086 |
| PaDEL | ASP-6 | Average simple path, order 6 | PaDEL ChiPath descriptor | 2D | 0.06 |
| PaDEL | ASP-7 | Average simple path, order 7 | PaDEL ChiPath descriptor | 2D | 0.041 |
| PaDEL | VP-0 | Valence path, order 0 | PaDEL ChiPath descriptor | 2D | 10.942 |
| PaDEL | VP-1 | Valence path, order 1 | PaDEL ChiPath descriptor | 2D | 5.546 |
| PaDEL | VP-2 | Valence path, order 2 | PaDEL ChiPath descriptor | 2D | 4.966 |
| PaDEL | VP-3 | Valence path, order 3 | PaDEL ChiPath descriptor | 2D | 2.041 |
| PaDEL | VP-4 | Valence path, order 4 | PaDEL ChiPath descriptor | 2D | 1.601 |
| PaDEL | VP-5 | Valence path, order 5 | PaDEL ChiPath descriptor | 2D | 0.671 |
| PaDEL | VP-6 | Valence path, order 6 | PaDEL ChiPath descriptor | 2D | 0.366 |
| PaDEL | VP-7 | Valence path, order 7 | PaDEL ChiPath descriptor | 2D | 0.197 |
| PaDEL | AVP-0 | Average valence path, order 0 | PaDEL ChiPath descriptor | 2D | 0.684 |
| PaDEL | AVP-1 | Average valence path, order 1 | PaDEL ChiPath descriptor | 2D | 0.347 |
| PaDEL | AVP-2 | Average valence path, order 2 | PaDEL ChiPath descriptor | 2D | 0.226 |
| PaDEL | AVP-3 | Average valence path, order 3 | PaDEL ChiPath descriptor | 2D | 0.097 |
| PaDEL | AVP-4 | Average valence path, order 4 | PaDEL ChiPath descriptor | 2D | 0.064 |
| PaDEL | AVP-5 | Average valence path, order 5 | PaDEL ChiPath descriptor | 2D | 0.027 |
| PaDEL | AVP-6 | Average valence path, order 6 | PaDEL ChiPath descriptor | 2D | 0.015 |
| PaDEL | AVP-7 | Average valence path, order 7 | PaDEL ChiPath descriptor | 2D | 0.009 |
| PaDEL | Sv | Sum of atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 2D | 20.294 |
| PaDEL | Sse | Sum of atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 2D | 33.724 |
| PaDEL | Spe | Sum of atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 2D | 32.275 |
| PaDEL | Sare | Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 2D | 32.672 |
| PaDEL | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 2D | 22.721 |
| PaDEL | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 2D | 259.247 |
| PaDEL | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional descriptor | 2D | 0.597 |
| PaDEL | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional descriptor | 2D | 0.992 |
| PaDEL | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional descriptor | 2D | 0.949 |
| PaDEL | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional descriptor | 2D | 0.961 |
| PaDEL | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional descriptor | 2D | 0.668 |
| PaDEL | Mi | Mean first first ionization potentials (scaled on carbon atom) | Constitutional descriptor | 2D | 7.625 |
| PaDEL | CrippenLogP | Crippen's LogP | Crippen descriptor | 2D | 3.314 |
| PaDEL | CrippenMR | Crippen's molar refractivity | Crippen descriptor | 2D | 70.059 |
| PaDEL | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix descriptor | 2D | 84.067 |
| PaDEL | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix descriptor | 2D | 122.999 |
| PaDEL | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix descriptor | 2D | 168.135 |
| PaDEL | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix descriptor | 2D | 10.508 |
| PaDEL | EE_Dt | Estrada-like index from detour matrix | Detour Matrix descriptor | 2D | 84.067 |
| PaDEL | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 2D | 0.242 |
| PaDEL | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 2D | 0.015 |
| PaDEL | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix descriptor | 2D | -2.268 |
| PaDEL | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 2D | 140.87 |
| PaDEL | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 2D | 8.804 |
| PaDEL | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix descriptor | 2D | 7.917 |
| PaDEL | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index descriptor | 2D | 242 |
| PaDEL | nHBd | Count of E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | 2D | 2 |
| PaDEL | nwHBd | Count of E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHBa | Count of E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 2D | 3 |
| PaDEL | nwHBa | Count of E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 2D | 7 |
| PaDEL | nHBint2 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | 2D | 2 |
| PaDEL | nHBint3 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHBint4 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHBint5 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | 2D | 1 |
| PaDEL | nHBint6 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHBint7 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | 2D | 1 |
| PaDEL | nHBint8 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHBint9 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHBint10 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHsOH | Count of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHdNH | Count of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHsSH | Count of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHsNH2 | Count of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHssNH | Count of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 2 |
| PaDEL | nHaaNH | Count of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHsNH3p | Count of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHssNH2p | Count of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHsssNHp | Count of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHtCH | Count of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHdCH2 | Count of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHdsCH | Count of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 4 |
| PaDEL | nHaaCH | Count of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHCHnX | Count of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHCsats | Count of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 3 |
| PaDEL | nHCsatu | Count of atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHAvin | Count of atom-type H E-State: H on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nHother | Count of atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 2D | 4 |
| PaDEL | nHmisc | Count of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsLi | Count of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssBe | Count of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssBem | Count of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsBH2 | Count of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssBH | Count of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssB | Count of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssBm | Count of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 2D | 4 |
| PaDEL | ndCH2 | Count of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ntCH | Count of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndsCH | Count of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 4 |
| PaDEL | naaCH | Count of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssCH | Count of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nddC | Count of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ntsC | Count of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndssC | Count of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 2D | 3 |
| PaDEL | naasC | Count of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | naaaC | Count of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssC | Count of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | 2D | 1 |
| PaDEL | nsNH3p | Count of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsNH2 | Count of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssNH2p | Count of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndNH | Count of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssNH | Count of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 2 |
| PaDEL | naaNH | Count of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ntN | Count of atom-type E-State: #N | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssNHp | Count of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndsN | Count of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | naaN | Count of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssN | Count of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nddsN | Count of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | naasN | Count of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssNp | Count of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsOH | Count of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 1 |
| PaDEL | naaO | Count of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | naOm | Count of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsOm | Count of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsF | Count of atom-type E-State: -F | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsSiH3 | Count of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssSiH2 | Count of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssSiH | Count of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssSi | Count of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsPH2 | Count of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssPH | Count of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssP | Count of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndsssP | Count of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nddsP | Count of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssssP | Count of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsSH | Count of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndS | Count of atom-type E-State: =S | Electrotopological State Atom Type descriptor | 2D | 1 |
| PaDEL | nssS | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | naaS | Count of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndssS | Count of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nddssS | Count of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssssS | Count of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nSm | Count of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsCl | Count of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsGeH3 | Count of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssGeH2 | Count of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssGeH | Count of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssGe | Count of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsAsH2 | Count of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssAsH | Count of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssAs | Count of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndsssAs | Count of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nddsAs | Count of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssssAs | Count of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsSeH | Count of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndSe | Count of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssSe | Count of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | naaSe | Count of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | ndssSe | Count of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssssSe | Count of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nddssSe | Count of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsBr | Count of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsSnH3 | Count of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssSnH2 | Count of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssSnH | Count of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssSn | Count of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsI | Count of atom-type E-State: -I | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsPbH3 | Count of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssPbH2 | Count of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nsssPbH | Count of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | nssssPb | Count of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBd | Sum of E-States for (strong) hydrogen bond donors | Electrotopological State Atom Type descriptor | 2D | 0.564 |
| PaDEL | SwHBd | Sum of E-States for weak hydrogen bond donors | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type descriptor | 2D | 11.942 |
| PaDEL | SwHBa | Sum of E-States for weak hydrogen bond acceptors | Electrotopological State Atom Type descriptor | 2D | 11.148 |
| PaDEL | SHBint2 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2 | Electrotopological State Atom Type descriptor | 2D | 1.929 |
| PaDEL | SHBint3 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBint4 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBint5 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5 | Electrotopological State Atom Type descriptor | 2D | 1.693 |
| PaDEL | SHBint6 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBint7 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7 | Electrotopological State Atom Type descriptor | 2D | 1.193 |
| PaDEL | SHBint8 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBint9 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHBint10 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHsOH | Sum of atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHdNH | Sum of atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHsSH | Sum of atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHsNH2 | Sum of atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHssNH | Sum of atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 0.564 |
| PaDEL | SHaaNH | Sum of atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHsNH3p | Sum of atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHssNH2p | Sum of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHsssNHp | Sum of atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHtCH | Sum of atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHdCH2 | Sum of atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHdsCH | Sum of atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 2.013 |
| PaDEL | SHaaCH | Sum of atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHCHnX | Sum of atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type descriptor | 2D | 0.983 |
| PaDEL | SHCsatu | Sum of atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHAvin | Sum of atom-type H E-State: H on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SHother | Sum of atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 2D | 2.013 |
| PaDEL | SHmisc | Sum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsLi | Sum of atom-type E-State: -Li | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssBe | Sum of atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssBem | Sum of atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsBH2 | Sum of atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssBH | Sum of atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssB | Sum of atom-type E-State: -B< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssBm | Sum of atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsCH3 | Sum of atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 2D | 8.154 |
| PaDEL | SdCH2 | Sum of atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssCH2 | Sum of atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | StCH | Sum of atom-type E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdsCH | Sum of atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 7.955 |
| PaDEL | SaaCH | Sum of atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssCH | Sum of atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SddC | Sum of atom-type E-State: =C= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | StsC | Sum of atom-type E-State: #C- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdssC | Sum of atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 2D | 3.192 |
| PaDEL | SaasC | Sum of atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SaaaC | Sum of atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssC | Sum of atom-type E-State: >C< | Electrotopological State Atom Type descriptor | 2D | 0.117 |
| PaDEL | SsNH3p | Sum of atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsNH2 | Sum of atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssNH2p | Sum of atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdNH | Sum of atom-type E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssNH | Sum of atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 6.827 |
| PaDEL | SaaNH | Sum of atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | StN | Sum of atom-type E-State: #N | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssNHp | Sum of atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdsN | Sum of atom-type E-State: =N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SaaN | Sum of atom-type E-State: :N: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssN | Sum of atom-type E-State: >N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SddsN | Sum of atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SaasN | Sum of atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssNp | Sum of atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsOH | Sum of atom-type E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssO | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 5.116 |
| PaDEL | SaaO | Sum of atom-type E-State: :O: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SaOm | Sum of atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsOm | Sum of atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsF | Sum of atom-type E-State: -F | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsSiH3 | Sum of atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssSiH2 | Sum of atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssSiH | Sum of atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssSi | Sum of atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsPH2 | Sum of atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssPH | Sum of atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssP | Sum of atom-type E-State: >P- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdsssP | Sum of atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SddsP | Sum of atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssssP | Sum of atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsSH | Sum of atom-type E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdS | Sum of atom-type E-State: =S | Electrotopological State Atom Type descriptor | 2D | 0.685 |
| PaDEL | SssS | Sum of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SaaS | Sum of atom-type E-State: aSa | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdssS | Sum of atom-type E-State: >S= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SddssS | Sum of atom-type E-State: >S== | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssssS | Sum of atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SSm | Sum of atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsCl | Sum of atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsGeH3 | Sum of atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssGeH2 | Sum of atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssGeH | Sum of atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssGe | Sum of atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsAsH2 | Sum of atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssAsH | Sum of atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssAs | Sum of atom-type E-State: >As- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdsssAs | Sum of atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SddsAs | Sum of atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssssAs | Sum of atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsSeH | Sum of atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdSe | Sum of atom-type E-State: =Se | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssSe | Sum of atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SaaSe | Sum of atom-type E-State: aSea | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SdssSe | Sum of atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssssSe | Sum of atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SddssSe | Sum of atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsBr | Sum of atom-type E-State: -Br | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsSnH3 | Sum of atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssSnH2 | Sum of atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssSnH | Sum of atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssSn | Sum of atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsI | Sum of atom-type E-State: -I | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsPbH3 | Sum of atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssPbH2 | Sum of atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SsssPbH | Sum of atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | SssssPb | Sum of atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBd | Minimum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | 2D | 0.233 |
| PaDEL | minwHBd | Minimum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 2D | 3.378 |
| PaDEL | minwHBa | Minimum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 2D | 0.882 |
| PaDEL | minHBint2 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | 2D | 0.788 |
| PaDEL | minHBint3 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBint4 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBint5 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | 2D | 1.693 |
| PaDEL | minHBint6 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBint7 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | 2D | 1.193 |
| PaDEL | minHBint8 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBint9 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHBint10 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHsOH | Minimum atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHdNH | Minimum atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHsSH | Minimum atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHsNH2 | Minimum atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHssNH | Minimum atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 0.233 |
| PaDEL | minHaaNH | Minimum atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHsNH3p | Minimum atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHssNH2p | Minimum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHsssNHp | Minimum atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHtCH | Minimum atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHdCH2 | Minimum atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHdsCH | Minimum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 0.491 |
| PaDEL | minHaaCH | Minimum atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHCHnX | Minimum atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHCsats | Minimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 0.328 |
| PaDEL | minHCsatu | Minimum atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHAvin | Minimum atom-type H E-State: H on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minHother | Minimum atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 2D | 0.491 |
| PaDEL | minHmisc | Minimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsLi | Minimum atom-type E-State: -Li | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssBe | Minimum atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssBem | Minimum atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsBH2 | Minimum atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssBH | Minimum atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssB | Minimum atom-type E-State: -B< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssBm | Minimum atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsCH3 | Minimum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 2D | 1.676 |
| PaDEL | mindCH2 | Minimum atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssCH2 | Minimum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mintCH | Minimum atom-type E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindsCH | Minimum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 1.957 |
| PaDEL | minaaCH | Minimum atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssCH | Minimum atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minddC | Minimum atom-type E-State: =C= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mintsC | Minimum atom-type E-State: #C- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindssC | Minimum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 2D | 0.882 |
| PaDEL | minaasC | Minimum atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minaaaC | Minimum atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssC | Minimum atom-type E-State: >C< | Electrotopological State Atom Type descriptor | 2D | 0.117 |
| PaDEL | minsNH3p | Minimum atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsNH2 | Minimum atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssNH2p | Minimum atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindNH | Minimum atom-type E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssNH | Minimum atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 3.378 |
| PaDEL | minaaNH | Minimum atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mintN | Minimum atom-type E-State: #N | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssNHp | Minimum atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindsN | Minimum atom-type E-State: =N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minaaN | Minimum atom-type E-State: :N: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssN | Minimum atom-type E-State: >N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minddsN | Minimum atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minaasN | Minimum atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssNp | Minimum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsOH | Minimum atom-type E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindO | Minimum atom-type E-State: =O | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssO | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 5.116 |
| PaDEL | minaaO | Minimum atom-type E-State: :O: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minaOm | Minimum atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsOm | Minimum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsF | Minimum atom-type E-State: -F | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsSiH3 | Minimum atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssSiH2 | Minimum atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssSiH | Minimum atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssSi | Minimum atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsPH2 | Minimum atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssPH | Minimum atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssP | Minimum atom-type E-State: >P- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindsssP | Minimum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minddsP | Minimum atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssssP | Minimum atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsSH | Minimum atom-type E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindS | Minimum atom-type E-State: =S | Electrotopological State Atom Type descriptor | 2D | 0.685 |
| PaDEL | minssS | Minimum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minaaS | Minimum atom-type E-State: aSa | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindssS | Minimum atom-type E-State: >S= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minddssS | Minimum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssssS | Minimum atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minSm | Minimum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsCl | Minimum atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsGeH3 | Minimum atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssGeH2 | Minimum atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssGeH | Minimum atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssGe | Minimum atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsAsH2 | Minimum atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssAsH | Minimum atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssAs | Minimum atom-type E-State: >As- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindsssAs | Minimum atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minddsAs | Minimum atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssssAs | Minimum atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsSeH | Minimum atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindSe | Minimum atom-type E-State: =Se | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssSe | Minimum atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minaaSe | Minimum atom-type E-State: aSea | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | mindssSe | Minimum atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssssSe | Minimum atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minddssSe | Minimum atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsBr | Minimum atom-type E-State: -Br | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsSnH3 | Minimum atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssSnH2 | Minimum atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssSnH | Minimum atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssSn | Minimum atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsI | Minimum atom-type E-State: -I | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsPbH3 | Minimum atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssPbH2 | Minimum atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minsssPbH | Minimum atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | minssssPb | Minimum atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBd | Maximum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type descriptor | 2D | 0.331 |
| PaDEL | maxwHBd | Maximum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 2D | 5.116 |
| PaDEL | maxwHBa | Maximum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type descriptor | 2D | 2.021 |
| PaDEL | maxHBint2 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type descriptor | 2D | 1.141 |
| PaDEL | maxHBint3 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBint4 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBint5 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type descriptor | 2D | 1.693 |
| PaDEL | maxHBint6 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBint7 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type descriptor | 2D | 1.193 |
| PaDEL | maxHBint8 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBint9 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHBint10 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHsOH | Maximum atom-type H E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHdNH | Maximum atom-type H E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHsSH | Maximum atom-type H E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHsNH2 | Maximum atom-type H E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHssNH | Maximum atom-type H E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 0.331 |
| PaDEL | maxHaaNH | Maximum atom-type H E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHsNH3p | Maximum atom-type H E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHssNH2p | Maximum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHsssNHp | Maximum atom-type H E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHtCH | Maximum atom-type H E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHdCH2 | Maximum atom-type H E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHdsCH | Maximum atom-type H E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 0.515 |
| PaDEL | maxHaaCH | Maximum atom-type H E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHCHnX | Maximum atom-type H E-State: CHnX | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHCsats | Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 0.328 |
| PaDEL | maxHCsatu | Maximum atom-type H E-State: H on C sp3 bonded to unsaturated C | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHAvin | Maximum atom-type H E-State: H on C vinyl bonded to C aromatic | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxHother | Maximum atom-type H E-State: H on aaCH, dCH2 or dsCH | Electrotopological State Atom Type descriptor | 2D | 0.515 |
| PaDEL | maxHmisc | Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsLi | Maximum atom-type E-State: -Li | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssBe | Maximum atom-type E-State: -Be- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssBem | Maximum atom-type E-State: >Be<-2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsBH2 | Maximum atom-type E-State: -BH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssBH | Maximum atom-type E-State: -BH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssB | Maximum atom-type E-State: -B< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssBm | Maximum atom-type E-State: >B<- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsCH3 | Maximum atom-type E-State: -CH3 | Electrotopological State Atom Type descriptor | 2D | 2.159 |
| PaDEL | maxdCH2 | Maximum atom-type E-State: =CH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssCH2 | Maximum atom-type E-State: -CH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxtCH | Maximum atom-type E-State: #CH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdsCH | Maximum atom-type E-State: =CH- | Electrotopological State Atom Type descriptor | 2D | 2.021 |
| PaDEL | maxaaCH | Maximum atom-type E-State: :CH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssCH | Maximum atom-type E-State: >CH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxddC | Maximum atom-type E-State: =C= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxtsC | Maximum atom-type E-State: #C- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdssC | Maximum atom-type E-State: =C< | Electrotopological State Atom Type descriptor | 2D | 1.215 |
| PaDEL | maxaasC | Maximum atom-type E-State: :C:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxaaaC | Maximum atom-type E-State: ::C: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssC | Maximum atom-type E-State: >C< | Electrotopological State Atom Type descriptor | 2D | 0.117 |
| PaDEL | maxsNH3p | Maximum atom-type E-State: -NH3+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsNH2 | Maximum atom-type E-State: -NH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssNH2p | Maximum atom-type E-State: -NH2-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdNH | Maximum atom-type E-State: =NH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssNH | Maximum atom-type E-State: -NH- | Electrotopological State Atom Type descriptor | 2D | 3.449 |
| PaDEL | maxaaNH | Maximum atom-type E-State: :NH: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxtN | Maximum atom-type E-State: #N | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssNHp | Maximum atom-type E-State: >NH-+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdsN | Maximum atom-type E-State: =N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxaaN | Maximum atom-type E-State: :N: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssN | Maximum atom-type E-State: >N- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxddsN | Maximum atom-type E-State: -N<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxaasN | Maximum atom-type E-State: :N:- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssNp | Maximum atom-type E-State: >N<+ | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsOH | Maximum atom-type E-State: -OH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdO | Maximum atom-type E-State: =O | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssO | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 5.116 |
| PaDEL | maxaaO | Maximum atom-type E-State: :O: | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxaOm | Maximum atom-type E-State: :O-0.5 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsOm | Maximum atom-type E-State: -O- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsF | Maximum atom-type E-State: -F | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsSiH3 | Maximum atom-type E-State: -SiH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssSiH2 | Maximum atom-type E-State: -SiH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssSiH | Maximum atom-type E-State: >SiH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssSi | Maximum atom-type E-State: >Si< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsPH2 | Maximum atom-type E-State: -PH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssPH | Maximum atom-type E-State: -PH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssP | Maximum atom-type E-State: >P- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdsssP | Maximum atom-type E-State: ->P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxddsP | Maximum atom-type E-State: -=P= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssssP | Maximum atom-type E-State: ->P< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsSH | Maximum atom-type E-State: -SH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdS | Maximum atom-type E-State: =S | Electrotopological State Atom Type descriptor | 2D | 0.685 |
| PaDEL | maxssS | Maximum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxaaS | Maximum atom-type E-State: aSa | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdssS | Maximum atom-type E-State: >S= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxddssS | Maximum atom-type E-State: >S== | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssssS | Maximum atom-type E-State: >S<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxSm | Maximum atom-type E-State: -S- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsCl | Maximum atom-type E-State: -Cl | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsGeH3 | Maximum atom-type E-State: -GeH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssGeH2 | Maximum atom-type E-State: -GeH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssGeH | Maximum atom-type E-State: >GeH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssGe | Maximum atom-type E-State: >Ge< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsAsH2 | Maximum atom-type E-State: -AsH2 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssAsH | Maximum atom-type E-State: -AsH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssAs | Maximum atom-type E-State: >As- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdsssAs | Maximum atom-type E-State: ->As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxddsAs | Maximum atom-type E-State: -=As= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssssAs | Maximum atom-type E-State: ->As< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsSeH | Maximum atom-type E-State: -SeH | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdSe | Maximum atom-type E-State: =Se | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssSe | Maximum atom-type E-State: -Se- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxaaSe | Maximum atom-type E-State: aSea | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxdssSe | Maximum atom-type E-State: >Se= | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssssSe | Maximum atom-type E-State: >Se<< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxddssSe | Maximum atom-type E-State: -=Se=- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsBr | Maximum atom-type E-State: -Br | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsSnH3 | Maximum atom-type E-State: -SnH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssSnH2 | Maximum atom-type E-State: -SnH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssSnH | Maximum atom-type E-State: >SnH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssSn | Maximum atom-type E-State: >Sn< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsI | Maximum atom-type E-State: -I | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsPbH3 | Maximum atom-type E-State: -PbH3 | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssPbH2 | Maximum atom-type E-State: -PbH2- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxsssPbH | Maximum atom-type E-State: >PbH- | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | maxssssPb | Maximum atom-type E-State: >Pb< | Electrotopological State Atom Type descriptor | 2D | 0 |
| PaDEL | sumI | Sum of the intrinsic state values I | Electrotopological State Atom Type descriptor | 2D | 32.046 |
| PaDEL | meanI | Mean intrinsic state values I | Electrotopological State Atom Type descriptor | 2D | 2.003 |
| PaDEL | hmax | Maximum H E-State | Electrotopological State Atom Type descriptor | 2D | 0.556 |
| PaDEL | gmax | Maximum E-State | Electrotopological State Atom Type descriptor | 2D | 5.116 |
| PaDEL | hmin | Minimum H E-State | Electrotopological State Atom Type descriptor | 2D | 0.177 |
| PaDEL | gmin | Minimum E-State | Electrotopological State Atom Type descriptor | 2D | 0.117 |
| PaDEL | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type descriptor | 2D | 5.544 |
| PaDEL | MAXDN | Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | 2D | 1.133 |
| PaDEL | MAXDP | Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | 2D | 1.616 |
| PaDEL | DELS | Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | 2D | 7.924 |
| PaDEL | MAXDN2 | Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | 2D | 1.281 |
| PaDEL | MAXDP2 | Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | 2D | 1.578 |
| PaDEL | DELS2 | Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type descriptor | 2D | 9.194 |
| PaDEL | ETA_Alpha | Sum of alpha values of all non-hydrogen vertices of a molecule | Extended Topochemical Atom descriptor | 2D | 7.967 |
| PaDEL | ETA_AlphaP | Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.498 |
| PaDEL | ETA_dAlpha_A | A measure of count of non-hydrogen heteroatoms | Extended Topochemical Atom descriptor | 2D | 0 |
| PaDEL | ETA_dAlpha_B | A measure of count of hydrogen bond acceptor atoms and/or polar surface area | Extended Topochemical Atom descriptor | 2D | 0.002 |
| PaDEL | ETA_Epsilon_1 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 2D | 0.542 |
| PaDEL | ETA_Epsilon_2 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 2D | 0.815 |
| PaDEL | ETA_Epsilon_3 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 2D | 0.433 |
| PaDEL | ETA_Epsilon_4 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 2D | 0.506 |
| PaDEL | ETA_Epsilon_5 | A measure of electronegative atom count | Extended Topochemical Atom descriptor | 2D | 0.757 |
| PaDEL | ETA_dEpsilon_A | A measure of contribution of unsaturation and electronegative atom count | Extended Topochemical Atom descriptor | 2D | 0.109 |
| PaDEL | ETA_dEpsilon_B | A measure of contribution of unsaturation | Extended Topochemical Atom descriptor | 2D | 0.036 |
| PaDEL | ETA_dEpsilon_C | A measure of contribution of electronegativity | Extended Topochemical Atom descriptor | 2D | -0.073 |
| PaDEL | ETA_dEpsilon_D | A measure of contribution of hydrogen bond donor atoms | Extended Topochemical Atom descriptor | 2D | 0.057 |
| PaDEL | ETA_Psi_1 | A measure of hydrogen bonding propensity of the molecules and/or polar surface area | Extended Topochemical Atom descriptor | 2D | 0.611 |
| PaDEL | ETA_dPsi_A | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | 2D | 0.103 |
| PaDEL | ETA_dPsi_B | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom descriptor | 2D | 0 |
| PaDEL | ETA_Shape_P | Shape index P | Extended Topochemical Atom descriptor | 2D | 0.356 |
| PaDEL | ETA_Shape_Y | Shape index Y | Extended Topochemical Atom descriptor | 2D | 0.188 |
| PaDEL | ETA_Shape_X | Shape index X | Extended Topochemical Atom descriptor | 2D | 0.063 |
| PaDEL | ETA_Beta | A measure of electronic features of the molecule | Extended Topochemical Atom descriptor | 2D | 15.5 |
| PaDEL | ETA_BetaP | A measure of electronic features of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.969 |
| PaDEL | ETA_Beta_s | A measure of electronegative atom count of the molecule | Extended Topochemical Atom descriptor | 2D | 9.5 |
| PaDEL | ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.594 |
| PaDEL | ETA_Beta_ns | A measure of electron-richness of the molecule | Extended Topochemical Atom descriptor | 2D | 6 |
| PaDEL | ETA_BetaP_ns | A measure of electron-richness of the molecule relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.375 |
| PaDEL | ETA_dBeta | A measure of relative unsaturation content | Extended Topochemical Atom descriptor | 2D | -3.5 |
| PaDEL | ETA_dBetaP | A measure of relative unsaturation content relative to molecular size | Extended Topochemical Atom descriptor | 2D | -0.219 |
| PaDEL | ETA_Beta_ns_d | A measure of lone electrons entering into resonance | Extended Topochemical Atom descriptor | 2D | 0 |
| PaDEL | ETA_BetaP_ns_d | A measure of lone electrons entering into resonance relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0 |
| PaDEL | ETA_Eta | Composite index Eta | Extended Topochemical Atom descriptor | 2D | 13.946 |
| PaDEL | ETA_EtaP | Composite index Eta relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.872 |
| PaDEL | ETA_Eta_R | Composite index Eta for reference alkane | Extended Topochemical Atom descriptor | 2D | 23.996 |
| PaDEL | ETA_Eta_F | Functionality index EtaF | Extended Topochemical Atom descriptor | 2D | 10.05 |
| PaDEL | ETA_EtaP_F | Functionality index EtaF relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.628 |
| PaDEL | ETA_Eta_L | Local index Eta_local | Extended Topochemical Atom descriptor | 2D | 4.166 |
| PaDEL | ETA_EtaP_L | Local index Eta_local relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.26 |
| PaDEL | ETA_Eta_R_L | Local index Eta_local for reference alkane | Extended Topochemical Atom descriptor | 2D | 7.404 |
| PaDEL | ETA_Eta_F_L | Local functionality contribution EtaF_local | Extended Topochemical Atom descriptor | 2D | 3.238 |
| PaDEL | ETA_EtaP_F_L | Local functionality contribution EtaF_local relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.202 |
| PaDEL | ETA_Eta_B | Branching index EtaB | Extended Topochemical Atom descriptor | 2D | 0.51 |
| PaDEL | ETA_EtaP_B | Branching index EtaB relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.032 |
| PaDEL | ETA_Eta_B_RC | Branching index EtaB (with ring correction) | Extended Topochemical Atom descriptor | 2D | 0.596 |
| PaDEL | ETA_EtaP_B_RC | Branching index EtaB (with ring correction) relative to molecular size | Extended Topochemical Atom descriptor | 2D | 0.037 |
| PaDEL | FMF | Complexity of a molecule | FMF descriptor | 2D | 0.176 |
| PaDEL | fragC | Complexity of a system | PaDEL Fragment Complexity descriptor | 2D | 16.04 |
| PaDEL | nHBAcc | Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm) | PaDEL HBond Acceptor Count descriptor | 2D | 3 |
| PaDEL | nHBAcc2 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 2D | 3 |
| PaDEL | nHBAcc3 | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 2D | 3 |
| PaDEL | nHBAcc_Lipinski | Number of hydrogen bond acceptors | PaDEL HBond Acceptor Count descriptor | 2D | 3 |
| PaDEL | nHBDon | Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm) | PaDEL HBond Donor Count descriptor | 2D | 2 |
| PaDEL | nHBDon_Lipinski | Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor) | PaDEL HBond Donor Count descriptor | 2D | 2 |
| PaDEL | HybRatio | Fraction of sp3 carbons to sp2 carbons | Hybridization Ratio descriptor | 2D | 0.417 |
| PaDEL | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 1.556 |
| PaDEL | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 3.153 |
| PaDEL | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 3.616 |
| PaDEL | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 3.851 |
| PaDEL | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 3.969 |
| PaDEL | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 3.91 |
| PaDEL | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 52.896 |
| PaDEL | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 107.199 |
| PaDEL | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 122.935 |
| PaDEL | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 130.935 |
| PaDEL | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 134.935 |
| PaDEL | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 132.935 |
| PaDEL | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 0.306 |
| PaDEL | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 0.62 |
| PaDEL | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 0.711 |
| PaDEL | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 0.757 |
| PaDEL | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 0.78 |
| PaDEL | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 0.769 |
| PaDEL | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 3.532 |
| PaDEL | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 1.935 |
| PaDEL | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 1.472 |
| PaDEL | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 1.236 |
| PaDEL | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 1.119 |
| PaDEL | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 1.178 |
| PaDEL | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 0.296 |
| PaDEL | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 0.601 |
| PaDEL | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 0.689 |
| PaDEL | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 0.734 |
| PaDEL | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 0.756 |
| PaDEL | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 0.745 |
| PaDEL | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 17.397 |
| PaDEL | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 29.556 |
| PaDEL | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 31.316 |
| PaDEL | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 32.846 |
| PaDEL | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 32.964 |
| PaDEL | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 32.259 |
| PaDEL | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content descriptor | 2D | 53.882 |
| PaDEL | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content descriptor | 2D | 32.753 |
| PaDEL | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content descriptor | 2D | 28.756 |
| PaDEL | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content descriptor | 2D | 26.085 |
| PaDEL | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content descriptor | 2D | 25.722 |
| PaDEL | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content descriptor | 2D | 26.812 |
| PaDEL | Kier1 | First kappa shape index | KappaShape Indices descriptor | 2D | 14.063 |
| PaDEL | Kier2 | Second kappa shape index | KappaShape Indices descriptor | 2D | 6.074 |
| PaDEL | Kier3 | Third kappa (κ) shape index | KappaShape Indices descriptor | 2D | 5.778 |
| PaDEL | nAtomLC | Number of atoms in the largest chain | Largest Chain descriptor | 2D | 8 |
| PaDEL | nAtomP | Number of atoms in the largest pi system | Largest Pi System descriptor | 2D | 11 |
| PaDEL | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain descriptor | 2D | 0 |
| PaDEL | MLogP | Mannhold LogP | Mannhold LogP descriptor | 2D | 2.34 |
| PaDEL | McGowan_Volume | McGowan characteristic volume | McGowan Volume descriptor | 2D | 1.941 |
| PaDEL | MDEC-11 | Molecular distance edge between all primary carbons | MDE descriptor | 2D | 1.342 |
| PaDEL | MDEC-12 | Molecular distance edge between all primary and secondary carbons | MDE descriptor | 2D | 2.887 |
| PaDEL | MDEC-13 | Molecular distance edge between all primary and tertiary carbons | MDE descriptor | 2D | 2.545 |
| PaDEL | MDEC-14 | Molecular distance edge between all primary and quaternary carbons | MDE descriptor | 2D | 2.309 |
| PaDEL | MDEC-22 | Molecular distance edge between all secondary carbons | MDE descriptor | 2D | 3.302 |
| PaDEL | MDEC-23 | Molecular distance edge between all secondary and tertiary carbons | MDE descriptor | 2D | 6.295 |
| PaDEL | MDEC-24 | Molecular distance edge between all secondary and quaternary carbons | MDE descriptor | 2D | 0.73 |
| PaDEL | MDEC-33 | Molecular distance edge between all tertiary carbons | MDE descriptor | 2D | 0.965 |
| PaDEL | MDEC-34 | Molecular distance edge between all tertiary and quaternary carbons | MDE descriptor | 2D | 0.784 |
| PaDEL | MDEC-44 | Molecular distance edge between all quaternary carbons | MDE descriptor | 2D | 0 |
| PaDEL | MDEO-11 | Molecular distance edge between all primary oxygens | MDE descriptor | 2D | 0 |
| PaDEL | MDEO-12 | Molecular distance edge between all primary and secondary oxygens | MDE descriptor | 2D | 0 |
| PaDEL | MDEO-22 | Molecular distance edge between all secondary oxygens | MDE descriptor | 2D | 0 |
| PaDEL | MDEN-11 | Molecular distance edge between all primary nitrogens | MDE descriptor | 2D | 0 |
| PaDEL | MDEN-12 | Molecular distance edge between all primary and secondary nitrogens | MDE descriptor | 2D | 0 |
| PaDEL | MDEN-13 | Molecular distance edge between all primary and tertiary niroqens | MDE descriptor | 2D | 0 |
| PaDEL | MDEN-22 | Molecular distance edge between all secondary nitroqens | MDE descriptor | 2D | 0.5 |
| PaDEL | MDEN-23 | Molecular distance edge between all secondary and tertiary nitrogens | MDE descriptor | 2D | 0 |
| PaDEL | MDEN-33 | Molecular distance edge between all tertiary nitrogens | MDE descriptor | 2D | 0 |
| PaDEL | MLFER_A | Overall or summation solute hydrogen bond acidity | MLFER descriptor | 2D | 0.284 |
| PaDEL | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 2D | 1.372 |
| PaDEL | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFER descriptor | 2D | 1.373 |
| PaDEL | MLFER_S | Combined dipolarity/polarizability | MLFER descriptor | 2D | 1.93 |
| PaDEL | MLFER_E | Excessive molar refraction | MLFER descriptor | 2D | 1.539 |
| PaDEL | MLFER_L | Solute gas-hexadecane partition coefficient | MLFER descriptor | 2D | 8.399 |
| PaDEL | MPC2 | Molecular path count of order 2 | Path Count descriptor | 2D | 22 |
| PaDEL | MPC3 | Molecular path count of order 3 | Path Count descriptor | 2D | 21 |
| PaDEL | MPC4 | Molecular path count of order 4 | Path Count descriptor | 2D | 25 |
| PaDEL | MPC5 | Molecular path count of order 5 | Path Count descriptor | 2D | 25 |
| PaDEL | MPC6 | Molecular path count of order 6 | Path Count descriptor | 2D | 24 |
| PaDEL | MPC7 | Molecular path count of order 7 | Path Count descriptor | 2D | 22 |
| PaDEL | MPC8 | Molecular path count of order 8 | Path Count descriptor | 2D | 18 |
| PaDEL | MPC9 | Molecular path count of order 9 | Path Count descriptor | 2D | 16 |
| PaDEL | MPC10 | Molecular path count of order 10 | Path Count descriptor | 2D | 12 |
| PaDEL | TPC | Total path count (up to order 10) | Path Count descriptor | 2D | 217 |
| PaDEL | piPC1 | Conventional bond order ID number of order 1 | Path Count descriptor | 2D | 3.045 |
| PaDEL | piPC2 | Conventional bond order ID number of order 2 | Path Count descriptor | 2D | 3.497 |
| PaDEL | piPC3 | Conventional bond order ID number of order 3 | Path Count descriptor | 2D | 3.738 |
| PaDEL | piPC4 | Conventional bond order ID number of order 4 | Path Count descriptor | 2D | 4.159 |
| PaDEL | piPC5 | Conventional bond order ID number of order 5 | Path Count descriptor | 2D | 4.489 |
| PaDEL | piPC6 | Conventional bond order ID number of order 6 | Path Count descriptor | 2D | 4.431 |
| PaDEL | piPC7 | Conventional bond order ID number of order 7 | Path Count descriptor | 2D | 4.511 |
| PaDEL | piPC8 | Conventional bond order ID number of order 8 | Path Count descriptor | 2D | 4.466 |
| PaDEL | piPC9 | Conventional bond order ID number of order 9 | Path Count descriptor | 2D | 4.111 |
| PaDEL | piPC10 | Conventional bond order ID number of order 10 | Path Count descriptor | 2D | 4.007 |
| PaDEL | TpiPC | Total conventional bond order | Path Count descriptor | 2D | 6.452 |
| PaDEL | R_TpiPCTPC | Ratio of total conventional bond order (up to order 10) with total path count (up to order 10) | Path Count descriptor | 2D | 2.917 |
| PaDEL | PetitjeanNumber | Petitjean number | Petitjean Number descriptor | 2D | 0.5 |
| PaDEL | nRing | Number of rings | Ring Count descriptor | 2D | 1 |
| PaDEL | n3Ring | Number of 3-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n4Ring | Number of 4-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n5Ring | Number of 5-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n6Ring | Number of 6-membered rings | Ring Count descriptor | 2D | 1 |
| PaDEL | n7Ring | Number of 7-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n8Ring | Number of 8-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n9Ring | Number of 9-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n10Ring | Number of 10-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n11Ring | Number of 11-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | n12Ring | Number of 12-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nG12Ring | Number of >12-membered rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nFRing | Number of fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF4Ring | Number of 4-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF5Ring | Number of 5-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF6Ring | Number of 6-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF7Ring | Number of 7-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF8Ring | Number of 8-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF9Ring | Number of 9-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF10Ring | Number of 10-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF11Ring | Number of 11-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nF12Ring | Number of 12-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nFG12Ring | Number of >12-membered fused rings | Ring Count descriptor | 2D | 0 |
| PaDEL | nTRing | Number of rings (includes counts from fused rings) | Ring Count descriptor | 2D | 1 |
| PaDEL | nT4Ring | Number of 4-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT5Ring | Number of 5-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 1 |
| PaDEL | nT7Ring | Number of 7-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT8Ring | Number of 8-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT9Ring | Number of 9-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT10Ring | Number of 10-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT11Ring | Number of 11-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT12Ring | Number of 12-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nTG12Ring | Number of >12-membered rings (includes counts from fused rings) | Ring Count descriptor | 2D | 0 |
| PaDEL | nHeteroRing | Number of rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n3HeteroRing | Number of 3-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n4HeteroRing | Number of 4-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n5HeteroRing | Number of 5-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n6HeteroRing | Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n7HeteroRing | Number of 7-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n8HeteroRing | Number of 8-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n9HeteroRing | Number of 9-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n10HeteroRing | Number of 10-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n11HeteroRing | Number of 11-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | n12HeteroRing | Number of 12-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nG12HeteroRing | Number of >12-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nFHeteroRing | Number of fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF4HeteroRing | Number of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF5HeteroRing | Number of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF6HeteroRing | Number of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF7HeteroRing | Number of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF8HeteroRing | Number of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF9HeteroRing | Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF10HeteroRing | Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF11HeteroRing | Number of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nF12HeteroRing | Number of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nFG12HeteroRing | Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nTHeteroRing | Number of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT4HeteroRing | Number of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT5HeteroRing | Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT6HeteroRing | Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT7HeteroRing | Number of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT8HeteroRing | Number of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT9HeteroRing | Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT10HeteroRing | Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT11HeteroRing | Number of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nT12HeteroRing | Number of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nTG12HeteroRing | Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count descriptor | 2D | 0 |
| PaDEL | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 2D | 5 |
| PaDEL | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count descriptor | 2D | 0.313 |
| PaDEL | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 2D | 9 |
| PaDEL | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count descriptor | 2D | 0.563 |
| PaDEL | LipinskiFailures | Number failures of the Lipinski's Rule Of 5 | Rule Of Five descriptor | 2D | 0 |
| PaDEL | topoRadius | Topological radius (minimum atom eccentricity) | Topological descriptor | 2D | 5 |
| PaDEL | topoDiameter | Topological diameter | Topological descriptor | 2D | 10 |
| PaDEL | topoShape | Petitjean topological shape index | Topological descriptor | 2D | 1 |
| PaDEL | GGI1 | Topological charge index of order 1 | Topological Charge descriptor | 2D | 5.5 |
| PaDEL | GGI2 | Topological charge index of order 2 | Topological Charge descriptor | 2D | 1.333 |
| PaDEL | GGI3 | Topological charge index of order 3 | Topological Charge descriptor | 2D | 1.125 |
| PaDEL | GGI4 | Topological charge index of order 4 | Topological Charge descriptor | 2D | 0.622 |
| PaDEL | GGI5 | Topological charge index of order 5 | Topological Charge descriptor | 2D | 0.458 |
| PaDEL | GGI6 | Topological charge index of order 6 | Topological Charge descriptor | 2D | 0.345 |
| PaDEL | GGI7 | Topological charge index of order 7 | Topological Charge descriptor | 2D | 0.144 |
| PaDEL | GGI8 | Topological charge index of order 8 | Topological Charge descriptor | 2D | 0.135 |
| PaDEL | GGI9 | Topological charge index of order 9 | Topological Charge descriptor | 2D | 0.06 |
| PaDEL | GGI10 | Topological charge index of order 10 | Topological Charge descriptor | 2D | 0 |
| PaDEL | JGI1 | Mean topological charge index of order 1 | Topological Charge descriptor | 2D | 0.344 |
| PaDEL | JGI2 | Mean topological charge index of order 2 | Topological Charge descriptor | 2D | 0.061 |
| PaDEL | JGI3 | Mean topological charge index of order 3 | Topological Charge descriptor | 2D | 0.063 |
| PaDEL | JGI4 | Mean topological charge index of order 4 | Topological Charge descriptor | 2D | 0.037 |
| PaDEL | JGI5 | Mean topological charge index of order 5 | Topological Charge descriptor | 2D | 0.038 |
| PaDEL | JGI6 | Mean topological charge index of order 6 | Topological Charge descriptor | 2D | 0.029 |
| PaDEL | JGI7 | Mean topological charge index of order 7 | Topological Charge descriptor | 2D | 0.014 |
| PaDEL | JGI8 | Mean topological charge index of order 8 | Topological Charge descriptor | 2D | 0.023 |
| PaDEL | JGI9 | Mean topological charge index of order 9 | Topological Charge descriptor | 2D | 0.015 |
| PaDEL | JGI10 | Mean topological charge index of order 10 | Topological Charge descriptor | 2D | 0 |
| PaDEL | JGT | Global topological charge index | Topological Charge descriptor | 2D | 0.622 |
| PaDEL | SpMax_D | Leading eigenvalue from topological distance matrix | Topological Distance Matrix descriptor | 2D | 64.504 |
| PaDEL | SpDiam_D | Spectral diameter from topological distance matrix | Topological Distance Matrix descriptor | 2D | 99.452 |
| PaDEL | SpAD_D | Spectral absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 2D | 129.008 |
| PaDEL | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix descriptor | 2D | 8.063 |
| PaDEL | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix descriptor | 2D | 64.504 |
| PaDEL | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 2D | 0.014 |
| PaDEL | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 2D | 0.001 |
| PaDEL | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix descriptor | 2D | -6.866 |
| PaDEL | VR1_D | Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 2D | 103.505 |
| PaDEL | VR2_D | Normalized Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 2D | 6.469 |
| PaDEL | VR3_D | Logarithmic Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix descriptor | 2D | 7.423 |
| PaDEL | TopoPSA | Topological polar surface area | TPSA descriptor | 2D | 65.38 |
| PaDEL | VABC | Van der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373] | VABC descriptor | 2D | 231.599 |
| PaDEL | VAdjMat | Vertex adjacency information (magnitude) | VAdjMa descriptor | 2D | 5 |
| PaDEL | MWC2 | Molecular walk count of order 2 | WalkCount descriptor | 2D | 4.344 |
| PaDEL | MWC3 | Molecular walk count of order 3 | WalkCount descriptor | 2D | 5.094 |
| PaDEL | MWC4 | Molecular walk count of order 4 | WalkCount descriptor | 2D | 5.953 |
| PaDEL | MWC5 | Molecular walk count of order 5 | WalkCount descriptor | 2D | 6.718 |
| PaDEL | MWC6 | Molecular walk count of order 6 | WalkCount descriptor | 2D | 7.578 |
| PaDEL | MWC7 | Molecular walk count of order 7 | WalkCount descriptor | 2D | 8.349 |
| PaDEL | MWC8 | Molecular walk count of order 8 | WalkCount descriptor | 2D | 9.208 |
| PaDEL | MWC9 | Molecular walk count of order 9 | WalkCount descriptor | 2D | 9.983 |
| PaDEL | MWC10 | Molecular walk count of order 10 | WalkCount descriptor | 2D | 10.84 |
| PaDEL | TWC | Total walk count (up to order 10) | WalkCount descriptor | 2D | 100.067 |
| PaDEL | SRW2 | Self-returning walk count of order 2 | WalkCount descriptor | 2D | 3.497 |
| PaDEL | SRW3 | Self-returning walk count of order 3 | WalkCount descriptor | 2D | 0 |
| PaDEL | SRW4 | Self-returning walk count of order 4 | WalkCount descriptor | 2D | 4.796 |
| PaDEL | SRW5 | Self-returning walk count of order 5 | WalkCount descriptor | 2D | 0 |
| PaDEL | SRW6 | Self-returning walk count of order 6 | WalkCount descriptor | 2D | 6.252 |
| PaDEL | SRW7 | Self-returning walk count of order 7 | WalkCount descriptor | 2D | 0 |
| PaDEL | SRW8 | Self-returning walk count of order 8 | WalkCount descriptor | 2D | 7.774 |
| PaDEL | SRW9 | Self-returning walk count of order 9 | WalkCount descriptor | 2D | 0 |
| PaDEL | SRW10 | Self-returning walk count of order 10 | WalkCount descriptor | 2D | 9.328 |
| PaDEL | TSRW | Total self-return walk count | WalkCount descriptor | 2D | 9.568 |
| PaDEL | MW | Molecular weight | PaDEL Weight descriptor | 2D | 238.114 |
| PaDEL | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight descriptor | 2D | 7.003 |
| PaDEL | WTPT-1 | Molecular ID | PaDEL Weighted Path descriptor | 2D | 31.011 |
| PaDEL | WTPT-2 | Molecular ID / number of atoms | PaDEL Weighted Path descriptor | 2D | 1.938 |
| PaDEL | WTPT-3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path descriptor | 2D | 11.183 |
| PaDEL | WTPT-4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path descriptor | 2D | 2.779 |
| PaDEL | WTPT-5 | Sum of path lengths starting from nitrogens | PaDEL Weighted Path descriptor | 2D | 5.895 |
| PaDEL | WPATH | Weiner path number | Wiener Numbers descriptor | 2D | 498 |
| PaDEL | WPOL | Weiner polarity number | Wiener Numbers descriptor | 2D | 18 |
| PaDEL | XLogP | XLogP | XLogP descriptor | 2D | 2.35 |
| PaDEL | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index descriptor | 2D | 76 |
| PaDEL | TDB1u | 3D topological distance based autocorrelation - lag 1 / unweighted | Auto correlation 3D descriptor | 3D | 1.252 |
| PaDEL | TDB2u | 3D topological distance based autocorrelation - lag 2 / unweighted | Auto correlation 3D descriptor | 3D | 2.184 |
| PaDEL | TDB3u | 3D topological distance based autocorrelation - lag 3 / unweighted | Auto correlation 3D descriptor | 3D | 3.08 |
| PaDEL | TDB4u | 3D topological distance based autocorrelation - lag 4 / unweighted | Auto correlation 3D descriptor | 3D | 3.72 |
| PaDEL | TDB5u | 3D topological distance based autocorrelation - lag 5 / unweighted | Auto correlation 3D descriptor | 3D | 4.565 |
| PaDEL | TDB6u | 3D topological distance based autocorrelation - lag 6 / unweighted | Auto correlation 3D descriptor | 3D | 5.151 |
| PaDEL | TDB7u | 3D topological distance based autocorrelation - lag 7 / unweighted | Auto correlation 3D descriptor | 3D | 6.18 |
| PaDEL | TDB8u | 3D topological distance based autocorrelation - lag 8 / unweighted | Auto correlation 3D descriptor | 3D | 6.668 |
| PaDEL | TDB9u | 3D topological distance based autocorrelation - lag 9 / unweighted | Auto correlation 3D descriptor | 3D | 7.817 |
| PaDEL | TDB10u | 3D topological distance based autocorrelation - lag 10 / unweighted | Auto correlation 3D descriptor | 3D | 9.132 |
| PaDEL | TDB1m | 3D topological distance based autocorrelation - lag 1 / weighted by mass | Auto correlation 3D descriptor | 3D | 124.723 |
| PaDEL | TDB2m | 3D topological distance based autocorrelation - lag 2 / weighted by mass | Auto correlation 3D descriptor | 3D | 185.429 |
| PaDEL | TDB3m | 3D topological distance based autocorrelation - lag 3 / weighted by mass | Auto correlation 3D descriptor | 3D | 186.483 |
| PaDEL | TDB4m | 3D topological distance based autocorrelation - lag 4 / weighted by mass | Auto correlation 3D descriptor | 3D | 203.998 |
| PaDEL | TDB5m | 3D topological distance based autocorrelation - lag 5 / weighted by mass | Auto correlation 3D descriptor | 3D | 255.678 |
| PaDEL | TDB6m | 3D topological distance based autocorrelation - lag 6 / weighted by mass | Auto correlation 3D descriptor | 3D | 276.473 |
| PaDEL | TDB7m | 3D topological distance based autocorrelation - lag 7 / weighted by mass | Auto correlation 3D descriptor | 3D | 356.77 |
| PaDEL | TDB8m | 3D topological distance based autocorrelation - lag 8 / weighted by mass | Auto correlation 3D descriptor | 3D | 209.057 |
| PaDEL | TDB9m | 3D topological distance based autocorrelation - lag 9 / weighted by mass | Auto correlation 3D descriptor | 3D | 222.126 |
| PaDEL | TDB10m | 3D topological distance based autocorrelation - lag 10 / weighted by mass | Auto correlation 3D descriptor | 3D | 319.903 |
| PaDEL | TDB1v | 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 328.42 |
| PaDEL | TDB2v | 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 461.872 |
| PaDEL | TDB3v | 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 569.812 |
| PaDEL | TDB4v | 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 525.896 |
| PaDEL | TDB5v | 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 758.28 |
| PaDEL | TDB6v | 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 862.804 |
| PaDEL | TDB7v | 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 1118.349 |
| PaDEL | TDB8v | 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 809.824 |
| PaDEL | TDB9v | 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 790.435 |
| PaDEL | TDB10v | 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes | Auto correlation 3D descriptor | 3D | 1260.768 |
| PaDEL | TDB1e | 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 9.705 |
| PaDEL | TDB2e | 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 16.79 |
| PaDEL | TDB3e | 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 23.656 |
| PaDEL | TDB4e | 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 27.128 |
| PaDEL | TDB5e | 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 34.696 |
| PaDEL | TDB6e | 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 38.095 |
| PaDEL | TDB7e | 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 46.335 |
| PaDEL | TDB8e | 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 47.948 |
| PaDEL | TDB9e | 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 57.406 |
| PaDEL | TDB10e | 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities | Auto correlation 3D descriptor | 3D | 75.391 |
| PaDEL | TDB1p | 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 2.332 |
| PaDEL | TDB2p | 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 3.343 |
| PaDEL | TDB3p | 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 4.51 |
| PaDEL | TDB4p | 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 4.537 |
| PaDEL | TDB5p | 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 6.79 |
| PaDEL | TDB6p | 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 6.923 |
| PaDEL | TDB7p | 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 8.748 |
| PaDEL | TDB8p | 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 7.162 |
| PaDEL | TDB9p | 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 7.056 |
| PaDEL | TDB10p | 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities | Auto correlation 3D descriptor | 3D | 9.221 |
| PaDEL | TDB1i | 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 184.311 |
| PaDEL | TDB2i | 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 340.356 |
| PaDEL | TDB3i | 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 485.374 |
| PaDEL | TDB4i | 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 614.852 |
| PaDEL | TDB5i | 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 726.911 |
| PaDEL | TDB6i | 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 822.909 |
| PaDEL | TDB7i | 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 950.818 |
| PaDEL | TDB8i | 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 1082.216 |
| PaDEL | TDB9i | 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 1329.364 |
| PaDEL | TDB10i | 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential | Auto correlation 3D descriptor | 3D | 1547.638 |
| PaDEL | TDB1s | 3D topological distance based autocorrelation - lag 1 / weighted by I-state | Auto correlation 3D descriptor | 3D | 3.67 |
| PaDEL | TDB2s | 3D topological distance based autocorrelation - lag 2 / weighted by I-state | Auto correlation 3D descriptor | 3D | 5.861 |
| PaDEL | TDB3s | 3D topological distance based autocorrelation - lag 3 / weighted by I-state | Auto correlation 3D descriptor | 3D | 7.958 |
| PaDEL | TDB4s | 3D topological distance based autocorrelation - lag 4 / weighted by I-state | Auto correlation 3D descriptor | 3D | 7.291 |
| PaDEL | TDB5s | 3D topological distance based autocorrelation - lag 5 / weighted by I-state | Auto correlation 3D descriptor | 3D | 9.97 |
| PaDEL | TDB6s | 3D topological distance based autocorrelation - lag 6 / weighted by I-state | Auto correlation 3D descriptor | 3D | 11.053 |
| PaDEL | TDB7s | 3D topological distance based autocorrelation - lag 7 / weighted by I-state | Auto correlation 3D descriptor | 3D | 15.686 |
| PaDEL | TDB8s | 3D topological distance based autocorrelation - lag 8 / weighted by I-state | Auto correlation 3D descriptor | 3D | 12.673 |
| PaDEL | TDB9s | 3D topological distance based autocorrelation - lag 9 / weighted by I-state | Auto correlation 3D descriptor | 3D | 14.901 |
| PaDEL | TDB10s | 3D topological distance based autocorrelation - lag 10 / weighted by I-state | Auto correlation 3D descriptor | 3D | 25.271 |
| PaDEL | TDB1r | 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 0.517 |
| PaDEL | TDB2r | 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 0.772 |
| PaDEL | TDB3r | 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 1.01 |
| PaDEL | TDB4r | 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 0.974 |
| PaDEL | TDB5r | 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 1.427 |
| PaDEL | TDB6r | 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 1.507 |
| PaDEL | TDB7r | 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 1.945 |
| PaDEL | TDB8r | 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 1.573 |
| PaDEL | TDB9r | 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 1.665 |
| PaDEL | TDB10r | 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius | Auto correlation 3D descriptor | 3D | 2.331 |
| PaDEL | PPSA-1 | Partial positive surface area -- sum of surface area on positive parts of molecule | CPSA descriptor | 3D | 419.435 |
| PaDEL | PPSA-2 | Partial positive surface area * total positive charge on the molecule | CPSA descriptor | 3D | 490.325 |
| PaDEL | PPSA-3 | Charge weighted partial positive surface area | CPSA descriptor | 3D | 21.04 |
| PaDEL | PNSA-1 | Partial negative surface area -- sum of surface area on negative parts of molecule | CPSA descriptor | 3D | 159.782 |
| PaDEL | PNSA-2 | Partial negative surface area * total negative charge on the molecule | CPSA descriptor | 3D | -186.787 |
| PaDEL | PNSA-3 | Charge weighted partial negative surface area | CPSA descriptor | 3D | -12.119 |
| PaDEL | DPSA-1 | Difference of PPSA-1 and PNSA-1 | CPSA descriptor | 3D | 259.654 |
| PaDEL | DPSA-2 | Difference of FPSA-2 and PNSA-2 | CPSA descriptor | 3D | 677.111 |
| PaDEL | DPSA-3 | Difference of PPSA-3 and PNSA-3 | CPSA descriptor | 3D | 33.159 |
| PaDEL | FPSA-1 | PPSA-1 / total molecular surface area | CPSA descriptor | 3D | 0.724 |
| PaDEL | FPSA-2 | PPSA-2 / total molecular surface area | CPSA descriptor | 3D | 0.847 |
| PaDEL | FPSA-3 | PPSA-3 / total molecular surface area | CPSA descriptor | 3D | 0.036 |
| PaDEL | FNSA-1 | PNSA-1 / total molecular surface area | CPSA descriptor | 3D | 0.276 |
| PaDEL | FNSA-2 | PNSA-2 / total molecular surface area | CPSA descriptor | 3D | -0.322 |
| PaDEL | FNSA-3 | PNSA-3 / total molecular surface area | CPSA descriptor | 3D | -0.021 |
| PaDEL | WPSA-1 | PPSA-1 * total molecular surface area / 1000 | CPSA descriptor | 3D | 242.944 |
| PaDEL | WPSA-2 | PPSA-2 * total molecular surface area /1000 | CPSA descriptor | 3D | 284.004 |
| PaDEL | WPSA-3 | PPSA-3 * total molecular surface area / 1000 | CPSA descriptor | 3D | 12.187 |
| PaDEL | WNSA-1 | PNSA-1 * total molecular surface area /1000 | CPSA descriptor | 3D | 92.548 |
| PaDEL | WNSA-2 | PNSA-2 * total molecular surface area / 1000 | CPSA descriptor | 3D | -108.19 |
| PaDEL | WNSA-3 | PNSA-3 * total molecular surface area / 1000 | CPSA descriptor | 3D | -7.02 |
| PaDEL | RPCG | Relative positive charge -- most positive charge / total positive charge | CPSA descriptor | 3D | 0.116 |
| PaDEL | RNCG | Relative negative charge -- most negative charge / total negative charge | CPSA descriptor | 3D | 0.298 |
| PaDEL | RPCS | Relative positive charge surface area -- most positive surface area * RPCG | CPSA descriptor | 3D | 0 |
| PaDEL | RNCS | Relative negative charge surface area -- most negative surface area * RNCG | CPSA descriptor | 3D | 5.844 |
| PaDEL | THSA | Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 | CPSA descriptor | 3D | 556.973 |
| PaDEL | TPSA | Topological polar surface area | Molecular property descriptor | 2D | 22.244 |
| PaDEL | RHSA | THSA / total molecular surface area | CPSA descriptor | 3D | 0.962 |
| PaDEL | RPSA | TPSA / total molecular surface area | CPSA descriptor | 3D | 0.038 |
| PaDEL | GRAV-1 | Gravitational index of heavy atoms | Gravitational Index descriptor | 3D | 1301.785 |
| PaDEL | GRAV-2 | Square root of gravitational index of heavy atoms | Gravitational Index descriptor | 3D | 36.08 |
| PaDEL | GRAV-3 | Cube root of gravitational index of heavy atoms | Gravitational Index descriptor | 3D | 10.919 |
| PaDEL | GRAVH-1 | Gravitational index - hydrogens included | Gravitational Index descriptor | 3D | 1489.921 |
| PaDEL | GRAVH-2 | Square root of hydrogen-included gravitational index | Gravitational Index descriptor | 3D | 38.599 |
| PaDEL | GRAVH-3 | Cube root of hydrogen-included gravitational index | Gravitational Index descriptor | 3D | 11.421 |
| PaDEL | GRAV-4 | Gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 3D | 2710.849 |
| PaDEL | GRAV-5 | Square root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 3D | 52.066 |
| PaDEL | GRAV-6 | Cube root of gravitational index of all pairs of atoms (not just bonded pairs) | Gravitational Index descriptor | 3D | 13.943 |
| PaDEL | LOBMAX | The maximum L/B ratio | Length Over Breadth descriptor | 3D | 2.003 |
| PaDEL | LOBMIN | The L/B ratio for the rotation that results in the minimum area | Length Over Breadth descriptor | 3D | 1.914 |
| PaDEL | MOMI-X | Moment of inertia along X axis | Moment Of Inertia descriptor | 3D | 2676.335 |
| PaDEL | MOMI-Y | Moment of inertia along Y axis | Moment Of Inertia descriptor | 3D | 2365.141 |
| PaDEL | MOMI-Z | Moment of inertia along Z axis | Moment Of Inertia descriptor | 3D | 484.536 |
| PaDEL | MOMI-XY | X/Y | Moment Of Inertia descriptor | 3D | 1.132 |
| PaDEL | MOMI-XZ | X/Z | Moment Of Inertia descriptor | 3D | 5.524 |
| PaDEL | MOMI-YZ | Y/Z | Moment Of Inertia descriptor | 3D | 4.881 |
| PaDEL | MOMI-R | Radius of gyration | Moment Of Inertia descriptor | 3D | 6.192 |
| PaDEL | geomRadius | Geometrical radius (minimum geometric eccentricity) | PaDEL Petitjean Shape Index descriptor | 3D | 6.355 |
| PaDEL | geomDiameter | Geometrical diameter | PaDEL Petitjean Shape Index descriptor | 3D | 12.267 |
| PaDEL | geomShape | Petitjean geometric shape index | PaDEL Petitjean Shape Index descriptor | 3D | 0.93 |
| PaDEL | RDF10u | Radial distribution function - 010 / unweighted | RDF descriptor | 3D | 8.709 |
| PaDEL | RDF15u | Radial distribution function - 015 / unweighted | RDF descriptor | 3D | 7.211 |
| PaDEL | RDF20u | Radial distribution function - 020 / unweighted | RDF descriptor | 3D | 6.59 |
| PaDEL | RDF25u | Radial distribution function - 025 / unweighted | RDF descriptor | 3D | 25.52 |
| PaDEL | RDF30u | Radial distribution function - 030 / unweighted | RDF descriptor | 3D | 11.513 |
| PaDEL | RDF35u | Radial distribution function - 035 / unweighted | RDF descriptor | 3D | 15.908 |
| PaDEL | RDF40u | Radial distribution function - 040 / unweighted | RDF descriptor | 3D | 16.547 |
| PaDEL | RDF45u | Radial distribution function - 045 / unweighted | RDF descriptor | 3D | 20.183 |
| PaDEL | RDF50u | Radial distribution function - 050 / unweighted | RDF descriptor | 3D | 19.521 |
| PaDEL | RDF55u | Radial distribution function - 055 / unweighted | RDF descriptor | 3D | 7.885 |
| PaDEL | RDF60u | Radial distribution function - 060 / unweighted | RDF descriptor | 3D | 9.951 |
| PaDEL | RDF65u | Radial distribution function - 065 / unweighted | RDF descriptor | 3D | 13.031 |
| PaDEL | RDF70u | Radial distribution function - 070 / unweighted | RDF descriptor | 3D | 14.504 |
| PaDEL | RDF75u | Radial distribution function - 075 / unweighted | RDF descriptor | 3D | 2.646 |
| PaDEL | RDF80u | Radial distribution function - 080 / unweighted | RDF descriptor | 3D | 4.346 |
| PaDEL | RDF85u | Radial distribution function - 085 / unweighted | RDF descriptor | 3D | 8.287 |
| PaDEL | RDF90u | Radial distribution function - 090 / unweighted | RDF descriptor | 3D | 10.537 |
| PaDEL | RDF95u | Radial distribution function - 095 / unweighted | RDF descriptor | 3D | 2.105 |
| PaDEL | RDF100u | Radial distribution function - 100 / unweighted | RDF descriptor | 3D | 3.392 |
| PaDEL | RDF105u | Radial distribution function - 105 / unweighted | RDF descriptor | 3D | 2.163 |
| PaDEL | RDF110u | Radial distribution function - 110 / unweighted | RDF descriptor | 3D | 4.033 |
| PaDEL | RDF115u | Radial distribution function - 115 / unweighted | RDF descriptor | 3D | 0.068 |
| PaDEL | RDF120u | Radial distribution function - 120 / unweighted | RDF descriptor | 3D | 1.349 |
| PaDEL | RDF125u | Radial distribution function - 125 / unweighted | RDF descriptor | 3D | 0.004 |
| PaDEL | RDF130u | Radial distribution function - 130 / unweighted | RDF descriptor | 3D | 0 |
| PaDEL | RDF135u | Radial distribution function - 135 / unweighted | RDF descriptor | 3D | 0 |
| PaDEL | RDF140u | Radial distribution function - 140 / unweighted | RDF descriptor | 3D | 0 |
| PaDEL | RDF145u | Radial distribution function - 145 / unweighted | RDF descriptor | 3D | 0 |
| PaDEL | RDF150u | Radial distribution function - 150 / unweighted | RDF descriptor | 3D | 0 |
| PaDEL | RDF155u | Radial distribution function - 155 / unweighted | RDF descriptor | 3D | 0 |
| PaDEL | RDF10m | Radial distribution function - 010 / weighted by relative mass | RDF descriptor | 3D | 0.758 |
| PaDEL | RDF15m | Radial distribution function - 015 / weighted by relative mass | RDF descriptor | 3D | 7.817 |
| PaDEL | RDF20m | Radial distribution function - 020 / weighted by relative mass | RDF descriptor | 3D | 0.541 |
| PaDEL | RDF25m | Radial distribution function - 025 / weighted by relative mass | RDF descriptor | 3D | 13.189 |
| PaDEL | RDF30m | Radial distribution function - 030 / weighted by relative mass | RDF descriptor | 3D | 3.76 |
| PaDEL | RDF35m | Radial distribution function - 035 / weighted by relative mass | RDF descriptor | 3D | 2.065 |
| PaDEL | RDF40m | Radial distribution function - 040 / weighted by relative mass | RDF descriptor | 3D | 4.512 |
| PaDEL | RDF45m | Radial distribution function - 045 / weighted by relative mass | RDF descriptor | 3D | 7.281 |
| PaDEL | RDF50m | Radial distribution function - 050 / weighted by relative mass | RDF descriptor | 3D | 6.772 |
| PaDEL | RDF55m | Radial distribution function - 055 / weighted by relative mass | RDF descriptor | 3D | 5.687 |
| PaDEL | RDF60m | Radial distribution function - 060 / weighted by relative mass | RDF descriptor | 3D | 2.632 |
| PaDEL | RDF65m | Radial distribution function - 065 / weighted by relative mass | RDF descriptor | 3D | 5.336 |
| PaDEL | RDF70m | Radial distribution function - 070 / weighted by relative mass | RDF descriptor | 3D | 3.266 |
| PaDEL | RDF75m | Radial distribution function - 075 / weighted by relative mass | RDF descriptor | 3D | 0.208 |
| PaDEL | RDF80m | Radial distribution function - 080 / weighted by relative mass | RDF descriptor | 3D | 3.609 |
| PaDEL | RDF85m | Radial distribution function - 085 / weighted by relative mass | RDF descriptor | 3D | 2.595 |
| PaDEL | RDF90m | Radial distribution function - 090 / weighted by relative mass | RDF descriptor | 3D | 1.562 |
| PaDEL | RDF95m | Radial distribution function - 095 / weighted by relative mass | RDF descriptor | 3D | 0.116 |
| PaDEL | RDF100m | Radial distribution function - 100 / weighted by relative mass | RDF descriptor | 3D | 0.316 |
| PaDEL | RDF105m | Radial distribution function - 105 / weighted by relative mass | RDF descriptor | 3D | 0.242 |
| PaDEL | RDF110m | Radial distribution function - 110 / weighted by relative mass | RDF descriptor | 3D | 0.121 |
| PaDEL | RDF115m | Radial distribution function - 115 / weighted by relative mass | RDF descriptor | 3D | 0.004 |
| PaDEL | RDF120m | Radial distribution function - 120 / weighted by relative mass | RDF descriptor | 3D | 0.01 |
| PaDEL | RDF125m | Radial distribution function - 125 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF130m | Radial distribution function - 130 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF135m | Radial distribution function - 135 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF140m | Radial distribution function - 140 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF145m | Radial distribution function - 145 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF150m | Radial distribution function - 150 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF155m | Radial distribution function - 155 / weighted by relative mass | RDF descriptor | 3D | 0 |
| PaDEL | RDF10v | Radial distribution function - 010 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 2.23 |
| PaDEL | RDF15v | Radial distribution function - 015 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 6.535 |
| PaDEL | RDF20v | Radial distribution function - 020 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 1.503 |
| PaDEL | RDF25v | Radial distribution function - 025 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 12.799 |
| PaDEL | RDF30v | Radial distribution function - 030 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 4.052 |
| PaDEL | RDF35v | Radial distribution function - 035 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 3.403 |
| PaDEL | RDF40v | Radial distribution function - 040 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 5.181 |
| PaDEL | RDF45v | Radial distribution function - 045 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 6.401 |
| PaDEL | RDF50v | Radial distribution function - 050 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 7.589 |
| PaDEL | RDF55v | Radial distribution function - 055 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 3.243 |
| PaDEL | RDF60v | Radial distribution function - 060 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 3.182 |
| PaDEL | RDF65v | Radial distribution function - 065 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 5.702 |
| PaDEL | RDF70v | Radial distribution function - 070 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 4.18 |
| PaDEL | RDF75v | Radial distribution function - 075 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.635 |
| PaDEL | RDF80v | Radial distribution function - 080 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 2.529 |
| PaDEL | RDF85v | Radial distribution function - 085 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 2.962 |
| PaDEL | RDF90v | Radial distribution function - 090 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 2.806 |
| PaDEL | RDF95v | Radial distribution function - 095 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.336 |
| PaDEL | RDF100v | Radial distribution function - 100 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.68 |
| PaDEL | RDF105v | Radial distribution function - 105 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.513 |
| PaDEL | RDF110v | Radial distribution function - 110 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.534 |
| PaDEL | RDF115v | Radial distribution function - 115 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.013 |
| PaDEL | RDF120v | Radial distribution function - 120 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0.099 |
| PaDEL | RDF125v | Radial distribution function - 125 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF130v | Radial distribution function - 130 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF135v | Radial distribution function - 135 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF140v | Radial distribution function - 140 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF145v | Radial distribution function - 145 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF150v | Radial distribution function - 150 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF155v | Radial distribution function - 155 / weighted by relative van der Waals volumes | RDF descriptor | 3D | 0 |
| PaDEL | RDF10e | Radial distribution function - 010 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 8.524 |
| PaDEL | RDF15e | Radial distribution function - 015 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 7.763 |
| PaDEL | RDF20e | Radial distribution function - 020 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 6.707 |
| PaDEL | RDF25e | Radial distribution function - 025 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 25.618 |
| PaDEL | RDF30e | Radial distribution function - 030 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 11.316 |
| PaDEL | RDF35e | Radial distribution function - 035 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 14.929 |
| PaDEL | RDF40e | Radial distribution function - 040 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 15.836 |
| PaDEL | RDF45e | Radial distribution function - 045 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 19.954 |
| PaDEL | RDF50e | Radial distribution function - 050 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 18.942 |
| PaDEL | RDF55e | Radial distribution function - 055 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 8.008 |
| PaDEL | RDF60e | Radial distribution function - 060 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 9.84 |
| PaDEL | RDF65e | Radial distribution function - 065 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 12.994 |
| PaDEL | RDF70e | Radial distribution function - 070 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 13.915 |
| PaDEL | RDF75e | Radial distribution function - 075 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 2.573 |
| PaDEL | RDF80e | Radial distribution function - 080 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 4.884 |
| PaDEL | RDF85e | Radial distribution function - 085 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 8.227 |
| PaDEL | RDF90e | Radial distribution function - 090 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 10.125 |
| PaDEL | RDF95e | Radial distribution function - 095 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 2.055 |
| PaDEL | RDF100e | Radial distribution function - 100 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 3.17 |
| PaDEL | RDF105e | Radial distribution function - 105 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 2.1 |
| PaDEL | RDF110e | Radial distribution function - 110 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 3.657 |
| PaDEL | RDF115e | Radial distribution function - 115 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0.062 |
| PaDEL | RDF120e | Radial distribution function - 120 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 1.202 |
| PaDEL | RDF125e | Radial distribution function - 125 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0.004 |
| PaDEL | RDF130e | Radial distribution function - 130 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0 |
| PaDEL | RDF135e | Radial distribution function - 135 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0 |
| PaDEL | RDF140e | Radial distribution function - 140 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0 |
| PaDEL | RDF145e | Radial distribution function - 145 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0 |
| PaDEL | RDF150e | Radial distribution function - 150 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0 |
| PaDEL | RDF155e | Radial distribution function - 155 / weighted by relative Sanderson electronegativities | RDF descriptor | 3D | 0 |
| PaDEL | RDF10p | Radial distribution function - 010 / weighted by relative polarizabilities | RDF descriptor | 3D | 3.208 |
| PaDEL | RDF15p | Radial distribution function - 015 / weighted by relative polarizabilities | RDF descriptor | 3D | 6.199 |
| PaDEL | RDF20p | Radial distribution function - 020 / weighted by relative polarizabilities | RDF descriptor | 3D | 2.097 |
| PaDEL | RDF25p | Radial distribution function - 025 / weighted by relative polarizabilities | RDF descriptor | 3D | 13.842 |
| PaDEL | RDF30p | Radial distribution function - 030 / weighted by relative polarizabilities | RDF descriptor | 3D | 4.705 |
| PaDEL | RDF35p | Radial distribution function - 035 / weighted by relative polarizabilities | RDF descriptor | 3D | 5.235 |
| PaDEL | RDF40p | Radial distribution function - 040 / weighted by relative polarizabilities | RDF descriptor | 3D | 7.302 |
| PaDEL | RDF45p | Radial distribution function - 045 / weighted by relative polarizabilities | RDF descriptor | 3D | 8.86 |
| PaDEL | RDF50p | Radial distribution function - 050 / weighted by relative polarizabilities | RDF descriptor | 3D | 10.788 |
| PaDEL | RDF55p | Radial distribution function - 055 / weighted by relative polarizabilities | RDF descriptor | 3D | 4.563 |
| PaDEL | RDF60p | Radial distribution function - 060 / weighted by relative polarizabilities | RDF descriptor | 3D | 4.122 |
| PaDEL | RDF65p | Radial distribution function - 065 / weighted by relative polarizabilities | RDF descriptor | 3D | 6.582 |
| PaDEL | RDF70p | Radial distribution function - 070 / weighted by relative polarizabilities | RDF descriptor | 3D | 5.944 |
| PaDEL | RDF75p | Radial distribution function - 075 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.924 |
| PaDEL | RDF80p | Radial distribution function - 080 / weighted by relative polarizabilities | RDF descriptor | 3D | 2.235 |
| PaDEL | RDF85p | Radial distribution function - 085 / weighted by relative polarizabilities | RDF descriptor | 3D | 3.459 |
| PaDEL | RDF90p | Radial distribution function - 090 / weighted by relative polarizabilities | RDF descriptor | 3D | 3.748 |
| PaDEL | RDF95p | Radial distribution function - 095 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.512 |
| PaDEL | RDF100p | Radial distribution function - 100 / weighted by relative polarizabilities | RDF descriptor | 3D | 1.012 |
| PaDEL | RDF105p | Radial distribution function - 105 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.711 |
| PaDEL | RDF110p | Radial distribution function - 110 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.932 |
| PaDEL | RDF115p | Radial distribution function - 115 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.02 |
| PaDEL | RDF120p | Radial distribution function - 120 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.215 |
| PaDEL | RDF125p | Radial distribution function - 125 / weighted by relative polarizabilities | RDF descriptor | 3D | 0.001 |
| PaDEL | RDF130p | Radial distribution function - 130 / weighted by relative polarizabilities | RDF descriptor | 3D | 0 |
| PaDEL | RDF135p | Radial distribution function - 135 / weighted by relative polarizabilities | RDF descriptor | 3D | 0 |
| PaDEL | RDF140p | Radial distribution function - 140 / weighted by relative polarizabilities | RDF descriptor | 3D | 0 |
| PaDEL | RDF145p | Radial distribution function - 145 / weighted by relative polarizabilities | RDF descriptor | 3D | 0 |
| PaDEL | RDF150p | Radial distribution function - 150 / weighted by relative polarizabilities | RDF descriptor | 3D | 0 |
| PaDEL | RDF155p | Radial distribution function - 155 / weighted by relative polarizabilities | RDF descriptor | 3D | 0 |
| PaDEL | RDF10i | Radial distribution function - 010 / weighted by relative first ionization potential | RDF descriptor | 3D | 11.21 |
| PaDEL | RDF15i | Radial distribution function - 015 / weighted by relative first ionization potential | RDF descriptor | 3D | 7.921 |
| PaDEL | RDF20i | Radial distribution function - 020 / weighted by relative first ionization potential | RDF descriptor | 3D | 8.578 |
| PaDEL | RDF25i | Radial distribution function - 025 / weighted by relative first ionization potential | RDF descriptor | 3D | 31.966 |
| PaDEL | RDF30i | Radial distribution function - 030 / weighted by relative first ionization potential | RDF descriptor | 3D | 15.264 |
| PaDEL | RDF35i | Radial distribution function - 035 / weighted by relative first ionization potential | RDF descriptor | 3D | 21.043 |
| PaDEL | RDF40i | Radial distribution function - 040 / weighted by relative first ionization potential | RDF descriptor | 3D | 20.861 |
| PaDEL | RDF45i | Radial distribution function - 045 / weighted by relative first ionization potential | RDF descriptor | 3D | 26.692 |
| PaDEL | RDF50i | Radial distribution function - 050 / weighted by relative first ionization potential | RDF descriptor | 3D | 23.505 |
| PaDEL | RDF55i | Radial distribution function - 055 / weighted by relative first ionization potential | RDF descriptor | 3D | 10.08 |
| PaDEL | RDF60i | Radial distribution function - 060 / weighted by relative first ionization potential | RDF descriptor | 3D | 12.818 |
| PaDEL | RDF65i | Radial distribution function - 065 / weighted by relative first ionization potential | RDF descriptor | 3D | 16.114 |
| PaDEL | RDF70i | Radial distribution function - 070 / weighted by relative first ionization potential | RDF descriptor | 3D | 18.529 |
| PaDEL | RDF75i | Radial distribution function - 075 / weighted by relative first ionization potential | RDF descriptor | 3D | 3.368 |
| PaDEL | RDF80i | Radial distribution function - 080 / weighted by relative first ionization potential | RDF descriptor | 3D | 5.342 |
| PaDEL | RDF85i | Radial distribution function - 085 / weighted by relative first ionization potential | RDF descriptor | 3D | 10.785 |
| PaDEL | RDF90i | Radial distribution function - 090 / weighted by relative first ionization potential | RDF descriptor | 3D | 13.667 |
| PaDEL | RDF95i | Radial distribution function - 095 / weighted by relative first ionization potential | RDF descriptor | 3D | 3.044 |
| PaDEL | RDF100i | Radial distribution function - 100 / weighted by relative first ionization potential | RDF descriptor | 3D | 4.465 |
| PaDEL | RDF105i | Radial distribution function - 105 / weighted by relative first ionization potential | RDF descriptor | 3D | 2.83 |
| PaDEL | RDF110i | Radial distribution function - 110 / weighted by relative first ionization potential | RDF descriptor | 3D | 5.579 |
| PaDEL | RDF115i | Radial distribution function - 115 / weighted by relative first ionization potential | RDF descriptor | 3D | 0.089 |
| PaDEL | RDF120i | Radial distribution function - 120 / weighted by relative first ionization potential | RDF descriptor | 3D | 1.967 |
| PaDEL | RDF125i | Radial distribution function - 125 / weighted by relative first ionization potential | RDF descriptor | 3D | 0.006 |
| PaDEL | RDF130i | Radial distribution function - 130 / weighted by relative first ionization potential | RDF descriptor | 3D | 0 |
| PaDEL | RDF135i | Radial distribution function - 135 / weighted by relative first ionization potential | RDF descriptor | 3D | 0 |
| PaDEL | RDF140i | Radial distribution function - 140 / weighted by relative first ionization potential | RDF descriptor | 3D | 0 |
| PaDEL | RDF145i | Radial distribution function - 145 / weighted by relative first ionization potential | RDF descriptor | 3D | 0 |
| PaDEL | RDF150i | Radial distribution function - 150 / weighted by relative first ionization potential | RDF descriptor | 3D | 0 |
| PaDEL | RDF155i | Radial distribution function - 155 / weighted by relative first ionization potential | RDF descriptor | 3D | 0 |
| PaDEL | RDF10s | Radial distribution function - 010 / weighted by relative I-state | RDF descriptor | 3D | 5.353 |
| PaDEL | RDF15s | Radial distribution function - 015 / weighted by relative I-state | RDF descriptor | 3D | 7.39 |
| PaDEL | RDF20s | Radial distribution function - 020 / weighted by relative I-state | RDF descriptor | 3D | 3.954 |
| PaDEL | RDF25s | Radial distribution function - 025 / weighted by relative I-state | RDF descriptor | 3D | 20.209 |
| PaDEL | RDF30s | Radial distribution function - 030 / weighted by relative I-state | RDF descriptor | 3D | 7.469 |
| PaDEL | RDF35s | Radial distribution function - 035 / weighted by relative I-state | RDF descriptor | 3D | 7.563 |
| PaDEL | RDF40s | Radial distribution function - 040 / weighted by relative I-state | RDF descriptor | 3D | 8.832 |
| PaDEL | RDF45s | Radial distribution function - 045 / weighted by relative I-state | RDF descriptor | 3D | 11.417 |
| PaDEL | RDF50s | Radial distribution function - 050 / weighted by relative I-state | RDF descriptor | 3D | 10.941 |
| PaDEL | RDF55s | Radial distribution function - 055 / weighted by relative I-state | RDF descriptor | 3D | 5.405 |
| PaDEL | RDF60s | Radial distribution function - 060 / weighted by relative I-state | RDF descriptor | 3D | 6.308 |
| PaDEL | RDF65s | Radial distribution function - 065 / weighted by relative I-state | RDF descriptor | 3D | 9.238 |
| PaDEL | RDF70s | Radial distribution function - 070 / weighted by relative I-state | RDF descriptor | 3D | 7.153 |
| PaDEL | RDF75s | Radial distribution function - 075 / weighted by relative I-state | RDF descriptor | 3D | 1.496 |
| PaDEL | RDF80s | Radial distribution function - 080 / weighted by relative I-state | RDF descriptor | 3D | 5.612 |
| PaDEL | RDF85s | Radial distribution function - 085 / weighted by relative I-state | RDF descriptor | 3D | 5.734 |
| PaDEL | RDF90s | Radial distribution function - 090 / weighted by relative I-state | RDF descriptor | 3D | 5.753 |
| PaDEL | RDF95s | Radial distribution function - 095 / weighted by relative I-state | RDF descriptor | 3D | 1.064 |
| PaDEL | RDF100s | Radial distribution function - 100 / weighted by relative I-state | RDF descriptor | 3D | 1.705 |
| PaDEL | RDF105s | Radial distribution function - 105 / weighted by relative I-state | RDF descriptor | 3D | 1.25 |
| PaDEL | RDF110s | Radial distribution function - 110 / weighted by relative I-state | RDF descriptor | 3D | 1.524 |
| PaDEL | RDF115s | Radial distribution function - 115 / weighted by relative I-state | RDF descriptor | 3D | 0.031 |
| PaDEL | RDF120s | Radial distribution function - 120 / weighted by relative I-state | RDF descriptor | 3D | 0.392 |
| PaDEL | RDF125s | Radial distribution function - 125 / weighted by relative I-state | RDF descriptor | 3D | 0.001 |
| PaDEL | RDF130s | Radial distribution function - 130 / weighted by relative I-state | RDF descriptor | 3D | 0 |
| PaDEL | RDF135s | Radial distribution function - 135 / weighted by relative I-state | RDF descriptor | 3D | 0 |
| PaDEL | RDF140s | Radial distribution function - 140 / weighted by relative I-state | RDF descriptor | 3D | 0 |
| PaDEL | RDF145s | Radial distribution function - 145 / weighted by relative I-state | RDF descriptor | 3D | 0 |
| PaDEL | RDF150s | Radial distribution function - 150 / weighted by relative I-state | RDF descriptor | 3D | 0 |
| PaDEL | RDF155s | Radial distribution function - 155 / weighted by relative I-state | RDF descriptor | 3D | 0 |
| PaDEL | L1u | 1st component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 12.89 |
| PaDEL | L2u | 2nd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 1.605 |
| PaDEL | L3u | 3rd component size directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 0.751 |
| PaDEL | P1u | 1st component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 0.845 |
| PaDEL | P2u | 2nd component shape directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 0.105 |
| PaDEL | E1u | 1st component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 0.528 |
| PaDEL | E2u | 2nd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 0.424 |
| PaDEL | E3u | 3rd component accessibility directional WHIM index / unweighted | PaDEL WHIM descriptor | 3D | 0.286 |
| PaDEL | Tu | T total size index / unweighted | PaDEL WHIM descriptor | 3D | 15.247 |
| PaDEL | Au | A total size index / unweighted | PaDEL WHIM descriptor | 3D | 31.584 |
| PaDEL | Vu | V total size index / unweighted | PaDEL WHIM descriptor | 3D | 62.38 |
| PaDEL | Ku | K global shape index / unweighted | PaDEL WHIM descriptor | 3D | 0.768 |
| PaDEL | Du | D total accessibility index / unweighted | PaDEL WHIM descriptor | 3D | 1.238 |
| PaDEL | L1m | 1st component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 9.672 |
| PaDEL | L2m | 2nd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 1.842 |
| PaDEL | L3m | 3rd component size directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.377 |
| PaDEL | P1m | 1st component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.813 |
| PaDEL | P2m | 2nd component shape directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.155 |
| PaDEL | E1m | 1st component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.303 |
| PaDEL | E2m | 2nd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.595 |
| PaDEL | E3m | 3rd component accessibility directional WHIM index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.068 |
| PaDEL | Tm | T total size index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 11.89 |
| PaDEL | Am | A total size index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 22.153 |
| PaDEL | Vm | V total size index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 40.754 |
| PaDEL | Km | K global shape index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.72 |
| PaDEL | Dm | D total accessibility index / weighted by relative mass | PaDEL WHIM descriptor | 3D | 0.966 |
| PaDEL | L1v | 1st component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 11.064 |
| PaDEL | L2v | 2nd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 1.461 |
| PaDEL | L3v | 3rd component size directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.546 |
| PaDEL | P1v | 1st component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.847 |
| PaDEL | P2v | 2nd component shape directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.112 |
| PaDEL | E1v | 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.39 |
| PaDEL | E2v | 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.357 |
| PaDEL | E3v | 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.154 |
| PaDEL | Tv | T total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 13.07 |
| PaDEL | Av | A total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 22.994 |
| PaDEL | Vv | V total size index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 44.882 |
| PaDEL | Kv | K global shape index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.77 |
| PaDEL | Dv | D total accessibility index / weighted by relative van der Waals volumes | PaDEL WHIM descriptor | 3D | 0.901 |
| PaDEL | L1e | 1st component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 12.813 |
| PaDEL | L2e | 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 1.588 |
| PaDEL | L3e | 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.732 |
| PaDEL | P1e | 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.847 |
| PaDEL | P2e | 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.105 |
| PaDEL | E1e | 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.522 |
| PaDEL | E2e | 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.416 |
| PaDEL | E3e | 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.272 |
| PaDEL | Te | T total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 15.132 |
| PaDEL | Ae | A total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 30.885 |
| PaDEL | Ve | V total size index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 60.907 |
| PaDEL | Ke | K global shape index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 0.77 |
| PaDEL | De | D total accessibility index / weighted by relative Sanderson electronegativities | PaDEL WHIM descriptor | 3D | 1.21 |
| PaDEL | L1p | 1st component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 11.178 |
| PaDEL | L2p | 2nd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 1.686 |
| PaDEL | L3p | 3rd component size directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.631 |
| PaDEL | P1p | 1st component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.828 |
| PaDEL | P2p | 2nd component shape directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.125 |
| PaDEL | E1p | 1st component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.398 |
| PaDEL | E2p | 2nd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.475 |
| PaDEL | E3p | 3rd component accessibility directional WHIM index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.204 |
| PaDEL | Tp | T total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 13.496 |
| PaDEL | Ap | A total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 26.967 |
| PaDEL | Vp | V total size index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 52.357 |
| PaDEL | Kp | K global shape index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 0.742 |
| PaDEL | Dp | D total accessibility index / weighted by relative polarizabilities | PaDEL WHIM descriptor | 3D | 1.076 |
| PaDEL | L1i | 1st component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 13.105 |
| PaDEL | L2i | 2nd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 1.614 |
| PaDEL | L3i | 3rd component size directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.767 |
| PaDEL | P1i | 1st component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.846 |
| PaDEL | P2i | 2nd component shape directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.104 |
| PaDEL | E1i | 1st component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.546 |
| PaDEL | E2i | 2nd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.431 |
| PaDEL | E3i | 3rd component accessibility directional WHIM index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.294 |
| PaDEL | Ti | T total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 15.486 |
| PaDEL | Ai | A total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 32.433 |
| PaDEL | Vi | V total size index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 64.131 |
| PaDEL | Ki | K global shape index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 0.769 |
| PaDEL | Di | D total accessibility index / weighted by relative first ionization potential | PaDEL WHIM descriptor | 3D | 1.271 |
| PaDEL | L1s | 1st component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 12.847 |
| PaDEL | L2s | 2nd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 1.583 |
| PaDEL | L3s | 3rd component size directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.736 |
| PaDEL | P1s | 1st component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.847 |
| PaDEL | P2s | 2nd component shape directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.104 |
| PaDEL | E1s | 1st component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.525 |
| PaDEL | E2s | 2nd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.414 |
| PaDEL | E3s | 3rd component accessibility directional WHIM index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.274 |
| PaDEL | Ts | T total size index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 15.166 |
| PaDEL | As | A total size index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 30.961 |
| PaDEL | Vs | V total size index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 61.099 |
| PaDEL | Ks | K global shape index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 0.771 |
| PaDEL | Ds | D total accessibility index / weighted by relative I-state | PaDEL WHIM descriptor | 3D | 1.213 |
DISCLAIMER
sCentInDB is a comprehensive resource providing detailed information on the essential oils and chemical profiles of Indian medicinal plants. The information included has been manually curated from published research articles and books, with rigorous attention to accuracy and completeness. While every effort has been made to ensure the completeness of the data, we disclaim responsibility for any inaccuracies or omissions present in the original publications from where we have compiled the information. Users are encouraged to critically assess the provided information and exercise discretion in its interpretation and application. This resource aims to support basic research in the field of essential oil chemistry. Please note that the content provided does not necessarily reflect the views or objectives of our employers or funders.