Amsonic acid
| Tool | Type | Descriptor | Description | Descriptor class | Result |
|---|---|---|---|---|---|
| PaDEL | 2D | 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 | 2 |
| PaDEL | 2D | ALogP | Ghose-Crippen LogKow | ALOGPDescriptor | -2.1149999999999998 |
| PaDEL | 2D | ALogp2 | Square of ALogP | ALOGPDescriptor | 4.473224999999999 |
| PaDEL | 2D | AMR | Molar refractivity | ALOGPDescriptor | 40.6016 |
| PaDEL | 2D | apol | Sum of the atomic polarizabilities (including implicit hydrogens) | APol Descriptor | 46.78710199999999 |
| PaDEL | 2D | naAromAtom | Number of aromatic atoms | Aromatic Atoms Count Descriptor | 12 |
| PaDEL | 2D | nAromBond | Number of aromatic bonds | Aromatic Bonds Count Descriptor | 12 |
| PaDEL | 2D | nAtom | Number of atoms | Atom Count Descriptor | 38 |
| PaDEL | 2D | nHeavyAtom | Number of heavy atoms (i.e. not hydrogen) | Atom Count Descriptor | 24 |
| PaDEL | 2D | nH | Number of hydrogen atoms | Atom Count Descriptor | 14 |
| PaDEL | 2D | nC | Number of carbon atoms | Atom Count Descriptor | 14 |
| PaDEL | 2D | nN | Number of nitrogen atoms | Atom Count Descriptor | 2 |
| PaDEL | 2D | nO | Number of oxygen atoms | Atom Count Descriptor | 6 |
| PaDEL | 2D | nS | Number of sulphur atoms | Atom Count Descriptor | 2 |
| PaDEL | 2D | nF | Number of fluorine atoms | Atom Count Descriptor | 0.0 |
| PaDEL | 2D | nCl | Number of chlorine atoms | Atom Count Descriptor | 0.0 |
| PaDEL | 2D | nBr | Number of bromine atoms | Atom Count Descriptor | 0.0 |
| PaDEL | 2D | nI | Number of iodine atoms | Atom Count Descriptor | 0.0 |
| PaDEL | 2D | nX | Number of halogen atoms (F, Cl, Br, I, At, Uus) | Atom Count Descriptor | 0.0 |
| PaDEL | 2D | ATS0m | Broto-Moreau autocorrelation - lag 0 / weighted by mass | Autocorrelation Descriptor | 6017.809894000008 |
| PaDEL | 2D | ATS1m | Broto-Moreau autocorrelation - lag 1 / weighted by mass | Autocorrelation Descriptor | 6533.737841 |
| PaDEL | 2D | ATS2m | Broto-Moreau autocorrelation - lag 2 / weighted by mass | Autocorrelation Descriptor | 7807.5959139999995 |
| PaDEL | 2D | ATS3m | Broto-Moreau autocorrelation - lag 3 / weighted by mass | Autocorrelation Descriptor | 8005.195934999999 |
| PaDEL | 2D | ATS4m | Broto-Moreau autocorrelation - lag 4 / weighted by mass | Autocorrelation Descriptor | 8330.374213999987 |
| PaDEL | 2D | ATS5m | Broto-Moreau autocorrelation - lag 5 / weighted by mass | Autocorrelation Descriptor | 6932.455086000006 |
| PaDEL | 2D | ATS6m | Broto-Moreau autocorrelation - lag 6 / weighted by mass | Autocorrelation Descriptor | 5141.9720660000075 |
| PaDEL | 2D | ATS7m | Broto-Moreau autocorrelation - lag 7 / weighted by mass | Autocorrelation Descriptor | 6688.698718000002 |
| PaDEL | 2D | ATS8m | Broto-Moreau autocorrelation - lag 8 / weighted by mass | Autocorrelation Descriptor | 7855.773588000005 |
| PaDEL | 2D | ATS0v | Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Autocorrelation Descriptor | 9342.936528286447 |
| PaDEL | 2D | ATS1v | Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation Descriptor | 11586.17364778374 |
| PaDEL | 2D | ATS2v | Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation Descriptor | 16662.315542347515 |
| PaDEL | 2D | ATS3v | Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation Descriptor | 18769.64182014683 |
| PaDEL | 2D | ATS4v | Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation Descriptor | 18354.770992239737 |
| PaDEL | 2D | ATS5v | Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation Descriptor | 15925.29762031348 |
| PaDEL | 2D | ATS6v | Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation Descriptor | 13334.638681218887 |
| PaDEL | 2D | ATS7v | Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation Descriptor | 13186.315655825989 |
| PaDEL | 2D | ATS8v | Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation Descriptor | 13123.283040851034 |
| PaDEL | 2D | ATS0e | Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 317.6269859999999 |
| PaDEL | 2D | ATS1e | Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 320.7170839999998 |
| PaDEL | 2D | ATS2e | Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 514.7241280000003 |
| PaDEL | 2D | ATS3e | Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 637.3302800000001 |
| PaDEL | 2D | ATS4e | Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 737.3541960000002 |
| PaDEL | 2D | ATS5e | Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 725.2350840000009 |
| PaDEL | 2D | ATS6e | Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 627.9181120000004 |
| PaDEL | 2D | ATS7e | Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 486.83991299999997 |
| PaDEL | 2D | ATS8e | Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 536.0709519999999 |
| PaDEL | 2D | ATS0p | Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Autocorrelation Descriptor | 68.36840466788594 |
| PaDEL | 2D | ATS1p | Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation Descriptor | 82.060079652 |
| PaDEL | 2D | ATS2p | Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation Descriptor | 115.8429754096979 |
| PaDEL | 2D | ATS3p | Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation Descriptor | 137.99210855854696 |
| PaDEL | 2D | ATS4p | Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation Descriptor | 134.80224409418798 |
| PaDEL | 2D | ATS5p | Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation Descriptor | 115.22364891988589 |
| PaDEL | 2D | ATS6p | Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation Descriptor | 98.34006168279201 |
| PaDEL | 2D | ATS7p | Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation Descriptor | 100.99738934303686 |
| PaDEL | 2D | ATS8p | Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation Descriptor | 92.76058753479194 |
| PaDEL | 2D | ATS0i | Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Autocorrelation Descriptor | 6113.815568434686 |
| PaDEL | 2D | ATS1i | Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation Descriptor | 5694.9578968197 |
| PaDEL | 2D | ATS2i | Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation Descriptor | 9150.372951492358 |
| PaDEL | 2D | ATS3i | Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation Descriptor | 12058.100537666402 |
| PaDEL | 2D | ATS4i | Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation Descriptor | 14312.055543875 |
| PaDEL | 2D | ATS5i | Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation Descriptor | 14163.044940668526 |
| PaDEL | 2D | ATS6i | Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation Descriptor | 12452.481703621002 |
| PaDEL | 2D | ATS7i | Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation Descriptor | 9592.926138660998 |
| PaDEL | 2D | ATS8i | Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation Descriptor | 9991.91587360981 |
| PaDEL | 2D | ATS0s | Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Autocorrelation Descriptor | 362.8767146776406 |
| PaDEL | 2D | ATS1s | Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Autocorrelation Descriptor | 122.26543209876542 |
| PaDEL | 2D | ATS2s | Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Autocorrelation Descriptor | 466.58024691358037 |
| PaDEL | 2D | ATS3s | Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Autocorrelation Descriptor | 336.3209876543211 |
| PaDEL | 2D | ATS4s | Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Autocorrelation Descriptor | 402.03703703703724 |
| PaDEL | 2D | ATS5s | Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Autocorrelation Descriptor | 507.7839506172841 |
| PaDEL | 2D | ATS6s | Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Autocorrelation Descriptor | 337.26543209876536 |
| PaDEL | 2D | ATS7s | Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Autocorrelation Descriptor | 246.56798696844993 |
| PaDEL | 2D | ATS8s | Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Autocorrelation Descriptor | 299.33950617283955 |
| PaDEL | 2D | AATS0m | Average Broto-Moreau autocorrelation - lag 0 / weighted by mass | Autocorrelation Descriptor | 158.3634182631581 |
| PaDEL | 2D | AATS1m | Average Broto-Moreau autocorrelation - lag 1 / weighted by mass | Autocorrelation Descriptor | 167.5317395128205 |
| PaDEL | 2D | AATS2m | Average Broto-Moreau autocorrelation - lag 2 / weighted by mass | Autocorrelation Descriptor | 125.9289663548387 |
| PaDEL | 2D | AATS3m | Average Broto-Moreau autocorrelation - lag 3 / weighted by mass | Autocorrelation Descriptor | 100.06494918749999 |
| PaDEL | 2D | AATS4m | Average Broto-Moreau autocorrelation - lag 4 / weighted by mass | Autocorrelation Descriptor | 90.54754580434768 |
| PaDEL | 2D | AATS5m | Average Broto-Moreau autocorrelation - lag 5 / weighted by mass | Autocorrelation Descriptor | 78.77789870454552 |
| PaDEL | 2D | AATS6m | Average Broto-Moreau autocorrelation - lag 6 / weighted by mass | Autocorrelation Descriptor | 67.65752718421062 |
| PaDEL | 2D | AATS7m | Average Broto-Moreau autocorrelation - lag 7 / weighted by mass | Autocorrelation Descriptor | 107.88223738709681 |
| PaDEL | 2D | AATS8m | Average Broto-Moreau autocorrelation - lag 8 / weighted by mass | Autocorrelation Descriptor | 122.74646231250007 |
| PaDEL | 2D | AATS0v | Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Autocorrelation Descriptor | 245.8667507443802 |
| PaDEL | 2D | AATS1v | Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation Descriptor | 297.0813755841985 |
| PaDEL | 2D | AATS2v | Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation Descriptor | 268.7470248765728 |
| PaDEL | 2D | AATS3v | Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation Descriptor | 234.62052275183538 |
| PaDEL | 2D | AATS4v | Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation Descriptor | 199.50838035043193 |
| PaDEL | 2D | AATS5v | Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation Descriptor | 180.9692911399259 |
| PaDEL | 2D | AATS6v | Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation Descriptor | 175.45577212130115 |
| PaDEL | 2D | AATS7v | Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation Descriptor | 212.68251057783854 |
| PaDEL | 2D | AATS8v | Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation Descriptor | 205.0512975132974 |
| PaDEL | 2D | AATS0e | Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.358604894736839 |
| PaDEL | 2D | AATS1e | Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.223514974358968 |
| PaDEL | 2D | AATS2e | Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.302002064516135 |
| PaDEL | 2D | AATS3e | Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 7.9666285000000014 |
| PaDEL | 2D | AATS4e | Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.014719521739133 |
| PaDEL | 2D | AATS5e | Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.241307772727284 |
| PaDEL | 2D | AATS6e | Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.262080421052637 |
| PaDEL | 2D | AATS7e | Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 7.852256661290322 |
| PaDEL | 2D | AATS8e | Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 8.376108624999999 |
| PaDEL | 2D | AATS0p | Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Autocorrelation Descriptor | 1.7991685438917353 |
| PaDEL | 2D | AATS1p | Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation Descriptor | 2.1041046064615383 |
| PaDEL | 2D | AATS2p | Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation Descriptor | 1.8684350872531919 |
| PaDEL | 2D | AATS3p | Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation Descriptor | 1.724901356981837 |
| PaDEL | 2D | AATS4p | Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation Descriptor | 1.465241783632478 |
| PaDEL | 2D | AATS5p | Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation Descriptor | 1.309359646816885 |
| PaDEL | 2D | AATS6p | Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation Descriptor | 1.293948180036737 |
| PaDEL | 2D | AATS7p | Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation Descriptor | 1.6289901506941429 |
| PaDEL | 2D | AATS8p | Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation Descriptor | 1.449384180231124 |
| PaDEL | 2D | AATS0i | Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Autocorrelation Descriptor | 160.88988337986015 |
| PaDEL | 2D | AATS1i | Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation Descriptor | 146.0245614569154 |
| PaDEL | 2D | AATS2i | Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation Descriptor | 147.58666050794125 |
| PaDEL | 2D | AATS3i | Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation Descriptor | 150.72625672083 |
| PaDEL | 2D | AATS4i | Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation Descriptor | 155.56582112907608 |
| PaDEL | 2D | AATS5i | Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation Descriptor | 160.9436925075969 |
| PaDEL | 2D | AATS6i | Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation Descriptor | 163.8484434686974 |
| PaDEL | 2D | AATS7i | Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation Descriptor | 154.72461513969353 |
| PaDEL | 2D | AATS8i | Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation Descriptor | 156.1236855251533 |
| PaDEL | 2D | AATS0s | Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Autocorrelation Descriptor | 9.549387228358963 |
| PaDEL | 2D | AATS1s | Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Autocorrelation Descriptor | 3.1350110794555235 |
| PaDEL | 2D | AATS2s | Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Autocorrelation Descriptor | 7.525487853444845 |
| PaDEL | 2D | AATS3s | Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Autocorrelation Descriptor | 4.204012345679013 |
| PaDEL | 2D | AATS4s | Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Autocorrelation Descriptor | 4.369967793880839 |
| PaDEL | 2D | AATS5s | Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Autocorrelation Descriptor | 5.770272166105501 |
| PaDEL | 2D | AATS6s | Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Autocorrelation Descriptor | 4.4377030539311235 |
| PaDEL | 2D | AATS7s | Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Autocorrelation Descriptor | 3.9769030156201604 |
| PaDEL | 2D | AATS8s | Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Autocorrelation Descriptor | 4.677179783950618 |
| PaDEL | 2D | ATSC0c | Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Autocorrelation Descriptor | 0.9116210919209605 |
| PaDEL | 2D | ATSC1c | Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Autocorrelation Descriptor | -0.613047714463498 |
| PaDEL | 2D | ATSC2c | Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Autocorrelation Descriptor | 0.30880929031643256 |
| PaDEL | 2D | ATSC3c | Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Autocorrelation Descriptor | -0.2882660702389206 |
| PaDEL | 2D | ATSC4c | Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Autocorrelation Descriptor | -0.07126054007011161 |
| PaDEL | 2D | ATSC5c | Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Autocorrelation Descriptor | 0.7199821724674306 |
| PaDEL | 2D | ATSC6c | Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Autocorrelation Descriptor | -0.5706373888419418 |
| PaDEL | 2D | ATSC7c | Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Autocorrelation Descriptor | 0.06208104518269982 |
| PaDEL | 2D | ATSC8c | Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Autocorrelation Descriptor | -0.32697539346562726 |
| PaDEL | 2D | ATSC0m | Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Autocorrelation Descriptor | 2407.501598315789 |
| PaDEL | 2D | ATSC1m | Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Autocorrelation Descriptor | 617.6997057285332 |
| PaDEL | 2D | ATSC2m | Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Autocorrelation Descriptor | 19.37052506371313 |
| PaDEL | 2D | ATSC3m | Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Autocorrelation Descriptor | -533.4887388227144 |
| PaDEL | 2D | ATSC4m | Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Autocorrelation Descriptor | -181.42252308033267 |
| PaDEL | 2D | ATSC5m | Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Autocorrelation Descriptor | -1080.4291412576192 |
| PaDEL | 2D | ATSC6m | Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Autocorrelation Descriptor | -847.7862745263169 |
| PaDEL | 2D | ATSC7m | Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Autocorrelation Descriptor | 1102.3291981163438 |
| PaDEL | 2D | ATSC8m | Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Autocorrelation Descriptor | 313.98127967867157 |
| PaDEL | 2D | ATSC0v | Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Autocorrelation Descriptor | 1825.2289763250863 |
| PaDEL | 2D | ATSC1v | Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation Descriptor | 326.146676611592 |
| PaDEL | 2D | ATSC2v | Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation Descriptor | -36.42016513813124 |
| PaDEL | 2D | ATSC3v | Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation Descriptor | -560.9357003934754 |
| PaDEL | 2D | ATSC4v | Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation Descriptor | -493.8914281894274 |
| PaDEL | 2D | ATSC5v | Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation Descriptor | -341.51229763875244 |
| PaDEL | 2D | ATSC6v | Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation Descriptor | 137.24679572683283 |
| PaDEL | 2D | ATSC7v | Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation Descriptor | 526.8513623050119 |
| PaDEL | 2D | ATSC8v | Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation Descriptor | -368.4395263765773 |
| PaDEL | 2D | ATSC0e | Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 5.209992210526312 |
| PaDEL | 2D | ATSC1e | Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.017320362880885953 |
| PaDEL | 2D | ATSC2e | Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 3.973693761772852 |
| PaDEL | 2D | ATSC3e | Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -1.194385916897507 |
| PaDEL | 2D | ATSC4e | Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -1.2346599833795024 |
| PaDEL | 2D | ATSC5e | Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.5576961717451534 |
| PaDEL | 2D | ATSC6e | Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -4.898482736842105 |
| PaDEL | 2D | ATSC7e | Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.2150738144044321 |
| PaDEL | 2D | ATSC8e | Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -1.0340380387811647 |
| PaDEL | 2D | ATSC0p | Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Autocorrelation Descriptor | 13.823220022664843 |
| PaDEL | 2D | ATSC1p | Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation Descriptor | -0.5667203501783797 |
| PaDEL | 2D | ATSC2p | Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation Descriptor | 0.5976380441894791 |
| PaDEL | 2D | ATSC3p | Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation Descriptor | -1.7017505894809726 |
| PaDEL | 2D | ATSC4p | Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation Descriptor | -5.237221374230463 |
| PaDEL | 2D | ATSC5p | Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation Descriptor | -4.541774378339224 |
| PaDEL | 2D | ATSC6p | Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation Descriptor | 7.229593373209773 |
| PaDEL | 2D | ATSC7p | Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation Descriptor | 3.007487372752366 |
| PaDEL | 2D | ATSC8p | Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation Descriptor | -8.584739412914045 |
| PaDEL | 2D | ATSC0i | Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Autocorrelation Descriptor | 62.805132749367985 |
| PaDEL | 2D | ATSC1i | Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation Descriptor | 13.894807806020605 |
| PaDEL | 2D | ATSC2i | Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation Descriptor | 3.81577353325748 |
| PaDEL | 2D | ATSC3i | Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation Descriptor | -10.647954263415468 |
| PaDEL | 2D | ATSC4i | Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation Descriptor | -37.85453385263619 |
| PaDEL | 2D | ATSC5i | Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation Descriptor | -7.217940980495889 |
| PaDEL | 2D | ATSC6i | Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation Descriptor | 32.09915955071418 |
| PaDEL | 2D | ATSC7i | Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation Descriptor | -1.5025452947571993 |
| PaDEL | 2D | ATSC8i | Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation Descriptor | -45.9748117629121 |
| PaDEL | 2D | ATSC0s | Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Autocorrelation Descriptor | 156.0742365172191 |
| PaDEL | 2D | ATSC1s | Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Autocorrelation Descriptor | -63.456167187244695 |
| PaDEL | 2D | ATSC2s | Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Autocorrelation Descriptor | 124.48861663037822 |
| PaDEL | 2D | ATSC3s | Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Autocorrelation Descriptor | -24.410673369583787 |
| PaDEL | 2D | ATSC4s | Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Autocorrelation Descriptor | -27.095214956928768 |
| PaDEL | 2D | ATSC5s | Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Autocorrelation Descriptor | 21.112711318582342 |
| PaDEL | 2D | ATSC6s | Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Autocorrelation Descriptor | -133.9694606887589 |
| PaDEL | 2D | ATSC7s | Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Autocorrelation Descriptor | 14.94093505504069 |
| PaDEL | 2D | ATSC8s | Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Autocorrelation Descriptor | -67.50848599189118 |
| PaDEL | 2D | AATSC0c | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges | Autocorrelation Descriptor | 0.02399002873476212 |
| PaDEL | 2D | AATSC1c | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges | Autocorrelation Descriptor | -0.015719172165730717 |
| PaDEL | 2D | AATSC2c | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges | Autocorrelation Descriptor | 0.004980795005103751 |
| PaDEL | 2D | AATSC3c | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges | Autocorrelation Descriptor | -0.0036033258779865074 |
| PaDEL | 2D | AATSC4c | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges | Autocorrelation Descriptor | -7.745710877186045E-4 |
| PaDEL | 2D | AATSC5c | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges | Autocorrelation Descriptor | 0.008181615596220802 |
| PaDEL | 2D | AATSC6c | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges | Autocorrelation Descriptor | -0.007508386695288708 |
| PaDEL | 2D | AATSC7c | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges | Autocorrelation Descriptor | 0.0010013071803661262 |
| PaDEL | 2D | AATSC8c | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges | Autocorrelation Descriptor | -0.005108990522900426 |
| PaDEL | 2D | AATSC0m | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass | Autocorrelation Descriptor | 63.355305218836556 |
| PaDEL | 2D | AATSC1m | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass | Autocorrelation Descriptor | 15.838453993039312 |
| PaDEL | 2D | AATSC2m | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass | Autocorrelation Descriptor | 0.3124278236082763 |
| PaDEL | 2D | AATSC3m | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass | Autocorrelation Descriptor | -6.668609235283929 |
| PaDEL | 2D | AATSC4m | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass | Autocorrelation Descriptor | -1.971983946525355 |
| PaDEL | 2D | AATSC5m | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass | Autocorrelation Descriptor | -12.277603877927492 |
| PaDEL | 2D | AATSC6m | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass | Autocorrelation Descriptor | -11.155082559556801 |
| PaDEL | 2D | AATSC7m | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass | Autocorrelation Descriptor | 17.7795031954249 |
| PaDEL | 2D | AATSC8m | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass | Autocorrelation Descriptor | 4.905957494979243 |
| PaDEL | 2D | AATSC0v | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes | Autocorrelation Descriptor | 48.03234148223911 |
| PaDEL | 2D | AATSC1v | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation Descriptor | 8.362735297733128 |
| PaDEL | 2D | AATSC2v | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation Descriptor | -0.5874220183569555 |
| PaDEL | 2D | AATSC3v | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation Descriptor | -7.0116962549184425 |
| PaDEL | 2D | AATSC4v | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation Descriptor | -5.368385089015516 |
| PaDEL | 2D | AATSC5v | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation Descriptor | -3.8808215640767325 |
| PaDEL | 2D | AATSC6v | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation Descriptor | 1.8058788911425372 |
| PaDEL | 2D | AATSC7v | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation Descriptor | 8.497602617822773 |
| PaDEL | 2D | AATSC8v | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation Descriptor | -5.75686759963402 |
| PaDEL | 2D | AATSC0e | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.13710505817174504 |
| PaDEL | 2D | AATSC1e | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 4.4411186874066547E-4 |
| PaDEL | 2D | AATSC2e | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.06409183486730406 |
| PaDEL | 2D | AATSC3e | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.014929823961218839 |
| PaDEL | 2D | AATSC4e | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.013420217210646766 |
| PaDEL | 2D | AATSC5e | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.006337456497104016 |
| PaDEL | 2D | AATSC6e | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.06445372022160664 |
| PaDEL | 2D | AATSC7e | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.003468932490394066 |
| PaDEL | 2D | AATSC8e | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.0161568443559557 |
| PaDEL | 2D | AATSC0p | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities | Autocorrelation Descriptor | 0.3637689479648643 |
| PaDEL | 2D | AATSC1p | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation Descriptor | -0.014531291030214865 |
| PaDEL | 2D | AATSC2p | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation Descriptor | 0.009639323293378695 |
| PaDEL | 2D | AATSC3p | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation Descriptor | -0.021271882368512157 |
| PaDEL | 2D | AATSC4p | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation Descriptor | -0.056926319285113734 |
| PaDEL | 2D | AATSC5p | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation Descriptor | -0.05161107248112755 |
| PaDEL | 2D | AATSC6p | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation Descriptor | 0.09512622859486543 |
| PaDEL | 2D | AATSC7p | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation Descriptor | 0.04850786085084462 |
| PaDEL | 2D | AATSC8p | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation Descriptor | -0.13413655332678195 |
| PaDEL | 2D | AATSC0i | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential | Autocorrelation Descriptor | 1.6527666512991575 |
| PaDEL | 2D | AATSC1i | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation Descriptor | 0.35627712323129757 |
| PaDEL | 2D | AATSC2i | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation Descriptor | 0.06154473440737871 |
| PaDEL | 2D | AATSC3i | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation Descriptor | -0.13309942829269333 |
| PaDEL | 2D | AATSC4i | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation Descriptor | -0.41146232448517595 |
| PaDEL | 2D | AATSC5i | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation Descriptor | -0.0820220565965442 |
| PaDEL | 2D | AATSC6i | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation Descriptor | 0.42235736250939704 |
| PaDEL | 2D | AATSC7i | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation Descriptor | -0.024234601528341924 |
| PaDEL | 2D | AATSC8i | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation Descriptor | -0.7183564337955015 |
| PaDEL | 2D | AATSC0s | Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state | Autocorrelation Descriptor | 4.1072167504531345 |
| PaDEL | 2D | AATSC1s | Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state | Autocorrelation Descriptor | -1.6270812099293512 |
| PaDEL | 2D | AATSC2s | Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state | Autocorrelation Descriptor | 2.007880913393197 |
| PaDEL | 2D | AATSC3s | Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state | Autocorrelation Descriptor | -0.30513341711979736 |
| PaDEL | 2D | AATSC4s | Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state | Autocorrelation Descriptor | -0.29451320605357356 |
| PaDEL | 2D | AATSC5s | Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state | Autocorrelation Descriptor | 0.23991717407479934 |
| PaDEL | 2D | AATSC6s | Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state | Autocorrelation Descriptor | -1.762756061694196 |
| PaDEL | 2D | AATSC7s | Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state | Autocorrelation Descriptor | 0.24098282346839822 |
| PaDEL | 2D | AATSC8s | Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state | Autocorrelation Descriptor | -1.0548200936232996 |
| PaDEL | 2D | MATS1c | Moran autocorrelation - lag 1 / weighted by charges | Autocorrelation Descriptor | -0.6552377381254765 |
| PaDEL | 2D | MATS2c | Moran autocorrelation - lag 2 / weighted by charges | Autocorrelation Descriptor | 0.2076193847107178 |
| PaDEL | 2D | MATS3c | Moran autocorrelation - lag 3 / weighted by charges | Autocorrelation Descriptor | -0.1502009821591086 |
| PaDEL | 2D | MATS4c | Moran autocorrelation - lag 4 / weighted by charges | Autocorrelation Descriptor | -0.03228720966875011 |
| PaDEL | 2D | MATS5c | Moran autocorrelation - lag 5 / weighted by charges | Autocorrelation Descriptor | 0.34104234249479853 |
| PaDEL | 2D | MATS6c | Moran autocorrelation - lag 6 / weighted by charges | Autocorrelation Descriptor | -0.3129794790286715 |
| PaDEL | 2D | MATS7c | Moran autocorrelation - lag 7 / weighted by charges | Autocorrelation Descriptor | 0.04173847357319787 |
| PaDEL | 2D | MATS8c | Moran autocorrelation - lag 8 / weighted by charges | Autocorrelation Descriptor | -0.21296308476268633 |
| PaDEL | 2D | MATS1m | Moran autocorrelation - lag 1 / weighted by mass | Autocorrelation Descriptor | 0.24999412343341193 |
| PaDEL | 2D | MATS2m | Moran autocorrelation - lag 2 / weighted by mass | Autocorrelation Descriptor | 0.004931360089405527 |
| PaDEL | 2D | MATS3m | Moran autocorrelation - lag 3 / weighted by mass | Autocorrelation Descriptor | -0.10525731368903964 |
| PaDEL | 2D | MATS4m | Moran autocorrelation - lag 4 / weighted by mass | Autocorrelation Descriptor | -0.031125790329853107 |
| PaDEL | 2D | MATS5m | Moran autocorrelation - lag 5 / weighted by mass | Autocorrelation Descriptor | -0.19378967294876454 |
| PaDEL | 2D | MATS6m | Moran autocorrelation - lag 6 / weighted by mass | Autocorrelation Descriptor | -0.17607179889712243 |
| PaDEL | 2D | MATS7m | Moran autocorrelation - lag 7 / weighted by mass | Autocorrelation Descriptor | 0.2806316398289368 |
| PaDEL | 2D | MATS8m | Moran autocorrelation - lag 8 / weighted by mass | Autocorrelation Descriptor | 0.07743562244761505 |
| PaDEL | 2D | MATS1v | Moran autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.1741063425114391 |
| PaDEL | 2D | MATS2v | Moran autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation Descriptor | -0.012229718565233097 |
| PaDEL | 2D | MATS3v | Moran autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation Descriptor | -0.1459786476891024 |
| PaDEL | 2D | MATS4v | Moran autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation Descriptor | -0.11176605019350515 |
| PaDEL | 2D | MATS5v | Moran autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation Descriptor | -0.08079601044458225 |
| PaDEL | 2D | MATS6v | Moran autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.037597144661587985 |
| PaDEL | 2D | MATS7v | Moran autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.1769141864750634 |
| PaDEL | 2D | MATS8v | Moran autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation Descriptor | -0.11985398633466024 |
| PaDEL | 2D | MATS1e | Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.003239208492106451 |
| PaDEL | 2D | MATS2e | Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.46746513747887586 |
| PaDEL | 2D | MATS3e | Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.10889331261956034 |
| PaDEL | 2D | MATS4e | Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.09788272868704737 |
| PaDEL | 2D | MATS5e | Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.04622336025827277 |
| PaDEL | 2D | MATS6e | Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.4701046123394551 |
| PaDEL | 2D | MATS7e | Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.025301272882643746 |
| PaDEL | 2D | MATS8e | Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | -0.11784280296731856 |
| PaDEL | 2D | MATS1p | Moran autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation Descriptor | -0.03994648556868689 |
| PaDEL | 2D | MATS2p | Moran autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation Descriptor | 0.026498477528955375 |
| PaDEL | 2D | MATS3p | Moran autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation Descriptor | -0.058476355630461246 |
| PaDEL | 2D | MATS4p | Moran autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation Descriptor | -0.1564903205828666 |
| PaDEL | 2D | MATS5p | Moran autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation Descriptor | -0.1418787193625789 |
| PaDEL | 2D | MATS6p | Moran autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation Descriptor | 0.26150178328045054 |
| PaDEL | 2D | MATS7p | Moran autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation Descriptor | 0.13334799773929548 |
| PaDEL | 2D | MATS8p | Moran autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation Descriptor | -0.3687410761067432 |
| PaDEL | 2D | MATS1i | Moran autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation Descriptor | 0.21556408035656205 |
| PaDEL | 2D | MATS2i | Moran autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation Descriptor | 0.03723740091137576 |
| PaDEL | 2D | MATS3i | Moran autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation Descriptor | -0.08053128866562652 |
| PaDEL | 2D | MATS4i | Moran autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation Descriptor | -0.24895367059938311 |
| PaDEL | 2D | MATS5i | Moran autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation Descriptor | -0.04962712463496934 |
| PaDEL | 2D | MATS6i | Moran autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation Descriptor | 0.25554567075600354 |
| PaDEL | 2D | MATS7i | Moran autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation Descriptor | -0.014663050896684243 |
| PaDEL | 2D | MATS8i | Moran autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation Descriptor | -0.4346387514721678 |
| PaDEL | 2D | MATS1s | Moran autocorrelation - lag 1 / weighted by I-state | Autocorrelation Descriptor | -0.39615177595627044 |
| PaDEL | 2D | MATS2s | Moran autocorrelation - lag 2 / weighted by I-state | Autocorrelation Descriptor | 0.4888665574252138 |
| PaDEL | 2D | MATS3s | Moran autocorrelation - lag 3 / weighted by I-state | Autocorrelation Descriptor | -0.07429201711502882 |
| PaDEL | 2D | MATS4s | Moran autocorrelation - lag 4 / weighted by I-state | Autocorrelation Descriptor | -0.07170627311574948 |
| PaDEL | 2D | MATS5s | Moran autocorrelation - lag 5 / weighted by I-state | Autocorrelation Descriptor | 0.05841356535379589 |
| PaDEL | 2D | MATS6s | Moran autocorrelation - lag 6 / weighted by I-state | Autocorrelation Descriptor | -0.4291850585922249 |
| PaDEL | 2D | MATS7s | Moran autocorrelation - lag 7 / weighted by I-state | Autocorrelation Descriptor | 0.0586730231468333 |
| PaDEL | 2D | MATS8s | Moran autocorrelation - lag 8 / weighted by I-state | Autocorrelation Descriptor | -0.2568211413500213 |
| PaDEL | 2D | GATS1c | Geary autocorrelation - lag 1 / weighted by charges | Autocorrelation Descriptor | 1.7055597621812968 |
| PaDEL | 2D | GATS2c | Geary autocorrelation - lag 2 / weighted by charges | Autocorrelation Descriptor | 0.5882371224497908 |
| PaDEL | 2D | GATS3c | Geary autocorrelation - lag 3 / weighted by charges | Autocorrelation Descriptor | 0.9185437395027721 |
| PaDEL | 2D | GATS4c | Geary autocorrelation - lag 4 / weighted by charges | Autocorrelation Descriptor | 0.806059918034469 |
| PaDEL | 2D | GATS5c | Geary autocorrelation - lag 5 / weighted by charges | Autocorrelation Descriptor | 0.6088656377437681 |
| PaDEL | 2D | GATS6c | Geary autocorrelation - lag 6 / weighted by charges | Autocorrelation Descriptor | 1.2614156531875726 |
| PaDEL | 2D | GATS7c | Geary autocorrelation - lag 7 / weighted by charges | Autocorrelation Descriptor | 0.834965880959012 |
| PaDEL | 2D | GATS8c | Geary autocorrelation - lag 8 / weighted by charges | Autocorrelation Descriptor | 1.1791012705657926 |
| PaDEL | 2D | GATS1m | Geary autocorrelation - lag 1 / weighted by mass | Autocorrelation Descriptor | 0.8774918781068155 |
| PaDEL | 2D | GATS2m | Geary autocorrelation - lag 2 / weighted by mass | Autocorrelation Descriptor | 0.7521932916689803 |
| PaDEL | 2D | GATS3m | Geary autocorrelation - lag 3 / weighted by mass | Autocorrelation Descriptor | 0.9368918430845173 |
| PaDEL | 2D | GATS4m | Geary autocorrelation - lag 4 / weighted by mass | Autocorrelation Descriptor | 0.9999015286127013 |
| PaDEL | 2D | GATS5m | Geary autocorrelation - lag 5 / weighted by mass | Autocorrelation Descriptor | 1.2312872423074017 |
| PaDEL | 2D | GATS6m | Geary autocorrelation - lag 6 / weighted by mass | Autocorrelation Descriptor | 1.007034360597487 |
| PaDEL | 2D | GATS7m | Geary autocorrelation - lag 7 / weighted by mass | Autocorrelation Descriptor | 0.7749082271531883 |
| PaDEL | 2D | GATS8m | Geary autocorrelation - lag 8 / weighted by mass | Autocorrelation Descriptor | 1.1938207748275833 |
| PaDEL | 2D | GATS1v | Geary autocorrelation - lag 1 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.7837673011104999 |
| PaDEL | 2D | GATS2v | Geary autocorrelation - lag 2 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.911999093009146 |
| PaDEL | 2D | GATS3v | Geary autocorrelation - lag 3 / weighted by van der Waals volumes | Autocorrelation Descriptor | 1.1151741773968948 |
| PaDEL | 2D | GATS4v | Geary autocorrelation - lag 4 / weighted by van der Waals volumes | Autocorrelation Descriptor | 1.1251164570547814 |
| PaDEL | 2D | GATS5v | Geary autocorrelation - lag 5 / weighted by van der Waals volumes | Autocorrelation Descriptor | 1.0706143681637972 |
| PaDEL | 2D | GATS6v | Geary autocorrelation - lag 6 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.9032091558172693 |
| PaDEL | 2D | GATS7v | Geary autocorrelation - lag 7 / weighted by van der Waals volumes | Autocorrelation Descriptor | 0.8969177595766735 |
| PaDEL | 2D | GATS8v | Geary autocorrelation - lag 8 / weighted by van der Waals volumes | Autocorrelation Descriptor | 1.121869121729617 |
| PaDEL | 2D | GATS1e | Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.6646804366500324 |
| PaDEL | 2D | GATS2e | Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.3819162387636757 |
| PaDEL | 2D | GATS3e | Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.7946148924437231 |
| PaDEL | 2D | GATS4e | Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.9385049519366725 |
| PaDEL | 2D | GATS5e | Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 1.0804042784607866 |
| PaDEL | 2D | GATS6e | Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 1.6105543980407209 |
| PaDEL | 2D | GATS7e | Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 0.6810341152363131 |
| PaDEL | 2D | GATS8e | Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities | Autocorrelation Descriptor | 1.1888271792875298 |
| PaDEL | 2D | GATS1p | Geary autocorrelation - lag 1 / weighted by polarizabilities | Autocorrelation Descriptor | 1.335714770474485 |
| PaDEL | 2D | GATS2p | Geary autocorrelation - lag 2 / weighted by polarizabilities | Autocorrelation Descriptor | 0.9060621137667871 |
| PaDEL | 2D | GATS3p | Geary autocorrelation - lag 3 / weighted by polarizabilities | Autocorrelation Descriptor | 1.0105887480701607 |
| PaDEL | 2D | GATS4p | Geary autocorrelation - lag 4 / weighted by polarizabilities | Autocorrelation Descriptor | 1.1547803154584768 |
| PaDEL | 2D | GATS5p | Geary autocorrelation - lag 5 / weighted by polarizabilities | Autocorrelation Descriptor | 1.148344974691868 |
| PaDEL | 2D | GATS6p | Geary autocorrelation - lag 6 / weighted by polarizabilities | Autocorrelation Descriptor | 0.5375674891048345 |
| PaDEL | 2D | GATS7p | Geary autocorrelation - lag 7 / weighted by polarizabilities | Autocorrelation Descriptor | 0.9542685102320179 |
| PaDEL | 2D | GATS8p | Geary autocorrelation - lag 8 / weighted by polarizabilities | Autocorrelation Descriptor | 1.6300475072415703 |
| PaDEL | 2D | GATS1i | Geary autocorrelation - lag 1 / weighted by first ionization potential | Autocorrelation Descriptor | 1.0119592270889035 |
| PaDEL | 2D | GATS2i | Geary autocorrelation - lag 2 / weighted by first ionization potential | Autocorrelation Descriptor | 0.9966655036618067 |
| PaDEL | 2D | GATS3i | Geary autocorrelation - lag 3 / weighted by first ionization potential | Autocorrelation Descriptor | 1.1153868484180598 |
| PaDEL | 2D | GATS4i | Geary autocorrelation - lag 4 / weighted by first ionization potential | Autocorrelation Descriptor | 1.2110004389069153 |
| PaDEL | 2D | GATS5i | Geary autocorrelation - lag 5 / weighted by first ionization potential | Autocorrelation Descriptor | 1.0007592419373792 |
| PaDEL | 2D | GATS6i | Geary autocorrelation - lag 6 / weighted by first ionization potential | Autocorrelation Descriptor | 0.6199249330213658 |
| PaDEL | 2D | GATS7i | Geary autocorrelation - lag 7 / weighted by first ionization potential | Autocorrelation Descriptor | 1.0096616710158168 |
| PaDEL | 2D | GATS8i | Geary autocorrelation - lag 8 / weighted by first ionization potential | Autocorrelation Descriptor | 1.4509264034252358 |
| PaDEL | 2D | GATS1s | Geary autocorrelation - lag 1 / weighted by I-state | Autocorrelation Descriptor | 1.0707794902194727 |
| PaDEL | 2D | GATS2s | Geary autocorrelation - lag 2 / weighted by I-state | Autocorrelation Descriptor | 0.3728546507321139 |
| PaDEL | 2D | GATS3s | Geary autocorrelation - lag 3 / weighted by I-state | Autocorrelation Descriptor | 0.7714188970869774 |
| PaDEL | 2D | GATS4s | Geary autocorrelation - lag 4 / weighted by I-state | Autocorrelation Descriptor | 0.908581715933211 |
| PaDEL | 2D | GATS5s | Geary autocorrelation - lag 5 / weighted by I-state | Autocorrelation Descriptor | 0.9813933248947014 |
| PaDEL | 2D | GATS6s | Geary autocorrelation - lag 6 / weighted by I-state | Autocorrelation Descriptor | 1.5511582764329963 |
| PaDEL | 2D | GATS7s | Geary autocorrelation - lag 7 / weighted by I-state | Autocorrelation Descriptor | 0.6486063374352649 |
| PaDEL | 2D | GATS8s | Geary autocorrelation - lag 8 / weighted by I-state | Autocorrelation Descriptor | 1.3687372560782245 |
| PaDEL | 2D | SpAbs_DzZ | Graph energy from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 147.32717661895222 |
| PaDEL | 2D | SpMax_DzZ | Leading eigenvalue from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 74.25142850832555 |
| PaDEL | 2D | SpDiam_DzZ | Spectral diameter from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 115.6663739510485 |
| PaDEL | 2D | SpAD_DzZ | Spectral absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 149.60396233323786 |
| PaDEL | 2D | SpMAD_DzZ | Spectral mean absolute deviation from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 6.23349843055158 |
| PaDEL | 2D | EE_DzZ | Estrada-like index from Barysz matrix / weighted by atomic number (ln(1+x)) | Barysz Matrix Descriptor | 74.25142850832555 |
| PaDEL | 2D | SM1_DzZ | Spectral moment of order 1 from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 3.0357142857142208 |
| PaDEL | 2D | VE1_DzZ | Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 4.440892098500626E-16 |
| PaDEL | 2D | VE2_DzZ | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 1.850371707708594E-17 |
| PaDEL | 2D | VE3_DzZ | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | -84.84121490053732 |
| PaDEL | 2D | VR1_DzZ | Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 175.25337332227758 |
| PaDEL | 2D | VR2_DzZ | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 7.302223888428233 |
| PaDEL | 2D | VR3_DzZ | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number | Barysz Matrix Descriptor | 12.398958658460897 |
| PaDEL | 2D | SpAbs_Dzm | Graph energy from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 147.3261898167603 |
| PaDEL | 2D | SpMax_Dzm | Leading eigenvalue from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 74.24841723225913 |
| PaDEL | 2D | SpDiam_Dzm | Spectral diameter from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 115.66264525483453 |
| PaDEL | 2D | SpAD_Dzm | Spectral absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 149.599673244077 |
| PaDEL | 2D | SpMAD_Dzm | Spectral mean absolute deviation from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 6.233319718503208 |
| PaDEL | 2D | EE_Dzm | Estrada-like index from Barysz matrix / weighted by mass (ln(1+x)) | Barysz Matrix Descriptor | 74.24841723225913 |
| PaDEL | 2D | SM1_Dzm | Spectral moment of order 1 from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 3.0313112364222548 |
| PaDEL | 2D | VE1_Dzm | Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 6.661338147750939E-16 |
| PaDEL | 2D | VE2_Dzm | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 2.7755575615628914E-17 |
| PaDEL | 2D | VE3_Dzm | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | -83.86809864107772 |
| PaDEL | 2D | VR1_Dzm | Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 175.25257017800737 |
| PaDEL | 2D | VR2_Dzm | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 7.302190424083641 |
| PaDEL | 2D | VR3_Dzm | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass | Barysz Matrix Descriptor | 12.398947659810036 |
| PaDEL | 2D | SpAbs_Dzv | Graph energy from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 182.65676911308344 |
| PaDEL | 2D | SpMax_Dzv | Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 89.96965536929571 |
| PaDEL | 2D | SpDiam_Dzv | Spectral diameter from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 133.66261686312072 |
| PaDEL | 2D | SpAD_Dzv | Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 181.07158506129645 |
| PaDEL | 2D | SpMAD_Dzv | Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 7.544649377554018 |
| PaDEL | 2D | EE_Dzv | Estrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x)) | Barysz Matrix Descriptor | 89.96965536929571 |
| PaDEL | 2D | SM1_Dzv | Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | -2.7174583744920255 |
| PaDEL | 2D | VE1_Dzv | Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 1.1657341758564144E-15 |
| PaDEL | 2D | VE2_Dzv | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 4.85722573273506E-17 |
| PaDEL | 2D | VE3_Dzv | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | -82.52502075003271 |
| PaDEL | 2D | VR1_Dzv | Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 181.36356044073054 |
| PaDEL | 2D | VR2_Dzv | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 7.556815018363772 |
| PaDEL | 2D | VR3_Dzv | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes | Barysz Matrix Descriptor | 12.481208730967124 |
| PaDEL | 2D | SpAbs_Dze | Graph energy from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 168.2408556556233 |
| PaDEL | 2D | SpMax_Dze | Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 85.07753132574011 |
| PaDEL | 2D | SpDiam_Dze | Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 128.47155875222847 |
| PaDEL | 2D | SpAD_Dze | Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 169.99554540182544 |
| PaDEL | 2D | SpMAD_Dze | Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 7.08314772507606 |
| PaDEL | 2D | EE_Dze | Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x)) | Barysz Matrix Descriptor | 85.07753132574011 |
| PaDEL | 2D | SM1_Dze | Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 1.9142069958569294 |
| PaDEL | 2D | VE1_Dze | Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 9.43689570931383E-16 |
| PaDEL | 2D | VE2_Dze | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 3.932039878880763E-17 |
| PaDEL | 2D | VE3_Dze | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | -83.032162574834 |
| PaDEL | 2D | VR1_Dze | Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 180.00409402824957 |
| PaDEL | 2D | VR2_Dze | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 7.500170584510399 |
| PaDEL | 2D | VR3_Dze | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities | Barysz Matrix Descriptor | 12.463151028559063 |
| PaDEL | 2D | SpAbs_Dzp | Graph energy from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 181.1742699866976 |
| PaDEL | 2D | SpMax_Dzp | Leading eigenvalue from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 87.24620831318398 |
| PaDEL | 2D | SpDiam_Dzp | Spectral diameter from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 130.3366019071267 |
| PaDEL | 2D | SpAD_Dzp | Spectral absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 178.15535970364797 |
| PaDEL | 2D | SpMAD_Dzp | Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 7.423139987652 |
| PaDEL | 2D | EE_Dzp | Estrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x)) | Barysz Matrix Descriptor | 87.24620831318398 |
| PaDEL | 2D | SM1_Dzp | Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | -6.68185336032964 |
| PaDEL | 2D | VE1_Dzp | Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 4.440892098500626E-16 |
| PaDEL | 2D | VE2_Dzp | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 1.850371707708594E-17 |
| PaDEL | 2D | VE3_Dzp | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | -84.84121490053732 |
| PaDEL | 2D | VR1_Dzp | Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 180.17971182663487 |
| PaDEL | 2D | VR2_Dzp | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 7.507487992776453 |
| PaDEL | 2D | VR3_Dzp | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities | Barysz Matrix Descriptor | 12.465491404459776 |
| PaDEL | 2D | SpAbs_Dzi | Graph energy from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 175.9093326804702 |
| PaDEL | 2D | SpMax_Dzi | Leading eigenvalue from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 88.61241798805779 |
| PaDEL | 2D | SpDiam_Dzi | Spectral diameter from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 132.66678405779402 |
| PaDEL | 2D | SpAD_Dzi | Spectral absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 177.1152107014785 |
| PaDEL | 2D | SpMAD_Dzi | Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 7.3798004458949364 |
| PaDEL | 2D | EE_Dzi | Estrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x)) | Barysz Matrix Descriptor | 88.61241798805779 |
| PaDEL | 2D | SM1_Dzi | Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 1.315503295645371 |
| PaDEL | 2D | VE1_Dzi | Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 1.4710455076283324E-15 |
| PaDEL | 2D | VE2_Dzi | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 6.129356281784719E-17 |
| PaDEL | 2D | VE3_Dzi | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | -81.9667272413877 |
| PaDEL | 2D | VR1_Dzi | Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 181.93592579700422 |
| PaDEL | 2D | VR2_Dzi | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 7.580663574875175 |
| PaDEL | 2D | VR3_Dzi | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential | Barysz Matrix Descriptor | 12.48877096567223 |
| PaDEL | 2D | SpAbs_Dzs | Graph energy from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 359.8399280881048 |
| PaDEL | 2D | SpMax_Dzs | Leading eigenvalue from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 177.7061247538402 |
| PaDEL | 2D | SpDiam_Dzs | Spectral diameter from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 254.56217010096992 |
| PaDEL | 2D | SpAD_Dzs | Spectral absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 356.74469967494895 |
| PaDEL | 2D | SpMAD_Dzs | Spectral mean absolute deviation from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 14.864362486456205 |
| PaDEL | 2D | EE_Dzs | Estrada-like index from Barysz matrix / weighted by I-state (ln(1+x)) | Barysz Matrix Descriptor | 177.7061247538402 |
| PaDEL | 2D | SM1_Dzs | Spectral moment of order 1 from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | -4.18435374149675 |
| PaDEL | 2D | VE1_Dzs | Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 9.261025972545217E-4 |
| PaDEL | 2D | VE2_Dzs | Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 3.8587608218938405E-5 |
| PaDEL | 2D | VE3_Dzs | Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | -16.762861279882436 |
| PaDEL | 2D | VR1_Dzs | Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 353.34727686563826 |
| PaDEL | 2D | VR2_Dzs | Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 14.722803202734928 |
| PaDEL | 2D | VR3_Dzs | Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state | Barysz Matrix Descriptor | 14.081883265167948 |
| PaDEL | 2D | BCUTw-1l | nhigh lowest atom weighted BCUTS | BCUTDescriptor | 11.993355837897054 |
| PaDEL | 2D | BCUTw-1h | nlow highest atom weighted BCUTS | BCUTDescriptor | 31.973073379425415 |
| PaDEL | 2D | BCUTc-1l | nhigh lowest partial charge weighted BCUTS | BCUTDescriptor | -0.3534072368930357 |
| PaDEL | 2D | BCUTc-1h | nlow highest partial charge weighted BCUTS | BCUTDescriptor | 0.27511739734177404 |
| PaDEL | 2D | BCUTp-1l | nhigh lowest polarizability weighted BCUTS | BCUTDescriptor | 6.098340806255869 |
| PaDEL | 2D | BCUTp-1h | nlow highest polarizability weighted BCUTS | BCUTDescriptor | 12.08455026172129 |
| PaDEL | 2D | nBonds | Number of bonds (excluding bonds with hydrogen) | PaDEL Bond Count Descriptor | 25.0 |
| PaDEL | 2D | nBonds2 | Total number of bonds (including bonds to hydrogens) | PaDEL Bond Count Descriptor | 39.0 |
| PaDEL | 2D | nBondsS | Number of single bonds (including bonds with hydrogen) | PaDEL Bond Count Descriptor | 34.0 |
| PaDEL | 2D | nBondsS2 | Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds) | PaDEL Bond Count Descriptor | 22.0 |
| PaDEL | 2D | nBondsS3 | Total number of single bonds (excluding bonds to hydrogens and aromatic bonds) | PaDEL Bond Count Descriptor | 8.0 |
| PaDEL | 2D | nBondsD | Number of double bonds | PaDEL Bond Count Descriptor | 5.0 |
| PaDEL | 2D | nBondsD2 | Total number of double bonds (excluding bonds to aromatic bonds) | PaDEL Bond Count Descriptor | 5.0 |
| PaDEL | 2D | nBondsT | Number of triple bonds | PaDEL Bond Count Descriptor | 0.0 |
| PaDEL | 2D | nBondsQ | Number of quadruple bonds | PaDEL Bond Count Descriptor | 0.0 |
| PaDEL | 2D | nBondsM | Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5). | PaDEL Bond Count Descriptor | 17.0 |
| PaDEL | 2D | bpol | Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens) | BPol Descriptor | 26.936897999999996 |
| PaDEL | 2D | SpMax1_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 4.717737408130186 |
| PaDEL | 2D | SpMax2_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 4.713416768172243 |
| PaDEL | 2D | SpMax3_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 3.764250668058781 |
| PaDEL | 2D | SpMax4_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 3.6648839868163283 |
| PaDEL | 2D | SpMax5_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 3.2179668099959793 |
| PaDEL | 2D | SpMax6_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 2.793102362779159 |
| PaDEL | 2D | SpMax7_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 2.5442343906812432 |
| PaDEL | 2D | SpMax8_Bhm | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 2.478972330280246 |
| PaDEL | 2D | SpMin1_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 1.9906865698112262 |
| PaDEL | 2D | SpMin2_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 1.8930372198196557 |
| PaDEL | 2D | SpMin3_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 1.4561685054150435 |
| PaDEL | 2D | SpMin4_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 1.1269944640642446 |
| PaDEL | 2D | SpMin5_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 1.0784236561522538 |
| PaDEL | 2D | SpMin6_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 1.078271272757358 |
| PaDEL | 2D | SpMin7_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 0.9967840369699472 |
| PaDEL | 2D | SpMin8_Bhm | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass | Burden Modified Eigenvalues Descriptor | 0.733115133235127 |
| PaDEL | 2D | SpMax1_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 3.9830516577424344 |
| PaDEL | 2D | SpMax2_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 3.912649254977465 |
| PaDEL | 2D | SpMax3_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 3.4520944268445537 |
| PaDEL | 2D | SpMax4_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 3.41811222845326 |
| PaDEL | 2D | SpMax5_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 3.2007387260406275 |
| PaDEL | 2D | SpMax6_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 2.734177177716678 |
| PaDEL | 2D | SpMax7_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 2.5331962540327364 |
| PaDEL | 2D | SpMax8_Bhv | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 2.427683912083501 |
| PaDEL | 2D | SpMin1_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 2.0551075595277406 |
| PaDEL | 2D | SpMin2_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 1.985329140679031 |
| PaDEL | 2D | SpMin3_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 1.5947074032671358 |
| PaDEL | 2D | SpMin4_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 1.583125821039083 |
| PaDEL | 2D | SpMin5_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 1.4479017053683672 |
| PaDEL | 2D | SpMin6_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 1.1347577736074161 |
| PaDEL | 2D | SpMin7_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 0.9971209120689799 |
| PaDEL | 2D | SpMin8_Bhv | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes | Burden Modified Eigenvalues Descriptor | 0.8219947992344903 |
| PaDEL | 2D | SpMax1_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 4.059493141413617 |
| PaDEL | 2D | SpMax2_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 4.007819513840221 |
| PaDEL | 2D | SpMax3_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 3.6254257332579947 |
| PaDEL | 2D | SpMax4_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 3.5823789349876294 |
| PaDEL | 2D | SpMax5_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 3.3025542755366692 |
| PaDEL | 2D | SpMax6_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 2.9054693433035745 |
| PaDEL | 2D | SpMax7_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 2.7067313014241736 |
| PaDEL | 2D | SpMax8_Bhe | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 2.590573001064444 |
| PaDEL | 2D | SpMin1_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 1.9783779489002453 |
| PaDEL | 2D | SpMin2_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 1.893730793564397 |
| PaDEL | 2D | SpMin3_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 1.377514410588367 |
| PaDEL | 2D | SpMin4_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 1.3666161293265926 |
| PaDEL | 2D | SpMin5_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 1.289942699841026 |
| PaDEL | 2D | SpMin6_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 0.8594514699070908 |
| PaDEL | 2D | SpMin7_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 0.6943246748600496 |
| PaDEL | 2D | SpMin8_Bhe | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities | Burden Modified Eigenvalues Descriptor | 0.5383355822722729 |
| PaDEL | 2D | SpMax1_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 4.080610505038582 |
| PaDEL | 2D | SpMax2_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 4.035066064745903 |
| PaDEL | 2D | SpMax3_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 3.57842272378997 |
| PaDEL | 2D | SpMax4_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 3.5156101613414372 |
| PaDEL | 2D | SpMax5_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 3.2057517164641296 |
| PaDEL | 2D | SpMax6_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 2.7354466511791444 |
| PaDEL | 2D | SpMax7_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 2.551644649420454 |
| PaDEL | 2D | SpMax8_Bhp | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 2.4448176231559073 |
| PaDEL | 2D | SpMin1_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 2.0182083764882766 |
| PaDEL | 2D | SpMin2_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 1.9410797825888433 |
| PaDEL | 2D | SpMin3_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 1.5226956311285096 |
| PaDEL | 2D | SpMin4_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 1.5200965167326606 |
| PaDEL | 2D | SpMin5_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 1.4305645565488423 |
| PaDEL | 2D | SpMin6_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 1.1165130066015698 |
| PaDEL | 2D | SpMin7_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 0.9603333219806072 |
| PaDEL | 2D | SpMin8_Bhp | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities | Burden Modified Eigenvalues Descriptor | 0.7870690972914257 |
| PaDEL | 2D | SpMax1_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 4.030192543542576 |
| PaDEL | 2D | SpMax2_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 3.964008760762927 |
| PaDEL | 2D | SpMax3_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 3.5639495280977913 |
| PaDEL | 2D | SpMax4_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 3.5441428829859922 |
| PaDEL | 2D | SpMax5_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 3.353811009438614 |
| PaDEL | 2D | SpMax6_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 2.992010732214199 |
| PaDEL | 2D | SpMax7_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 2.804161528067018 |
| PaDEL | 2D | SpMax8_Bhi | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 2.646202313863665 |
| PaDEL | 2D | SpMin1_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 1.9897261300426998 |
| PaDEL | 2D | SpMin2_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 1.91452589540458 |
| PaDEL | 2D | SpMin3_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 1.455392054248945 |
| PaDEL | 2D | SpMin4_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 1.4275379563625603 |
| PaDEL | 2D | SpMin5_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 1.2483712598055707 |
| PaDEL | 2D | SpMin6_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 0.793852027047241 |
| PaDEL | 2D | SpMin7_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 0.6261229956843543 |
| PaDEL | 2D | SpMin8_Bhi | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential | Burden Modified Eigenvalues Descriptor | 0.5012580506779348 |
| PaDEL | 2D | SpMax1_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 4.971167740461544 |
| PaDEL | 2D | SpMax2_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 4.970405794628638 |
| PaDEL | 2D | SpMax3_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 3.90324408761491 |
| PaDEL | 2D | SpMax4_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 3.8364953178252477 |
| PaDEL | 2D | SpMax5_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 3.7692307692307696 |
| PaDEL | 2D | SpMax6_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 3.769230769230768 |
| PaDEL | 2D | SpMax7_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 3.592554563295411 |
| PaDEL | 2D | SpMax8_Bhs | Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 3.592553760361564 |
| PaDEL | 2D | SpMin1_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 2.025050526811503 |
| PaDEL | 2D | SpMin2_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 1.941581852839952 |
| PaDEL | 2D | SpMin3_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 1.3457848824469911 |
| PaDEL | 2D | SpMin4_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 1.3247950501137258 |
| PaDEL | 2D | SpMin5_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 1.2853961207742752 |
| PaDEL | 2D | SpMin6_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 0.8525837164577528 |
| PaDEL | 2D | SpMin7_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 0.7147394821046946 |
| PaDEL | 2D | SpMin8_Bhs | Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state | Burden Modified Eigenvalues Descriptor | 0.5068187731480192 |
| PaDEL | 2D | C2SP2 | Doubly bound carbon bound to two other carbons | PaDEL Carbon Types Descriptor | 12 |
| PaDEL | 2D | C3SP2 | Doubly bound carbon bound to three other carbons | PaDEL Carbon Types Descriptor | 2 |
| PaDEL | 2D | SCH-3 | Simple chain, order 3 | Chi Chain Descriptor | 0.0 |
| PaDEL | 2D | SCH-4 | Simple chain, order 4 | Chi Chain Descriptor | 0.0 |
| PaDEL | 2D | SCH-5 | Simple chain, order 5 | Chi Chain Descriptor | 0.0 |
| PaDEL | 2D | SCH-6 | Simple chain, order 6 | Chi Chain Descriptor | 0.13608276348795434 |
| PaDEL | 2D | SCH-7 | Simple chain, order 7 | Chi Chain Descriptor | 0.30034919009686917 |
| PaDEL | 2D | VCH-3 | Valence chain, order 3 | Chi Chain Descriptor | 0.0 |
| PaDEL | 2D | VCH-4 | Valence chain, order 4 | Chi Chain Descriptor | 0.0 |
| PaDEL | 2D | VCH-5 | Valence chain, order 5 | Chi Chain Descriptor | 0.0 |
| PaDEL | 2D | VCH-6 | Valence chain, order 6 | Chi Chain Descriptor | 0.048112522432468816 |
| PaDEL | 2D | VCH-7 | Valence chain, order 7 | Chi Chain Descriptor | 0.08499994111128778 |
| PaDEL | 2D | SC-3 | Simple cluster, order 3 | Chi Cluster Descriptor | 3.8784366704873525 |
| PaDEL | 2D | SC-4 | Simple cluster, order 4 | Chi Cluster Descriptor | 0.5773502691896258 |
| PaDEL | 2D | SC-5 | Simple cluster, order 5 | Chi Cluster Descriptor | 0.8249579113843055 |
| PaDEL | 2D | SC-6 | Simple cluster, order 6 | Chi Cluster Descriptor | 0.23570226039551587 |
| PaDEL | 2D | VC-3 | Valence cluster, order 3 | Chi Cluster Descriptor | 0.9524786795932785 |
| PaDEL | 2D | VC-4 | Valence cluster, order 4 | Chi Cluster Descriptor | 0.04561504595866444 |
| PaDEL | 2D | VC-5 | Valence cluster, order 5 | Chi Cluster Descriptor | 0.15284257331021195 |
| PaDEL | 2D | VC-6 | Valence cluster, order 6 | Chi Cluster Descriptor | 0.013167929531666034 |
| PaDEL | 2D | SPC-4 | Simple path cluster, order 4 | Chi Path Cluster Descriptor | 5.016622821049835 |
| PaDEL | 2D | SPC-5 | Simple path cluster, order 5 | Chi Path Cluster Descriptor | 7.406082244345932 |
| PaDEL | 2D | SPC-6 | Simple path cluster, order 6 | Chi Path Cluster Descriptor | 11.104597814759618 |
| PaDEL | 2D | VPC-4 | Valence path cluster, order 4 | Chi Path Cluster Descriptor | 1.464234859281748 |
| PaDEL | 2D | VPC-5 | Valence path cluster, order 5 | Chi Path Cluster Descriptor | 1.7979897420288482 |
| PaDEL | 2D | VPC-6 | Valence path cluster, order 6 | Chi Path Cluster Descriptor | 2.0269479177520004 |
| PaDEL | 2D | SP-0 | Simple path, order 0 | PaDEL Chi Path Descriptor | 18.12095586463014 |
| PaDEL | 2D | SP-1 | Simple path, order 1 | PaDEL Chi Path Descriptor | 10.981200378874176 |
| PaDEL | 2D | SP-2 | Simple path, order 2 | PaDEL Chi Path Descriptor | 11.878995022333786 |
| PaDEL | 2D | SP-3 | Simple path, order 3 | PaDEL Chi Path Descriptor | 7.644183507592962 |
| PaDEL | 2D | SP-4 | Simple path, order 4 | PaDEL Chi Path Descriptor | 6.127660609881689 |
| PaDEL | 2D | SP-5 | Simple path, order 5 | PaDEL Chi Path Descriptor | 5.330177054467754 |
| PaDEL | 2D | SP-6 | Simple path, order 6 | PaDEL Chi Path Descriptor | 2.831910732414674 |
| PaDEL | 2D | SP-7 | Simple path, order 7 | PaDEL Chi Path Descriptor | 2.0135832867674446 |
| PaDEL | 2D | ASP-0 | Average simple path, order 0 | PaDEL Chi Path Descriptor | 0.7550398276929225 |
| PaDEL | 2D | ASP-1 | Average simple path, order 1 | PaDEL Chi Path Descriptor | 0.43924801515496703 |
| PaDEL | 2D | ASP-2 | Average simple path, order 2 | PaDEL Chi Path Descriptor | 0.31260513216667857 |
| PaDEL | 2D | ASP-3 | Average simple path, order 3 | PaDEL Chi Path Descriptor | 0.1777717094789061 |
| PaDEL | 2D | ASP-4 | Average simple path, order 4 | PaDEL Chi Path Descriptor | 0.11347519647929054 |
| PaDEL | 2D | ASP-5 | Average simple path, order 5 | PaDEL Chi Path Descriptor | 0.08076025840102657 |
| PaDEL | 2D | ASP-6 | Average simple path, order 6 | PaDEL Chi Path Descriptor | 0.05056983450740489 |
| PaDEL | 2D | ASP-7 | Average simple path, order 7 | PaDEL Chi Path Descriptor | 0.03300956207815483 |
| PaDEL | 2D | VP-0 | Valence path, order 0 | PaDEL Chi Path Descriptor | 12.524903167475838 |
| PaDEL | 2D | VP-1 | Valence path, order 1 | PaDEL Chi Path Descriptor | 7.122847813331649 |
| PaDEL | 2D | VP-2 | Valence path, order 2 | PaDEL Chi Path Descriptor | 5.571670633368349 |
| PaDEL | 2D | VP-3 | Valence path, order 3 | PaDEL Chi Path Descriptor | 3.527335936413304 |
| PaDEL | 2D | VP-4 | Valence path, order 4 | PaDEL Chi Path Descriptor | 2.3624448533849822 |
| PaDEL | 2D | VP-5 | Valence path, order 5 | PaDEL Chi Path Descriptor | 1.5727686185711736 |
| PaDEL | 2D | VP-6 | Valence path, order 6 | PaDEL Chi Path Descriptor | 0.7409293794772833 |
| PaDEL | 2D | VP-7 | Valence path, order 7 | PaDEL Chi Path Descriptor | 0.41759758677617365 |
| PaDEL | 2D | AVP-0 | Average valence path, order 0 | PaDEL Chi Path Descriptor | 0.5218709653114932 |
| PaDEL | 2D | AVP-1 | Average valence path, order 1 | PaDEL Chi Path Descriptor | 0.284913912533266 |
| PaDEL | 2D | AVP-2 | Average valence path, order 2 | PaDEL Chi Path Descriptor | 0.14662291140443023 |
| PaDEL | 2D | AVP-3 | Average valence path, order 3 | PaDEL Chi Path Descriptor | 0.0820310682886815 |
| PaDEL | 2D | AVP-4 | Average valence path, order 4 | PaDEL Chi Path Descriptor | 0.04374897876638856 |
| PaDEL | 2D | AVP-5 | Average valence path, order 5 | PaDEL Chi Path Descriptor | 0.02382982755410869 |
| PaDEL | 2D | AVP-6 | Average valence path, order 6 | PaDEL Chi Path Descriptor | 0.013230881776380059 |
| PaDEL | 2D | AVP-7 | Average valence path, order 7 | PaDEL Chi Path Descriptor | 0.006845862078297928 |
| PaDEL | 2D | Sv | Sum of atomic van der Waals volumes (scaled on carbon atom) | Constitutional Descriptor | 25.97162589049459 |
| PaDEL | 2D | Sse | Sum of atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional Descriptor | 39.67880553532413 |
| PaDEL | 2D | Spe | Sum of atomic Pauling electronegativities (scaled on carbon atom) | Constitutional Descriptor | 38.58039215686272 |
| PaDEL | 2D | Sare | Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional Descriptor | 39.128000000000014 |
| PaDEL | 2D | Sp | Sum of atomic polarizabilities (scaled on carbon atom) | Constitutional Descriptor | 27.261737724550912 |
| PaDEL | 2D | Si | Sum of first first ionization potentials (scaled on carbon atom) | Constitutional Descriptor | 287.1370790419162 |
| PaDEL | 2D | Mv | Mean atomic van der Waals volumes (scaled on carbon atom) | Constitutional Descriptor | 0.6834638392235418 |
| PaDEL | 2D | Mse | Mean atomic Sanderson electronegativities (scaled on carbon atom) | Constitutional Descriptor | 1.0441790930348456 |
| PaDEL | 2D | Mpe | Mean atomic Pauling electronegativities (scaled on carbon atom) | Constitutional Descriptor | 1.0152734778121768 |
| PaDEL | 2D | Mare | Mean atomic Allred-Rochow electronegativities (scaled on carbon atom) | Constitutional Descriptor | 1.0296842105263162 |
| PaDEL | 2D | Mp | Mean atomic polarizabilities (scaled on carbon atom) | Constitutional Descriptor | 0.7174141506460766 |
| PaDEL | 2D | Mi | Mean first first ionization potentials (scaled on carbon atom) | Constitutional Descriptor | 7.556238922155689 |
| PaDEL | 2D | CrippenLogP | Crippen's LogP | Crippen Descriptor | 4.493080000000003 |
| PaDEL | 2D | CrippenMR | Crippen's molar refractivity | Crippen Descriptor | 88.91640000000001 |
| PaDEL | 2D | SpMax_Dt | Leading eigenvalue from detour matrix | Detour Matrix Descriptor | 194.2029676751897 |
| PaDEL | 2D | SpDiam_Dt | Spectral diameter from detour matrix | Detour Matrix Descriptor | 293.3649278672228 |
| PaDEL | 2D | SpAD_Dt | Spectral absolute deviation from detour matrix | Detour Matrix Descriptor | 388.40593535037954 |
| PaDEL | 2D | SpMAD_Dt | Spectral mean absolute deviation from detour matrix | Detour Matrix Descriptor | 16.183580639599143 |
| PaDEL | 2D | EE_Dt | Estrada-like index from detour matrix | Detour Matrix Descriptor | 194.2029676751897 |
| PaDEL | 2D | VE1_Dt | Coefficient sum of the last eigenvector from detour matrix | Detour Matrix Descriptor | 1.915134717478395E-15 |
| PaDEL | 2D | VE2_Dt | Average coefficient sum of the last eigenvector from detour matrix | Detour Matrix Descriptor | 7.979727989493313E-17 |
| PaDEL | 2D | VE3_Dt | Logarithmic coefficient sum of the last eigenvector from detour matrix | Detour Matrix Descriptor | -81.33357222287937 |
| PaDEL | 2D | VR1_Dt | Randic-like eigenvector-based index from detour matrix | Detour Matrix Descriptor | 215.84571867359148 |
| PaDEL | 2D | VR2_Dt | Normalized Randic-like eigenvector-based index from detour matrix | Detour Matrix Descriptor | 8.993571611399645 |
| PaDEL | 2D | VR3_Dt | Logarithmic Randic-like eigenvector-based index from detour matrix | Detour Matrix Descriptor | 12.898953328980152 |
| PaDEL | 2D | ECCEN | A topological descriptor combining distance and adjacency information | Eccentric Connectivity Index Descriptor | 432 |
| PaDEL | 2D | nHBd | Count of E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type Descriptor | 4.0 |
| PaDEL | 2D | nwHBd | Count of E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHBa | Count of E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type Descriptor | 8.0 |
| PaDEL | 2D | nwHBa | Count of E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type Descriptor | 14.0 |
| PaDEL | 2D | nHBint2 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type Descriptor | 4.0 |
| PaDEL | 2D | nHBint3 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHBint4 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHBint5 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type Descriptor | 8.0 |
| PaDEL | 2D | nHBint6 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHBint7 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHBint8 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHBint9 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type Descriptor | 6.0 |
| PaDEL | 2D | nHBint10 | Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type Descriptor | 8.0 |
| PaDEL | 2D | nHsOH | Count of atom-type H E-State: -OH | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | nHdNH | Count of atom-type H E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHsSH | Count of atom-type H E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHsNH2 | Count of atom-type H E-State: -NH2 | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | nHssNH | Count of atom-type H E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHaaNH | Count of atom-type H E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHsNH3p | Count of atom-type H E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHssNH2p | Count of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHsssNHp | Count of atom-type H E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHtCH | Count of atom-type H E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHdCH2 | Count of atom-type H E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHdsCH | Count of atom-type H E-State: =CH- | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | nHaaCH | Count of atom-type H E-State: :CH: | Electrotopological State Atom Type Descriptor | 6.0 |
| PaDEL | 2D | nHCHnX | Count of atom-type H E-State: CHnX | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHCsats | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHCsatu | Count of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nHAvin | Count of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | nHother | Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type Descriptor | 8.0 |
| PaDEL | 2D | nHmisc | Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsLi | Count of atom-type E-State: -Li | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssBe | Count of atom-type E-State: -Be- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssBem | Count of atom-type E-State: >Be<-2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsBH2 | Count of atom-type E-State: -BH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssBH | Count of atom-type E-State: -BH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssB | Count of atom-type E-State: -B< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssBm | Count of atom-type E-State: >B<- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsCH3 | Count of atom-type E-State: -CH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndCH2 | Count of atom-type E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssCH2 | Count of atom-type E-State: -CH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ntCH | Count of atom-type E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndsCH | Count of atom-type E-State: =CH- | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | naaCH | Count of atom-type E-State: :CH: | Electrotopological State Atom Type Descriptor | 6.0 |
| PaDEL | 2D | nsssCH | Count of atom-type E-State: >CH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nddC | Count of atom-type E-State: =C= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ntsC | Count of atom-type E-State: #C- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndssC | Count of atom-type E-State: =C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naasC | Count of atom-type E-State: :C:- | Electrotopological State Atom Type Descriptor | 6.0 |
| PaDEL | 2D | naaaC | Count of atom-type E-State: ::C: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssC | Count of atom-type E-State: >C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsNH3p | Count of atom-type E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsNH2 | Count of atom-type E-State: -NH2 | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | nssNH2p | Count of atom-type E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndNH | Count of atom-type E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssNH | Count of atom-type E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naaNH | Count of atom-type E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ntN | Count of atom-type E-State: #N | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssNHp | Count of atom-type E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndsN | Count of atom-type E-State: =N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naaN | Count of atom-type E-State: :N: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssN | Count of atom-type E-State: >N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nddsN | Count of atom-type E-State: -N<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naasN | Count of atom-type E-State: :N:- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssNp | Count of atom-type E-State: >N<+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsOH | Count of atom-type E-State: -OH | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | ndO | Count of atom-type E-State: =O | Electrotopological State Atom Type Descriptor | 4.0 |
| PaDEL | 2D | nssO | Count of atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naaO | Count of atom-type E-State: :O: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naOm | Count of atom-type E-State: :O-0.5 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsOm | Count of atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsF | Count of atom-type E-State: -F | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsSiH3 | Count of atom-type E-State: -SiH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssSiH2 | Count of atom-type E-State: -SiH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssSiH | Count of atom-type E-State: >SiH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssSi | Count of atom-type E-State: >Si< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsPH2 | Count of atom-type E-State: -PH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssPH | Count of atom-type E-State: -PH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssP | Count of atom-type E-State: >P- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndsssP | Count of atom-type E-State: ->P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nddsP | Count of atom-type E-State: -=P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssssP | Count of atom-type E-State: ->P< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsSH | Count of atom-type E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndS | Count of atom-type E-State: =S | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssS | Count of atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naaS | Count of atom-type E-State: aSa | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndssS | Count of atom-type E-State: >S= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nddssS | Count of atom-type E-State: >S== | Electrotopological State Atom Type Descriptor | 2.0 |
| PaDEL | 2D | nssssssS | Count of atom-type E-State: >S<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nSm | Count of atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsCl | Count of atom-type E-State: -Cl | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsGeH3 | Count of atom-type E-State: -GeH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssGeH2 | Count of atom-type E-State: -GeH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssGeH | Count of atom-type E-State: >GeH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssGe | Count of atom-type E-State: >Ge< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsAsH2 | Count of atom-type E-State: -AsH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssAsH | Count of atom-type E-State: -AsH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssAs | Count of atom-type E-State: >As- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndsssAs | Count of atom-type E-State: ->As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nddsAs | Count of atom-type E-State: -=As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssssAs | Count of atom-type E-State: ->As< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsSeH | Count of atom-type E-State: -SeH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndSe | Count of atom-type E-State: =Se | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssSe | Count of atom-type E-State: -Se- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | naaSe | Count of atom-type E-State: aSea | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | ndssSe | Count of atom-type E-State: >Se= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssssSe | Count of atom-type E-State: >Se<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nddssSe | Count of atom-type E-State: -=Se=- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsBr | Count of atom-type E-State: -Br | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsSnH3 | Count of atom-type E-State: -SnH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssSnH2 | Count of atom-type E-State: -SnH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssSnH | Count of atom-type E-State: >SnH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssSn | Count of atom-type E-State: >Sn< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsI | Count of atom-type E-State: -I | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsPbH3 | Count of atom-type E-State: -PbH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssPbH2 | Count of atom-type E-State: -PbH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nsssPbH | Count of atom-type E-State: >PbH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | nssssPb | Count of atom-type E-State: >Pb< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBd | Sum of E-States for (strong) hydrogen bond donors | Electrotopological State Atom Type Descriptor | 2.099160531225777 |
| PaDEL | 2D | SwHBd | Sum of E-States for weak hydrogen bond donors | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBa | Sum of E-States for (strong) hydrogen bond acceptors | Electrotopological State Atom Type Descriptor | 76.09015766416078 |
| PaDEL | 2D | SwHBa | Sum of E-States for weak hydrogen bond acceptors | Electrotopological State Atom Type Descriptor | 10.793866503462365 |
| PaDEL | 2D | SHBint2 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2 | Electrotopological State Atom Type Descriptor | 23.55424442001445 |
| PaDEL | 2D | SHBint3 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBint4 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBint5 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5 | Electrotopological State Atom Type Descriptor | 40.75576728114931 |
| PaDEL | 2D | SHBint6 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBint7 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBint8 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHBint9 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9 | Electrotopological State Atom Type Descriptor | 33.1305442922214 |
| PaDEL | 2D | SHBint10 | Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10 | Electrotopological State Atom Type Descriptor | 40.7557672811493 |
| PaDEL | 2D | SHsOH | Sum of atom-type H E-State: -OH | Electrotopological State Atom Type Descriptor | 1.019023097961991 |
| PaDEL | 2D | SHdNH | Sum of atom-type H E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHsSH | Sum of atom-type H E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHsNH2 | Sum of atom-type H E-State: -NH2 | Electrotopological State Atom Type Descriptor | 1.0801374332637863 |
| PaDEL | 2D | SHssNH | Sum of atom-type H E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHaaNH | Sum of atom-type H E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHsNH3p | Sum of atom-type H E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHssNH2p | Sum of atom-type H E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHsssNHp | Sum of atom-type H E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHtCH | Sum of atom-type H E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHdCH2 | Sum of atom-type H E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHdsCH | Sum of atom-type H E-State: =CH- | Electrotopological State Atom Type Descriptor | 1.1696948223733936 |
| PaDEL | 2D | SHaaCH | Sum of atom-type H E-State: :CH: | Electrotopological State Atom Type Descriptor | 3.46767130154531 |
| PaDEL | 2D | SHCHnX | Sum of atom-type H E-State: CHnX | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHCsats | Sum of atom-type H E-State: H on C sp3 bonded to saturated C | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHCsatu | Sum of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SHAvin | Sum of atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type Descriptor | 1.1696948223733936 |
| PaDEL | 2D | SHother | Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type Descriptor | 4.637366123918704 |
| PaDEL | 2D | SHmisc | Sum of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsLi | Sum of atom-type E-State: -Li | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssBe | Sum of atom-type E-State: -Be- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssBem | Sum of atom-type E-State: >Be<-2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsBH2 | Sum of atom-type E-State: -BH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssBH | Sum of atom-type E-State: -BH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssB | Sum of atom-type E-State: -B< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssBm | Sum of atom-type E-State: >B<- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsCH3 | Sum of atom-type E-State: -CH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdCH2 | Sum of atom-type E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssCH2 | Sum of atom-type E-State: -CH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | StCH | Sum of atom-type E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdsCH | Sum of atom-type E-State: =CH- | Electrotopological State Atom Type Descriptor | 2.654709939531368 |
| PaDEL | 2D | SaaCH | Sum of atom-type E-State: :CH: | Electrotopological State Atom Type Descriptor | 7.9851762093726375 |
| PaDEL | 2D | SsssCH | Sum of atom-type E-State: >CH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SddC | Sum of atom-type E-State: =C= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | StsC | Sum of atom-type E-State: #C- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdssC | Sum of atom-type E-State: =C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaasC | Sum of atom-type E-State: :C:- | Electrotopological State Atom Type Descriptor | 0.15398035455835912 |
| PaDEL | 2D | SaaaC | Sum of atom-type E-State: ::C: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssC | Sum of atom-type E-State: >C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsNH3p | Sum of atom-type E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsNH2 | Sum of atom-type E-State: -NH2 | Electrotopological State Atom Type Descriptor | 11.066029440803973 |
| PaDEL | 2D | SssNH2p | Sum of atom-type E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdNH | Sum of atom-type E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssNH | Sum of atom-type E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaaNH | Sum of atom-type E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | StN | Sum of atom-type E-State: #N | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssNHp | Sum of atom-type E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdsN | Sum of atom-type E-State: =N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaaN | Sum of atom-type E-State: :N: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssN | Sum of atom-type E-State: >N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SddsN | Sum of atom-type E-State: -N<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaasN | Sum of atom-type E-State: :N:- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssNp | Sum of atom-type E-State: >N<+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsOH | Sum of atom-type E-State: -OH | Electrotopological State Atom Type Descriptor | 18.795059486598888 |
| PaDEL | 2D | SdO | Sum of atom-type E-State: =O | Electrotopological State Atom Type Descriptor | 46.22906873675794 |
| PaDEL | 2D | SssO | Sum of atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaaO | Sum of atom-type E-State: :O: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaOm | Sum of atom-type E-State: :O-0.5 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsOm | Sum of atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsF | Sum of atom-type E-State: -F | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsSiH3 | Sum of atom-type E-State: -SiH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssSiH2 | Sum of atom-type E-State: -SiH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssSiH | Sum of atom-type E-State: >SiH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssSi | Sum of atom-type E-State: >Si< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsPH2 | Sum of atom-type E-State: -PH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssPH | Sum of atom-type E-State: -PH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssP | Sum of atom-type E-State: >P- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdsssP | Sum of atom-type E-State: ->P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SddsP | Sum of atom-type E-State: -=P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssssP | Sum of atom-type E-State: ->P< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsSH | Sum of atom-type E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdS | Sum of atom-type E-State: =S | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssS | Sum of atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaaS | Sum of atom-type E-State: aSa | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdssS | Sum of atom-type E-State: >S= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SddssS | Sum of atom-type E-State: >S== | Electrotopological State Atom Type Descriptor | -12.235876019475004 |
| PaDEL | 2D | SssssssS | Sum of atom-type E-State: >S<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SSm | Sum of atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsCl | Sum of atom-type E-State: -Cl | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsGeH3 | Sum of atom-type E-State: -GeH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssGeH2 | Sum of atom-type E-State: -GeH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssGeH | Sum of atom-type E-State: >GeH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssGe | Sum of atom-type E-State: >Ge< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsAsH2 | Sum of atom-type E-State: -AsH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssAsH | Sum of atom-type E-State: -AsH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssAs | Sum of atom-type E-State: >As- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdsssAs | Sum of atom-type E-State: ->As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SddsAs | Sum of atom-type E-State: -=As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssssAs | Sum of atom-type E-State: ->As< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsSeH | Sum of atom-type E-State: -SeH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdSe | Sum of atom-type E-State: =Se | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssSe | Sum of atom-type E-State: -Se- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SaaSe | Sum of atom-type E-State: aSea | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SdssSe | Sum of atom-type E-State: >Se= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssssSe | Sum of atom-type E-State: >Se<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SddssSe | Sum of atom-type E-State: -=Se=- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsBr | Sum of atom-type E-State: -Br | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsSnH3 | Sum of atom-type E-State: -SnH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssSnH2 | Sum of atom-type E-State: -SnH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssSnH | Sum of atom-type E-State: >SnH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssSn | Sum of atom-type E-State: >Sn< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsI | Sum of atom-type E-State: -I | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsPbH3 | Sum of atom-type E-State: -PbH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssPbH2 | Sum of atom-type E-State: -PbH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SsssPbH | Sum of atom-type E-State: >PbH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | SssssPb | Sum of atom-type E-State: >Pb< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBd | Minimum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type Descriptor | 0.5095115489809954 |
| PaDEL | 2D | minwHBd | Minimum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBa | Minimum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type Descriptor | 5.533014720401986 |
| PaDEL | 2D | minwHBa | Minimum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type Descriptor | -0.2679056962291084 |
| PaDEL | 2D | minHBint2 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type Descriptor | 5.888561105003611 |
| PaDEL | 2D | minHBint3 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBint4 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBint5 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type Descriptor | 2.8191349007266653 |
| PaDEL | 2D | minHBint6 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBint7 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBint8 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHBint9 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type Descriptor | 4.788149936103475 |
| PaDEL | 2D | minHBint10 | Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type Descriptor | 2.819134900726665 |
| PaDEL | 2D | minHsOH | Minimum atom-type H E-State: -OH | Electrotopological State Atom Type Descriptor | 0.5095115489809954 |
| PaDEL | 2D | minHdNH | Minimum atom-type H E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHsSH | Minimum atom-type H E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHsNH2 | Minimum atom-type H E-State: -NH2 | Electrotopological State Atom Type Descriptor | 0.540068716631893 |
| PaDEL | 2D | minHssNH | Minimum atom-type H E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHaaNH | Minimum atom-type H E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHsNH3p | Minimum atom-type H E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHssNH2p | Minimum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHsssNHp | Minimum atom-type H E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHtCH | Minimum atom-type H E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHdCH2 | Minimum atom-type H E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHdsCH | Minimum atom-type H E-State: =CH- | Electrotopological State Atom Type Descriptor | 0.5848474111866968 |
| PaDEL | 2D | minHaaCH | Minimum atom-type H E-State: :CH: | Electrotopological State Atom Type Descriptor | 0.5561091820987654 |
| PaDEL | 2D | minHCHnX | Minimum atom-type H E-State: CHnX | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHCsats | Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHCsatu | Minimum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minHAvin | Minimum atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type Descriptor | 0.5848474111866968 |
| PaDEL | 2D | minHother | Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type Descriptor | 0.5561091820987654 |
| PaDEL | 2D | minHmisc | Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsLi | Minimum atom-type E-State: -Li | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssBe | Minimum atom-type E-State: -Be- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssBem | Minimum atom-type E-State: >Be<-2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsBH2 | Minimum atom-type E-State: -BH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssBH | Minimum atom-type E-State: -BH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssB | Minimum atom-type E-State: -B< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssBm | Minimum atom-type E-State: >B<- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsCH3 | Minimum atom-type E-State: -CH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindCH2 | Minimum atom-type E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssCH2 | Minimum atom-type E-State: -CH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mintCH | Minimum atom-type E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindsCH | Minimum atom-type E-State: =CH- | Electrotopological State Atom Type Descriptor | 1.327354969765684 |
| PaDEL | 2D | minaaCH | Minimum atom-type E-State: :CH: | Electrotopological State Atom Type Descriptor | 1.146219516355925 |
| PaDEL | 2D | minsssCH | Minimum atom-type E-State: >CH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minddC | Minimum atom-type E-State: =C= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mintsC | Minimum atom-type E-State: #C- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindssC | Minimum atom-type E-State: =C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaasC | Minimum atom-type E-State: :C:- | Electrotopological State Atom Type Descriptor | -0.2679056962291084 |
| PaDEL | 2D | minaaaC | Minimum atom-type E-State: ::C: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssC | Minimum atom-type E-State: >C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsNH3p | Minimum atom-type E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsNH2 | Minimum atom-type E-State: -NH2 | Electrotopological State Atom Type Descriptor | 5.533014720401986 |
| PaDEL | 2D | minssNH2p | Minimum atom-type E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindNH | Minimum atom-type E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssNH | Minimum atom-type E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaaNH | Minimum atom-type E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mintN | Minimum atom-type E-State: #N | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssNHp | Minimum atom-type E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindsN | Minimum atom-type E-State: =N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaaN | Minimum atom-type E-State: :N: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssN | Minimum atom-type E-State: >N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minddsN | Minimum atom-type E-State: -N<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaasN | Minimum atom-type E-State: :N:- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssNp | Minimum atom-type E-State: >N<+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsOH | Minimum atom-type E-State: -OH | Electrotopological State Atom Type Descriptor | 9.397529743299444 |
| PaDEL | 2D | mindO | Minimum atom-type E-State: =O | Electrotopological State Atom Type Descriptor | 11.557267184189481 |
| PaDEL | 2D | minssO | Minimum atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaaO | Minimum atom-type E-State: :O: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaOm | Minimum atom-type E-State: :O-0.5 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsOm | Minimum atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsF | Minimum atom-type E-State: -F | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsSiH3 | Minimum atom-type E-State: -SiH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssSiH2 | Minimum atom-type E-State: -SiH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssSiH | Minimum atom-type E-State: >SiH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssSi | Minimum atom-type E-State: >Si< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsPH2 | Minimum atom-type E-State: -PH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssPH | Minimum atom-type E-State: -PH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssP | Minimum atom-type E-State: >P- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindsssP | Minimum atom-type E-State: ->P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minddsP | Minimum atom-type E-State: -=P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssssP | Minimum atom-type E-State: ->P< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsSH | Minimum atom-type E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindS | Minimum atom-type E-State: =S | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssS | Minimum atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaaS | Minimum atom-type E-State: aSa | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindssS | Minimum atom-type E-State: >S= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minddssS | Minimum atom-type E-State: >S== | Electrotopological State Atom Type Descriptor | -6.117938009737502 |
| PaDEL | 2D | minssssssS | Minimum atom-type E-State: >S<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minSm | Minimum atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsCl | Minimum atom-type E-State: -Cl | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsGeH3 | Minimum atom-type E-State: -GeH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssGeH2 | Minimum atom-type E-State: -GeH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssGeH | Minimum atom-type E-State: >GeH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssGe | Minimum atom-type E-State: >Ge< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsAsH2 | Minimum atom-type E-State: -AsH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssAsH | Minimum atom-type E-State: -AsH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssAs | Minimum atom-type E-State: >As- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindsssAs | Minimum atom-type E-State: ->As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minddsAs | Minimum atom-type E-State: -=As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssssAs | Minimum atom-type E-State: ->As< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsSeH | Minimum atom-type E-State: -SeH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindSe | Minimum atom-type E-State: =Se | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssSe | Minimum atom-type E-State: -Se- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minaaSe | Minimum atom-type E-State: aSea | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | mindssSe | Minimum atom-type E-State: >Se= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssssSe | Minimum atom-type E-State: >Se<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minddssSe | Minimum atom-type E-State: -=Se=- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsBr | Minimum atom-type E-State: -Br | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsSnH3 | Minimum atom-type E-State: -SnH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssSnH2 | Minimum atom-type E-State: -SnH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssSnH | Minimum atom-type E-State: >SnH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssSn | Minimum atom-type E-State: >Sn< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsI | Minimum atom-type E-State: -I | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsPbH3 | Minimum atom-type E-State: -PbH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssPbH2 | Minimum atom-type E-State: -PbH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minsssPbH | Minimum atom-type E-State: >PbH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | minssssPb | Minimum atom-type E-State: >Pb< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBd | Maximum E-States for (strong) Hydrogen Bond donors | Electrotopological State Atom Type Descriptor | 0.5400687166318932 |
| PaDEL | 2D | maxwHBd | Maximum E-States for weak Hydrogen Bond donors | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBa | Maximum E-States for (strong) Hydrogen Bond acceptors | Electrotopological State Atom Type Descriptor | 11.557267184189485 |
| PaDEL | 2D | maxwHBa | Maximum E-States for weak Hydrogen Bond acceptors | Electrotopological State Atom Type Descriptor | 1.4506536727345258 |
| PaDEL | 2D | maxHBint2 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2 | Electrotopological State Atom Type Descriptor | 5.888561105003612 |
| PaDEL | 2D | maxHBint3 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBint4 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBint5 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5 | Electrotopological State Atom Type Descriptor | 6.241718455937107 |
| PaDEL | 2D | maxHBint6 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBint7 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBint8 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHBint9 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9 | Electrotopological State Atom Type Descriptor | 5.888561105003614 |
| PaDEL | 2D | maxHBint10 | Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10 | Electrotopological State Atom Type Descriptor | 6.241718455937108 |
| PaDEL | 2D | maxHsOH | Maximum atom-type H E-State: -OH | Electrotopological State Atom Type Descriptor | 0.5095115489809956 |
| PaDEL | 2D | maxHdNH | Maximum atom-type H E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHsSH | Maximum atom-type H E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHsNH2 | Maximum atom-type H E-State: -NH2 | Electrotopological State Atom Type Descriptor | 0.5400687166318932 |
| PaDEL | 2D | maxHssNH | Maximum atom-type H E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHaaNH | Maximum atom-type H E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHsNH3p | Maximum atom-type H E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHssNH2p | Maximum atom-type H E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHsssNHp | Maximum atom-type H E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHtCH | Maximum atom-type H E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHdCH2 | Maximum atom-type H E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHdsCH | Maximum atom-type H E-State: =CH- | Electrotopological State Atom Type Descriptor | 0.5848474111866969 |
| PaDEL | 2D | maxHaaCH | Maximum atom-type H E-State: :CH: | Electrotopological State Atom Type Descriptor | 0.6074800668724281 |
| PaDEL | 2D | maxHCHnX | Maximum atom-type H E-State: CHnX | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHCsats | Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHCsatu | Maximum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxHAvin | Maximum atom-type H E-State: HÂ on C vinyl bonded to C aromatic | Electrotopological State Atom Type Descriptor | 0.5848474111866969 |
| PaDEL | 2D | maxHother | Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH | Electrotopological State Atom Type Descriptor | 0.6074800668724281 |
| PaDEL | 2D | maxHmisc | Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsLi | Maximum atom-type E-State: -Li | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssBe | Maximum atom-type E-State: -Be- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssBem | Maximum atom-type E-State: >Be<-2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsBH2 | Maximum atom-type E-State: -BH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssBH | Maximum atom-type E-State: -BH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssB | Maximum atom-type E-State: -B< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssBm | Maximum atom-type E-State: >B<- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsCH3 | Maximum atom-type E-State: -CH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdCH2 | Maximum atom-type E-State: =CH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssCH2 | Maximum atom-type E-State: -CH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxtCH | Maximum atom-type E-State: #CH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdsCH | Maximum atom-type E-State: =CH- | Electrotopological State Atom Type Descriptor | 1.327354969765684 |
| PaDEL | 2D | maxaaCH | Maximum atom-type E-State: :CH: | Electrotopological State Atom Type Descriptor | 1.4506536727345258 |
| PaDEL | 2D | maxsssCH | Maximum atom-type E-State: >CH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxddC | Maximum atom-type E-State: =C= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxtsC | Maximum atom-type E-State: #C- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdssC | Maximum atom-type E-State: =C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaasC | Maximum atom-type E-State: :C:- | Electrotopological State Atom Type Descriptor | 0.1748017587018711 |
| PaDEL | 2D | maxaaaC | Maximum atom-type E-State: ::C: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssC | Maximum atom-type E-State: >C< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsNH3p | Maximum atom-type E-State: -NH3+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsNH2 | Maximum atom-type E-State: -NH2 | Electrotopological State Atom Type Descriptor | 5.533014720401987 |
| PaDEL | 2D | maxssNH2p | Maximum atom-type E-State: -NH2-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdNH | Maximum atom-type E-State: =NH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssNH | Maximum atom-type E-State: -NH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaaNH | Maximum atom-type E-State: :NH: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxtN | Maximum atom-type E-State: #N | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssNHp | Maximum atom-type E-State: >NH-+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdsN | Maximum atom-type E-State: =N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaaN | Maximum atom-type E-State: :N: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssN | Maximum atom-type E-State: >N- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxddsN | Maximum atom-type E-State: -N<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaasN | Maximum atom-type E-State: :N:- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssNp | Maximum atom-type E-State: >N<+ | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsOH | Maximum atom-type E-State: -OH | Electrotopological State Atom Type Descriptor | 9.397529743299444 |
| PaDEL | 2D | maxdO | Maximum atom-type E-State: =O | Electrotopological State Atom Type Descriptor | 11.557267184189485 |
| PaDEL | 2D | maxssO | Maximum atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaaO | Maximum atom-type E-State: :O: | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaOm | Maximum atom-type E-State: :O-0.5 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsOm | Maximum atom-type E-State: -O- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsF | Maximum atom-type E-State: -F | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsSiH3 | Maximum atom-type E-State: -SiH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssSiH2 | Maximum atom-type E-State: -SiH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssSiH | Maximum atom-type E-State: >SiH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssSi | Maximum atom-type E-State: >Si< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsPH2 | Maximum atom-type E-State: -PH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssPH | Maximum atom-type E-State: -PH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssP | Maximum atom-type E-State: >P- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdsssP | Maximum atom-type E-State: ->P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxddsP | Maximum atom-type E-State: -=P= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssssP | Maximum atom-type E-State: ->P< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsSH | Maximum atom-type E-State: -SH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdS | Maximum atom-type E-State: =S | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssS | Maximum atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaaS | Maximum atom-type E-State: aSa | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdssS | Maximum atom-type E-State: >S= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxddssS | Maximum atom-type E-State: >S== | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssssS | Maximum atom-type E-State: >S<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxSm | Maximum atom-type E-State: -S- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsCl | Maximum atom-type E-State: -Cl | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsGeH3 | Maximum atom-type E-State: -GeH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssGeH2 | Maximum atom-type E-State: -GeH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssGeH | Maximum atom-type E-State: >GeH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssGe | Maximum atom-type E-State: >Ge< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsAsH2 | Maximum atom-type E-State: -AsH2 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssAsH | Maximum atom-type E-State: -AsH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssAs | Maximum atom-type E-State: >As- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdsssAs | Maximum atom-type E-State: ->As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxddsAs | Maximum atom-type E-State: -=As= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssssAs | Maximum atom-type E-State: ->As< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsSeH | Maximum atom-type E-State: -SeH | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdSe | Maximum atom-type E-State: =Se | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssSe | Maximum atom-type E-State: -Se- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxaaSe | Maximum atom-type E-State: aSea | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxdssSe | Maximum atom-type E-State: >Se= | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssssSe | Maximum atom-type E-State: >Se<< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxddssSe | Maximum atom-type E-State: -=Se=- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsBr | Maximum atom-type E-State: -Br | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsSnH3 | Maximum atom-type E-State: -SnH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssSnH2 | Maximum atom-type E-State: -SnH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssSnH | Maximum atom-type E-State: >SnH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssSn | Maximum atom-type E-State: >Sn< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsI | Maximum atom-type E-State: -I | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsPbH3 | Maximum atom-type E-State: -PbH3 | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssPbH2 | Maximum atom-type E-State: -PbH2- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxsssPbH | Maximum atom-type E-State: >PbH- | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | maxssssPb | Maximum atom-type E-State: >Pb< | Electrotopological State Atom Type Descriptor | 0.0 |
| PaDEL | 2D | sumI | Sum of the intrinsic state values I | Electrotopological State Atom Type Descriptor | 74.64814814814815 |
| PaDEL | 2D | meanI | Mean intrinsic state values I | Electrotopological State Atom Type Descriptor | 3.11033950617284 |
| PaDEL | 2D | hmax | Maximum H E-State | Electrotopological State Atom Type Descriptor | 1.4113541899956141 |
| PaDEL | 2D | gmax | Maximum E-State | Electrotopological State Atom Type Descriptor | 11.557267184189485 |
| PaDEL | 2D | hmin | Minimum H E-State | Electrotopological State Atom Type Descriptor | 0.2695771887584858 |
| PaDEL | 2D | gmin | Minimum E-State | Electrotopological State Atom Type Descriptor | -6.117938009737502 |
| PaDEL | 2D | LipoaffinityIndex | Lipoaffinity index | Electrotopological State Atom Type Descriptor | 3.1616825405828735 |
| PaDEL | 2D | MAXDN | Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type Descriptor | 6.442012083811576 |
| PaDEL | 2D | MAXDP | Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type Descriptor | 4.557267184189484 |
| PaDEL | 2D | DELS | Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type Descriptor | 56.18031532832159 |
| PaDEL | 2D | MAXDN2 | Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type Descriptor | 5.441153391912319 |
| PaDEL | 2D | MAXDP2 | Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type Descriptor | 4.4018030781080935 |
| PaDEL | 2D | DELS2 | Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777. | Electrotopological State Atom Type Descriptor | 54.19622753682638 |
| PaDEL | 2D | ETA_Alpha | Sum of alpha values of all non-hydrogen vertices of a molecule | Extended Topochemical Atom Descriptor | 11.46664 |
| PaDEL | 2D | ETA_AlphaP | Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size | Extended Topochemical Atom Descriptor | 0.47778 |
| PaDEL | 2D | ETA_dAlpha_A | A measure of count of non-hydrogen heteroatoms | Extended Topochemical Atom Descriptor | 0.0 |
| PaDEL | 2D | ETA_dAlpha_B | A measure of count of hydrogen bond acceptor atoms and/or polar surface area | Extended Topochemical Atom Descriptor | 0.02222 |
| PaDEL | 2D | ETA_Epsilon_1 | A measure of electronegative atom count | Extended Topochemical Atom Descriptor | 0.70877 |
| PaDEL | 2D | ETA_Epsilon_2 | A measure of electronegative atom count | Extended Topochemical Atom Descriptor | 0.94722 |
| PaDEL | 2D | ETA_Epsilon_3 | A measure of electronegative atom count | Extended Topochemical Atom Descriptor | 0.43714 |
| PaDEL | 2D | ETA_Epsilon_4 | A measure of electronegative atom count | Extended Topochemical Atom Descriptor | 0.59872 |
| PaDEL | 2D | ETA_Epsilon_5 | A measure of electronegative atom count | Extended Topochemical Atom Descriptor | 0.81778 |
| PaDEL | 2D | ETA_dEpsilon_A | A measure of contribution of unsaturation and electronegative atom count | Extended Topochemical Atom Descriptor | 0.27163 |
| PaDEL | 2D | ETA_dEpsilon_B | A measure of contribution of unsaturation | Extended Topochemical Atom Descriptor | 0.11005 |
| PaDEL | 2D | ETA_dEpsilon_C | A measure of contribution of electronegativity | Extended Topochemical Atom Descriptor | -0.16158 |
| PaDEL | 2D | ETA_dEpsilon_D | A measure of contribution of hydrogen bond donor atoms | Extended Topochemical Atom Descriptor | 0.12944 |
| PaDEL | 2D | ETA_Psi_1 | A measure of hydrogen bonding propensity of the molecules and/or polar surface area | Extended Topochemical Atom Descriptor | 0.5044 |
| PaDEL | 2D | ETA_dPsi_A | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom Descriptor | 0.20989 |
| PaDEL | 2D | ETA_dPsi_B | A measure of hydrogen bonding propensity of the molecules | Extended Topochemical Atom Descriptor | 0.0 |
| PaDEL | 2D | ETA_Shape_P | Shape index P | Extended Topochemical Atom Descriptor | 0.24418 |
| PaDEL | 2D | ETA_Shape_Y | Shape index Y | Extended Topochemical Atom Descriptor | 0.26163 |
| PaDEL | 2D | ETA_Shape_X | Shape index X | Extended Topochemical Atom Descriptor | 0.14535 |
| PaDEL | 2D | ETA_Beta | A measure of electronic features of the molecule | Extended Topochemical Atom Descriptor | 33.5 |
| PaDEL | 2D | ETA_BetaP | A measure of electronic features of the molecule relative to molecular size | Extended Topochemical Atom Descriptor | 1.39583 |
| PaDEL | 2D | ETA_Beta_s | A measure of electronegative atom count of the molecule | Extended Topochemical Atom Descriptor | 14.5 |
| PaDEL | 2D | ETA_BetaP_s | A measure of electronegative atom count of the molecule relative to molecular size | Extended Topochemical Atom Descriptor | 0.60417 |
| PaDEL | 2D | ETA_Beta_ns | A measure of electron-richness of the molecule | Extended Topochemical Atom Descriptor | 19.0 |
| PaDEL | 2D | ETA_BetaP_ns | A measure of electron-richness of the molecule relative to molecular size | Extended Topochemical Atom Descriptor | 0.79167 |
| PaDEL | 2D | ETA_dBeta | A measure of relative unsaturation content | Extended Topochemical Atom Descriptor | 4.5 |
| PaDEL | 2D | ETA_dBetaP | A measure of relative unsaturation content relative to molecular size | Extended Topochemical Atom Descriptor | 0.1875 |
| PaDEL | 2D | ETA_Beta_ns_d | A measure of lone electrons entering into resonance | Extended Topochemical Atom Descriptor | 1.0 |
| PaDEL | 2D | ETA_BetaP_ns_d | A measure of lone electrons entering into resonance relative to molecular size | Extended Topochemical Atom Descriptor | 0.04167 |
| PaDEL | 2D | ETA_Eta | Composite index Eta | Extended Topochemical Atom Descriptor | 15.85559 |
| PaDEL | 2D | ETA_EtaP | Composite index Eta relative to molecular size | Extended Topochemical Atom Descriptor | 0.66065 |
| PaDEL | 2D | ETA_Eta_R | Composite index Eta for reference alkane | Extended Topochemical Atom Descriptor | 45.35397 |
| PaDEL | 2D | ETA_Eta_F | Functionality index EtaF | Extended Topochemical Atom Descriptor | 29.49837 |
| PaDEL | 2D | ETA_EtaP_F | Functionality index EtaF relative to molecular size | Extended Topochemical Atom Descriptor | 1.2291 |
| PaDEL | 2D | ETA_Eta_L | Local index Eta_local | Extended Topochemical Atom Descriptor | 4.39065 |
| PaDEL | 2D | ETA_EtaP_L | Local index Eta_local relative to molecular size | Extended Topochemical Atom Descriptor | 0.18294 |
| PaDEL | 2D | ETA_Eta_R_L | Local index Eta_local for reference alkane | Extended Topochemical Atom Descriptor | 10.98116 |
| PaDEL | 2D | ETA_Eta_F_L | Local functionality contribution EtaF_local | Extended Topochemical Atom Descriptor | 6.59052 |
| PaDEL | 2D | ETA_EtaP_F_L | Local functionality contribution EtaF_local relative to molecular size | Extended Topochemical Atom Descriptor | 0.2746 |
| PaDEL | 2D | ETA_Eta_B | Branching index EtaB | Extended Topochemical Atom Descriptor | 0.93284 |
| PaDEL | 2D | ETA_EtaP_B | Branching index EtaB relative to molecular size | Extended Topochemical Atom Descriptor | 0.03887 |
| PaDEL | 2D | ETA_Eta_B_RC | Branching index EtaB (with ring correction) | Extended Topochemical Atom Descriptor | 1.10484 |
| PaDEL | 2D | ETA_EtaP_B_RC | Branching index EtaB (with ring correction) relative to molecular size | Extended Topochemical Atom Descriptor | 0.04603 |
| PaDEL | 2D | FMF | Complexity of a molecule | FMFDescriptor | 0.3684210526315789 |
| PaDEL | 2D | fragC | Complexity of a system | PaDEL Fragment Complexity Descriptor | 73.1 |
| PaDEL | 2D | nHBAcc | Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm) | PaDEL HBond Acceptor Count Descriptor | 8 |
| PaDEL | 2D | nHBAcc2 | Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine) | PaDEL HBond Acceptor Count Descriptor | 8 |
| PaDEL | 2D | nHBAcc3 | Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine) | PaDEL HBond Acceptor Count Descriptor | 8 |
| PaDEL | 2D | nHBAcc_Lipinski | Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen) | PaDEL HBond Acceptor Count Descriptor | 8 |
| PaDEL | 2D | nHBDon | Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm) | PaDEL HBond Donor Count Descriptor | 4 |
| PaDEL | 2D | 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 | 6 |
| PaDEL | 2D | HybRatio | Fraction of sp3 carbons to sp2 carbons | Hybridization Ratio Descriptor | 0.0 |
| PaDEL | 2D | IC0 | Information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 1.9290929654978 |
| PaDEL | 2D | IC1 | Information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 3.3660913291191936 |
| PaDEL | 2D | IC2 | Information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 3.787143960698141 |
| PaDEL | 2D | IC3 | Information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 4.0374011976541135 |
| PaDEL | 2D | IC4 | Information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 4.0374011976541135 |
| PaDEL | 2D | IC5 | Information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 4.0374011976541135 |
| PaDEL | 2D | TIC0 | Total information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 73.3055326889164 |
| PaDEL | 2D | TIC1 | Total information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 127.91147050652935 |
| PaDEL | 2D | TIC2 | Total information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 143.91147050652935 |
| PaDEL | 2D | TIC3 | Total information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 153.42124551085632 |
| PaDEL | 2D | TIC4 | Total information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 153.42124551085632 |
| PaDEL | 2D | TIC5 | Total information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 153.42124551085632 |
| PaDEL | 2D | SIC0 | Structural information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 0.3675913892781586 |
| PaDEL | 2D | SIC1 | Structural information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 0.6414134571211773 |
| PaDEL | 2D | SIC2 | Structural information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 0.7216456307745556 |
| PaDEL | 2D | SIC3 | Structural information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 0.7693325007465378 |
| PaDEL | 2D | SIC4 | Structural information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 0.7693325007465378 |
| PaDEL | 2D | SIC5 | Structural information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 0.7693325007465378 |
| PaDEL | 2D | CIC0 | Complementary information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 3.3188345479457855 |
| PaDEL | 2D | CIC1 | Complementary information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 1.8818361843243916 |
| PaDEL | 2D | CIC2 | Complementary information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 1.4607835527454442 |
| PaDEL | 2D | CIC3 | Complementary information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 1.2105263157894717 |
| PaDEL | 2D | CIC4 | Complementary information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 1.2105263157894717 |
| PaDEL | 2D | CIC5 | Complementary information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 1.2105263157894717 |
| PaDEL | 2D | BIC0 | Bond information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 0.3418040610235322 |
| PaDEL | 2D | BIC1 | Bond information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 0.5964169206185163 |
| PaDEL | 2D | BIC2 | Bond information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 0.6710206343598039 |
| PaDEL | 2D | BIC3 | Bond information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 0.7153621676202325 |
| PaDEL | 2D | BIC4 | Bond information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 0.7153621676202325 |
| PaDEL | 2D | BIC5 | Bond information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 0.7153621676202325 |
| PaDEL | 2D | MIC0 | Modified information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 23.90798899611534 |
| PaDEL | 2D | MIC1 | Modified information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 36.147481703525514 |
| PaDEL | 2D | MIC2 | Modified information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 39.32270042104853 |
| PaDEL | 2D | MIC3 | Modified information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 39.574915928891926 |
| PaDEL | 2D | MIC4 | Modified information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 39.57491592889191 |
| PaDEL | 2D | MIC5 | Modified information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 39.57491592889192 |
| PaDEL | 2D | ZMIC0 | Z-modified information content index (neighborhood symmetry of 0-order) | Information Content Descriptor | 82.47918027059042 |
| PaDEL | 2D | ZMIC1 | Z-modified information content index (neighborhood symmetry of 1-order) | Information Content Descriptor | 56.271187593570374 |
| PaDEL | 2D | ZMIC2 | Z-modified information content index (neighborhood symmetry of 2-order) | Information Content Descriptor | 48.36701464281472 |
| PaDEL | 2D | ZMIC3 | Z-modified information content index (neighborhood symmetry of 3-order) | Information Content Descriptor | 47.18565647711251 |
| PaDEL | 2D | ZMIC4 | Z-modified information content index (neighborhood symmetry of 4-order) | Information Content Descriptor | 47.185656477112495 |
| PaDEL | 2D | ZMIC5 | Z-modified information content index (neighborhood symmetry of 5-order) | Information Content Descriptor | 47.1856564771125 |
| PaDEL | 2D | Kier1 | First kappa shape index | Kappa Shape Indices Descriptor | 20.3136 |
| PaDEL | 2D | Kier2 | Second kappa shape index | Kappa Shape Indices Descriptor | 7.7091412742382275 |
| PaDEL | 2D | Kier3 | Third kappa (κ) shape index | Kappa Shape Indices Descriptor | 5.497025419145484 |
| PaDEL | 2D | nAtomLC | Number of atoms in the largest chain | Largest Chain Descriptor | 3 |
| PaDEL | 2D | nAtomP | Number of atoms in the largest pi system | Largest Pi System Descriptor | 24 |
| PaDEL | 2D | nAtomLAC | Number of atoms in the longest aliphatic chain | Longest Aliphatic Chain Descriptor | 2 |
| PaDEL | 2D | MLogP | Mannhold LogP | Mannhold Log PDescriptor | 1.9 |
| PaDEL | 2D | McGowan_Volume | McGowan characteristic volume | Mc Gowan Volume Descriptor | 2.441799999999999 |
| PaDEL | 2D | MDEC-11 | Molecular distance edge between all primary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEC-12 | Molecular distance edge between all primary and secondary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEC-13 | Molecular distance edge between all primary and tertiary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEC-14 | Molecular distance edge between all primary and quaternary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEC-22 | Molecular distance edge between all secondary carbons | MDEDescriptor | 8.41334789175889 |
| PaDEL | 2D | MDEC-23 | Molecular distance edge between all secondary and tertiary carbons | MDEDescriptor | 16.758730322333506 |
| PaDEL | 2D | MDEC-24 | Molecular distance edge between all secondary and quaternary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEC-33 | Molecular distance edge between all tertiary carbons | MDEDescriptor | 4.301377940831627 |
| PaDEL | 2D | MDEC-34 | Molecular distance edge between all tertiary and quaternary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEC-44 | Molecular distance edge between all quaternary carbons | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEO-11 | Molecular distance edge between all primary oxygens | MDEDescriptor | 3.041821709466029 |
| PaDEL | 2D | MDEO-12 | Molecular distance edge between all primary and secondary oxygens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEO-22 | Molecular distance edge between all secondary oxygens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEN-11 | Molecular distance edge between all primary nitrogens | MDEDescriptor | 0.09090909090909091 |
| PaDEL | 2D | MDEN-12 | Molecular distance edge between all primary and secondary nitrogens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEN-13 | Molecular distance edge between all primary and tertiary niroqens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEN-22 | Molecular distance edge between all secondary nitroqens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEN-23 | Molecular distance edge between all secondary and tertiary nitrogens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MDEN-33 | Molecular distance edge between all tertiary nitrogens | MDEDescriptor | 0.0 |
| PaDEL | 2D | MLFER_A | Overall or summation solute hydrogen bond acidity | MLFERDescriptor | 0.497 |
| PaDEL | 2D | MLFER_BH | Overall or summation solute hydrogen bond basicity | MLFERDescriptor | 2.5890000000000004 |
| PaDEL | 2D | MLFER_BO | Overall or summation solute hydrogen bond basicity | MLFERDescriptor | 2.724 |
| PaDEL | 2D | MLFER_S | Combined dipolarity/polarizability | MLFERDescriptor | 5.2330000000000005 |
| PaDEL | 2D | MLFER_E | Excessive molar refraction | MLFERDescriptor | 3.0860000000000003 |
| PaDEL | 2D | MLFER_L | Solute gas-hexadecane partition coefficient | MLFERDescriptor | 13.904000000000002 |
| PaDEL | 2D | MPC2 | Molecular path count of order 2 | Path Count Descriptor | 38.0 |
| PaDEL | 2D | MPC3 | Molecular path count of order 3 | Path Count Descriptor | 43.0 |
| PaDEL | 2D | MPC4 | Molecular path count of order 4 | Path Count Descriptor | 54.0 |
| PaDEL | 2D | MPC5 | Molecular path count of order 5 | Path Count Descriptor | 66.0 |
| PaDEL | 2D | MPC6 | Molecular path count of order 6 | Path Count Descriptor | 56.0 |
| PaDEL | 2D | MPC7 | Molecular path count of order 7 | Path Count Descriptor | 61.0 |
| PaDEL | 2D | MPC8 | Molecular path count of order 8 | Path Count Descriptor | 58.0 |
| PaDEL | 2D | MPC9 | Molecular path count of order 9 | Path Count Descriptor | 65.0 |
| PaDEL | 2D | MPC10 | Molecular path count of order 10 | Path Count Descriptor | 62.0 |
| PaDEL | 2D | TPC | Total path count (up to order 10) | Path Count Descriptor | 552.0 |
| PaDEL | 2D | piPC1 | Conventional bond order ID number of order 1 (ln(1+x) | Path Count Descriptor | 3.6109179126442243 |
| PaDEL | 2D | piPC2 | Conventional bond order ID number of order 2 (ln(1+x) | Path Count Descriptor | 4.330733340286331 |
| PaDEL | 2D | piPC3 | Conventional bond order ID number of order 3 (ln(1+x) | Path Count Descriptor | 4.749270529961848 |
| PaDEL | 2D | piPC4 | Conventional bond order ID number of order 4 (ln(1+x) | Path Count Descriptor | 5.311973692995522 |
| PaDEL | 2D | piPC5 | Conventional bond order ID number of order 5 (ln(1+x) | Path Count Descriptor | 5.873173569971164 |
| PaDEL | 2D | piPC6 | Conventional bond order ID number of order 6 (ln(1+x) | Path Count Descriptor | 5.991464547107982 |
| PaDEL | 2D | piPC7 | Conventional bond order ID number of order 7 (ln(1+x) | Path Count Descriptor | 6.380016599085163 |
| PaDEL | 2D | piPC8 | Conventional bond order ID number of order 8 (ln(1+x) | Path Count Descriptor | 6.568867627593939 |
| PaDEL | 2D | piPC9 | Conventional bond order ID number of order 9 (ln(1+x) | Path Count Descriptor | 7.070405449867384 |
| PaDEL | 2D | piPC10 | Conventional bond order ID number of order 10 (ln(1+x) | Path Count Descriptor | 7.359069723324582 |
| PaDEL | 2D | TpiPC | Total conventional bond order (up to order 10) (ln(1+x)) | Path Count Descriptor | 8.56619761834405 |
| PaDEL | 2D | R_TpiPCTPC | Ratio of total conventional bond order (up to order 10) with total path count (up to order 10) | Path Count Descriptor | 9.511096014492754 |
| PaDEL | 2D | PetitjeanNumber | Petitjean number | Petitjean Number Descriptor | 0.45454545454545453 |
| PaDEL | 2D | nRing | Number of rings | Ring Count Descriptor | 2.0 |
| PaDEL | 2D | n3Ring | Number of 3-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n4Ring | Number of 4-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n5Ring | Number of 5-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n6Ring | Number of 6-membered rings | Ring Count Descriptor | 2.0 |
| PaDEL | 2D | n7Ring | Number of 7-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n8Ring | Number of 8-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n9Ring | Number of 9-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n10Ring | Number of 10-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n11Ring | Number of 11-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n12Ring | Number of 12-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nG12Ring | Number of >12-membered rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nFRing | Number of fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF4Ring | Number of 4-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF5Ring | Number of 5-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF6Ring | Number of 6-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF7Ring | Number of 7-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF8Ring | Number of 8-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF9Ring | Number of 9-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF10Ring | Number of 10-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF11Ring | Number of 11-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF12Ring | Number of 12-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nFG12Ring | Number of >12-membered fused rings | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nTRing | Number of rings (includes counts from fused rings) | Ring Count Descriptor | 2.0 |
| PaDEL | 2D | nT4Ring | Number of 4-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT5Ring | Number of 5-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT6Ring | Number of 6-membered rings (includes counts from fused rings) | Ring Count Descriptor | 2.0 |
| PaDEL | 2D | nT7Ring | Number of 7-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT8Ring | Number of 8-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT9Ring | Number of 9-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT10Ring | Number of 10-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT11Ring | Number of 11-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT12Ring | Number of 12-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nTG12Ring | Number of >12-membered rings (includes counts from fused rings) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nHeteroRing | Number of rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n3HeteroRing | Number of 3-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n4HeteroRing | Number of 4-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n5HeteroRing | Number of 5-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n6HeteroRing | Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n7HeteroRing | Number of 7-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n8HeteroRing | Number of 8-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n9HeteroRing | Number of 9-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n10HeteroRing | Number of 10-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n11HeteroRing | Number of 11-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | n12HeteroRing | Number of 12-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nG12HeteroRing | Number of >12-membered rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nFHeteroRing | Number of fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF4HeteroRing | Number of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF5HeteroRing | Number of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF6HeteroRing | Number of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF7HeteroRing | Number of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF8HeteroRing | Number of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF9HeteroRing | Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF10HeteroRing | Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF11HeteroRing | Number of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nF12HeteroRing | Number of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nFG12HeteroRing | Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nTHeteroRing | Number of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT4HeteroRing | Number of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT5HeteroRing | Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT6HeteroRing | Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT7HeteroRing | Number of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT8HeteroRing | Number of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT9HeteroRing | Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT10HeteroRing | Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT11HeteroRing | Number of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nT12HeteroRing | Number of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nTG12HeteroRing | Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens) | Ring Count Descriptor | 0.0 |
| PaDEL | 2D | nRotB | Number of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count Descriptor | 4.0 |
| PaDEL | 2D | RotBFrac | Fraction of rotatable bonds, excluding terminal bonds | PaDEL Rotatable Bonds Count Descriptor | 0.16 |
| PaDEL | 2D | nRotBt | Number of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count Descriptor | 8.0 |
| PaDEL | 2D | RotBtFrac | Fraction of rotatable bonds, including terminal bonds | PaDEL Rotatable Bonds Count Descriptor | 0.32 |
| PaDEL | 2D | topoRadius | Topological radius (minimum atom eccentricity) | Topological Descriptor | 6.0 |
| PaDEL | 2D | topoDiameter | Topological diameter (maximum atom eccentricity) | Topological Descriptor | 11.0 |
| PaDEL | 2D | topoShape | Petitjean topological shape index | Topological Descriptor | 0.8333333333333334 |
| PaDEL | 2D | GGI1 | Topological charge index of order 1 | Topological Charge Descriptor | 8.5 |
| PaDEL | 2D | GGI2 | Topological charge index of order 2 | Topological Charge Descriptor | 3.777777777777777 |
| PaDEL | 2D | GGI3 | Topological charge index of order 3 | Topological Charge Descriptor | 2.375 |
| PaDEL | 2D | GGI4 | Topological charge index of order 4 | Topological Charge Descriptor | 1.9822222222222234 |
| PaDEL | 2D | GGI5 | Topological charge index of order 5 | Topological Charge Descriptor | 0.9444444444444438 |
| PaDEL | 2D | GGI6 | Topological charge index of order 6 | Topological Charge Descriptor | 0.5289795918367349 |
| PaDEL | 2D | GGI7 | Topological charge index of order 7 | Topological Charge Descriptor | 0.5486111111111112 |
| PaDEL | 2D | GGI8 | Topological charge index of order 8 | Topological Charge Descriptor | 0.5346434870244389 |
| PaDEL | 2D | GGI9 | Topological charge index of order 9 | Topological Charge Descriptor | 0.2537500000000001 |
| PaDEL | 2D | GGI10 | Topological charge index of order 10 | Topological Charge Descriptor | 0.04122028364452607 |
| PaDEL | 2D | JGI1 | Mean topological charge index of order 1 | Topological Charge Descriptor | 0.34 |
| PaDEL | 2D | JGI2 | Mean topological charge index of order 2 | Topological Charge Descriptor | 0.09941520467836255 |
| PaDEL | 2D | JGI3 | Mean topological charge index of order 3 | Topological Charge Descriptor | 0.06418918918918919 |
| PaDEL | 2D | JGI4 | Mean topological charge index of order 4 | Topological Charge Descriptor | 0.055061728395061765 |
| PaDEL | 2D | JGI5 | Mean topological charge index of order 5 | Topological Charge Descriptor | 0.029513888888888867 |
| PaDEL | 2D | JGI6 | Mean topological charge index of order 6 | Topological Charge Descriptor | 0.02404452690166977 |
| PaDEL | 2D | JGI7 | Mean topological charge index of order 7 | Topological Charge Descriptor | 0.020318930041152265 |
| PaDEL | 2D | JGI8 | Mean topological charge index of order 8 | Topological Charge Descriptor | 0.019094410250872818 |
| PaDEL | 2D | JGI9 | Mean topological charge index of order 9 | Topological Charge Descriptor | 0.011534090909090912 |
| PaDEL | 2D | JGI10 | Mean topological charge index of order 10 | Topological Charge Descriptor | 0.0051525354555657585 |
| PaDEL | 2D | JGT | Global topological charge index | Topological Charge Descriptor | 0.6683245047098538 |
| PaDEL | 2D | SpMax_D | Leading eigenvalue from topological distance matrix | Topological Distance Matrix Descriptor | 115.62113568766323 |
| PaDEL | 2D | SpDiam_D | Spectral diameter from topological distance matrix | Topological Distance Matrix Descriptor | 171.76512851769496 |
| PaDEL | 2D | SpAD_D | Spectral absolute deviation from topological distance matrix | Topological Distance Matrix Descriptor | 231.2422713753265 |
| PaDEL | 2D | SpMAD_D | Spectral mean absolute deviation from topological distance matrix | Topological Distance Matrix Descriptor | 9.635094640638602 |
| PaDEL | 2D | EE_D | Estrada-like index from topological distance matrix | Topological Distance Matrix Descriptor | 115.62113568766323 |
| PaDEL | 2D | VE1_D | Coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix Descriptor | 5.551115123125783E-16 |
| PaDEL | 2D | VE2_D | Average coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix Descriptor | 2.312964634635743E-17 |
| PaDEL | 2D | VE3_D | Logarithmic coefficient sum of the last eigenvector from topological distance matrix | Topological Distance Matrix Descriptor | -84.30567037738321 |
| PaDEL | 2D | VR1_D | Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix Descriptor | 162.7847531739295 |
| PaDEL | 2D | VR2_D | Normalized Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix Descriptor | 6.782698048913729 |
| PaDEL | 2D | VR3_D | Logarithmic Randic-like eigenvector-based index from topological distance matrix | Topological Distance Matrix Descriptor | 12.221829109103675 |
| PaDEL | 2D | TopoPSA | Topological polar surface area | TPSADescriptor | 177.54 |
| PaDEL | 2D | 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] | VABCDescriptor | 297.4850438906342 |
| PaDEL | 2D | VAdjMat | Vertex adjacency information (magnitude) | VAdj Ma Descriptor | 5.584962500721157 |
| PaDEL | 2D | MWC2 | Molecular walk count of order 2 (ln(1+x) | Walk Count Descriptor | 4.844187086458591 |
| PaDEL | 2D | MWC3 | Molecular walk count of order 3 (ln(1+x) | Walk Count Descriptor | 5.666426688112432 |
| PaDEL | 2D | MWC4 | Molecular walk count of order 4 (ln(1+x) | Walk Count Descriptor | 6.577861357721047 |
| PaDEL | 2D | MWC5 | Molecular walk count of order 5 (ln(1+x) | Walk Count Descriptor | 7.428333194190806 |
| PaDEL | 2D | MWC6 | Molecular walk count of order 6 (ln(1+x) | Walk Count Descriptor | 8.331586243630754 |
| PaDEL | 2D | MWC7 | Molecular walk count of order 7 (ln(1+x) | Walk Count Descriptor | 9.193499354780156 |
| PaDEL | 2D | MWC8 | Molecular walk count of order 8 (ln(1+x) | Walk Count Descriptor | 10.090921021216259 |
| PaDEL | 2D | MWC9 | Molecular walk count of order 9 (ln(1+x) | Walk Count Descriptor | 10.95882692897077 |
| PaDEL | 2D | MWC10 | Molecular walk count of order 10 (ln(1+x) | Walk Count Descriptor | 11.852556991489704 |
| PaDEL | 2D | TWC | Total walk count (up to order 10) | Walk Count Descriptor | 123.94419886657052 |
| PaDEL | 2D | SRW2 | Self-returning walk count of order 2 (ln(1+x) | Walk Count Descriptor | 3.9318256327243257 |
| PaDEL | 2D | SRW3 | Self-returning walk count of order 3 (ln(1+x) | Walk Count Descriptor | 0.0 |
| PaDEL | 2D | SRW4 | Self-returning walk count of order 4 (ln(1+x) | Walk Count Descriptor | 5.313205979041787 |
| PaDEL | 2D | SRW5 | Self-returning walk count of order 5 (ln(1+x) | Walk Count Descriptor | 0.0 |
| PaDEL | 2D | SRW6 | Self-returning walk count of order 6 (ln(1+x) | Walk Count Descriptor | 6.863803391452954 |
| PaDEL | 2D | SRW7 | Self-returning walk count of order 7 (ln(1+x) | Walk Count Descriptor | 0.0 |
| PaDEL | 2D | SRW8 | Self-returning walk count of order 8 (ln(1+x) | Walk Count Descriptor | 8.495152060539358 |
| PaDEL | 2D | SRW9 | Self-returning walk count of order 9 (ln(1+x) | Walk Count Descriptor | 0.0 |
| PaDEL | 2D | SRW10 | Self-returning walk count of order 10 (ln(1+x) | Walk Count Descriptor | 10.171642709679686 |
| PaDEL | 2D | TSRW | Total self-return walk count (up to order 10) (ln(1+x)) | Walk Count Descriptor | 10.3819862463277 |
| PaDEL | 2D | MW | Molecular weight | PaDEL Weight Descriptor | 370.02932816800035 |
| PaDEL | 2D | AMW | Average molecular weight (Molecular weight / Total number of atoms) | PaDEL Weight Descriptor | 9.737613899157903 |
| PaDEL | 2D | WTPT-1 | Molecular ID | PaDEL Weighted Path Descriptor | 47.271210968380785 |
| PaDEL | 2D | WTPT-2 | Molecular ID / number of atoms | PaDEL Weighted Path Descriptor | 1.9696337903491994 |
| PaDEL | 2D | WTPT-3 | Sum of path lengths starting from heteroatoms | PaDEL Weighted Path Descriptor | 25.917622895894 |
| PaDEL | 2D | WTPT-4 | Sum of path lengths starting from oxygens | PaDEL Weighted Path Descriptor | 14.311015334257908 |
| PaDEL | 2D | WTPT-5 | Sum of path lengths starting from nitrogens | PaDEL Weighted Path Descriptor | 5.06593067213082 |
| PaDEL | 2D | WPATH | Weiner path number | Wiener Numbers Descriptor | 1350.0 |
| PaDEL | 2D | WPOL | Weiner polarity number | Wiener Numbers Descriptor | 37.0 |
| PaDEL | 2D | XLogP | XLogP | XLog PDescriptor | 0.06999999999999984 |
| PaDEL | 2D | Zagreb | Sum of the squares of atom degree over all heavy atoms i | Zagreb Index Descriptor | 126.0 |
| RDKit | 3D | Asphericity | Molecular asphericity | Geometrical descriptor | 0.3493364295892826 |
| RDKit | 2D | BalabanJ | Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). | Topological descriptor | 2.586773510100684 |
| RDKit | 2D | BertzCT | A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). | Topological descriptor | 943.725349530695 |
| RDKit | 2D | CalcNumBridgeheadAtoms | Number of bridgehead atoms | Topological descriptor | 0.0 |
| RDKit | 2D | CalcNumSpiroAtoms | Number of spiro atoms | Topological descriptor | 0.0 |
| RDKit | 2D | Chi0 | From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 18.12095586463014 |
| RDKit | 2D | Chi0n | Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 12.117419625679355 |
| RDKit | 2D | Chi0v | From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 13.750412787534808 |
| RDKit | 2D | Chi1 | From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 10.981200378874176 |
| RDKit | 2D | Chi1n | Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 6.404164943938397 |
| RDKit | 2D | Chi1v | From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 9.284291601539676 |
| RDKit | 2D | Chi2n | Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 4.877992956996347 |
| RDKit | 2D | Chi2v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 7.657911127563875 |
| RDKit | 2D | Chi3n | Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 3.073504421463198 |
| RDKit | 2D | Chi3v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 4.892237411955775 |
| RDKit | 2D | Chi4n | Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). | Connectivity descriptor | 2.0036409697448168 |
| RDKit | 2D | Chi4v | From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) | Connectivity descriptor | 3.4415500589030965 |
| RDKit | 3D | Eccentricity | Molecular eccentricity | Geometrical descriptor | 0.9490482943187138 |
| RDKit | 2D | EState_VSA1 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 30.027220669102654 |
| RDKit | 2D | EState_VSA10 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 25.9410937160386 |
| RDKit | 2D | EState_VSA11 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 0.0 |
| RDKit | 2D | EState_VSA2 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 22.501675532761116 |
| RDKit | 2D | EState_VSA3 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 0.0 |
| RDKit | 2D | EState_VSA4 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 12.13273413692322 |
| RDKit | 2D | EState_VSA5 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 36.417508487514205 |
| RDKit | 2D | EState_VSA6 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 0.0 |
| RDKit | 2D | EState_VSA7 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 0.0 |
| RDKit | 2D | EState_VSA8 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 0.0 |
| RDKit | 2D | EState_VSA9 | MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). | MOE-type descriptor | 11.46733495432437 |
| RDKit | 2D | ExactMolWt | The molecule's exact molecular weight. | Molecular property descriptor | 370.02932816799995 |
| RDKit | 2D | FpDensityMorgan1 | Morgan fingerprint density | Topological descriptor | 0.7083333333333334 |
| RDKit | 2D | FpDensityMorgan2 | Morgan fingerprint density | Topological descriptor | 1.0416666666666667 |
| RDKit | 2D | FpDensityMorgan3 | Morgan fingerprint density | Topological descriptor | 1.3333333333333333 |
| RDKit | 1D | fr_Al_COO | Number of aliphatic carboxylic acids | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Al_OH | Number of aliphatic hydroxyl groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Al_OH_noTert | Number of aliphatic hydroxyl groups excluding tert-OH | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_aldehyde | Number of aldehydes | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_alkyl_carbamate | Number of alkyl carbamates (subject to hydrolysis) | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_alkyl_halide | Number of alkyl halides | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_allylic_oxid | Number of allylic oxidation sites excluding steroid dienone | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_amide | Number of amides | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_amidine | Number of amidine groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_aniline | Number of anilines | Constitutional descriptor | 2.0 |
| RDKit | 1D | fr_Ar_COO | Number of Aromatic carboxylic acide | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Ar_N | Number of aromatic nitrogens | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Ar_NH | Number of aromatic amines | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Ar_OH | Number of aromatic hydroxyl groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_ArN | Number of N functional groups attached to aromatics | Constitutional descriptor | 2.0 |
| RDKit | 1D | fr_aryl_methyl | Number of aryl methyl sites for hydroxylation | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_azide | Number of azide groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_azo | Number of azo groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_barbitur | Number of barbiturate groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_benzene | Number of benzene rings | Constitutional descriptor | 2.0 |
| RDKit | 1D | fr_benzodiazepine | Number of benzodiazepines with no additional fused rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_bicyclic | Bicyclic | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_C_O | Number of carbonyl O | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_C_O_noCOO | Number of carbonyl O, excluding COOH | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_C_S | Number of thiocarbonyl | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_COO | Number of carboxylic acids | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_COO2 | Number of carboxylic acids | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_diazo | Number of diazo groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_dihydropyridine | Number of dihydropyridines | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_epoxide | Number of epoxide rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_ester | Number of esters | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_ether | Number of ether oxygens | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_furan | Number of furan rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_guanido | Number of guanidine groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_halogen | Number of halogens | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_hdrzine | Number of hydrazine groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_hdrzone | Number of hydrazone groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_HOCCN | Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_imidazole | Number of imidazole rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_imide | Number of imide groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Imine | Number of Imines | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_isocyan | Number of isocyanates | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_isothiocyan | Number of isothiocyanates | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_ketone | Number of ketones | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_ketone_Topliss | Number of ketones excluding diaryl, a,b-unsat. | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_lactam | Number of beta lactams | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_lactone | Number of cyclic esters (lactones) | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_methoxy | Number of methoxy groups -OCH3 | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_morpholine | Number of morpholine rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_N_O | Number of hydroxylamine groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Ndealkylation1 | Number of XCCNR groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_Ndealkylation2 | Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_NH0 | Number of Tertiary amines | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_NH1 | Number of Secondary amines | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_NH2 | Number of Primary amines | Constitutional descriptor | 2.0 |
| RDKit | 1D | fr_Nhpyrrole | Number of H-pyrrole nitrogens | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_nitrile | Number of nitriles | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_nitro | Number of nitro groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_nitro_arom | Number of nitro benzene ring substituents | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_nitro_arom_nonortho | Number of non-ortho nitro benzene ring substituents | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_nitroso | Number of nitroso groups, excluding NO2 | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_oxazole | Number of oxazole rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_oxime | Number of oxime groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_para_hydroxylation | Number of para-hydroxylation sites | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_phenol | Number of phenols | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_phenol_noOrthoHbond | Number of phenolic OH excluding ortho intramolecular Hbond substituents | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_phos_acid | Number of phosphoric acid groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_phos_ester | Number of phosphoric ester groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_piperdine | Number of piperdine rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_piperzine | Number of piperzine rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_priamide | Number of primary amides | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_prisulfonamd | Number of primary sulfonamides | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_pyridine | Number of pyridine rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_quatN | Number of quarternary nitrogens | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_SH | Number of thiol groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_sulfide | Number of thioether | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_sulfonamd | Number of sulfonamides | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_sulfone | Number of sulfone groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_term_acetylene | Number of terminal acetylenes | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_tetrazole | Number of tetrazole rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_thiazole | Number of thiazole rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_thiocyan | Number of thiocyanates | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_thiophene | Number of thiophene rings | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_unbrch_alkane | Number of unbranched alkanes of at least 4 members | Constitutional descriptor | 0.0 |
| RDKit | 1D | fr_urea | Number of urea groups | Constitutional descriptor | 0.0 |
| RDKit | 1D | FractionCSP3 | The fraction of C atoms that are SP3 hybridized. | Constitutional descriptor | 0.0 |
| RDKit | 2D | HallKierAlpha | The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). | Topological descriptor | -2.3999999999999995 |
| RDKit | 1D | HeavyAtomCount | Number of heavy atoms of a molecule. | Constitutional descriptor | 24.0 |
| RDKit | 1D | HeavyAtomMolWt | The average molecular weight of the molecule ignoring hydrogens | Constitutional descriptor | 356.29600000000005 |
| RDKit | 3D | InertialShapeFactor | Inertial shape factor | Geometrical descriptor | 0.0006995246490058104 |
| RDKit | 2D | Ipc | the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. | Topological descriptor | 114520.7850563759 |
| RDKit | 2D | Kappa1 | Hall-Kier Kappa1 value | Topological descriptor | 17.94615083405122 |
| RDKit | 2D | Kappa2 | Hall-Kier Kappa2 value | Topological descriptor | 6.2442368387829825 |
| RDKit | 2D | Kappa3 | Hall-Kier Kappa2 value | Topological descriptor | 4.113674197384067 |
| RDKit | 2D | LabuteASA | Labute's Approximate Surface Area (ASA from MOE) | MOE-type descriptor | 138.46583193627666 |
| RDKit | 2D | MaxAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.401803078108093 |
| RDKit | 2D | MaxAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.39869216916228273 |
| RDKit | 2D | MaxEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 11.401803078108093 |
| RDKit | 2D | MaxPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.2946899438298984 |
| RDKit | 2D | MinAbsEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | 0.08778958805744574 |
| RDKit | 2D | MinAbsPartialCharge | Returns molecular charge descriptors | Topological descriptor | 0.2946899438298984 |
| RDKit | 2D | MinEStateIndex | Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) | Topological descriptor | -4.524486725245652 |
| RDKit | 2D | MinPartialCharge | Returns molecular charge descriptors | Topological descriptor | -0.39869216916228273 |
| RDKit | 2D | MolLogP | Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 1.5148000000000001 |
| RDKit | 2D | MolMR | Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) | Molecular property descriptor | 90.26600000000003 |
| RDKit | 2D | MolWt | The average molecular weight of the molecule | Molecular property descriptor | 370.40800000000013 |
| RDKit | 1D | NHOHCount | Number of NHs or OHs | Constitutional descriptor | 6.0 |
| RDKit | 1D | NOCount | Number of Nitrogens and Oxygens | Constitutional descriptor | 8.0 |
| RDKit | 3D | NPR1 | Normalized principal moments ratio 1 | Geometrical descriptor | 0.3151306634568269 |
| RDKit | 3D | NPR2 | Normalized principal moments ratio 2 | Geometrical descriptor | 0.9965747464599535 |
| RDKit | 1D | NumAliphaticCarbocycles | The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumAliphaticHeterocycles | The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumAliphaticRings | The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumAromaticCarbocycles | The number of aromatic carbocycles for a molecule | Constitutional descriptor | 2.0 |
| RDKit | 1D | NumAromaticHeterocycles | The number of aromatic heterocycles for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumAromaticRings | The number of aromatic rings for a molecule | Constitutional descriptor | 2.0 |
| RDKit | 1D | NumHAcceptors | Number of Hydrogen Bond Acceptors | Constitutional descriptor | 6.0 |
| RDKit | 1D | NumHDonors | Number of Hydrogen Bond Donors | Constitutional descriptor | 4.0 |
| RDKit | 1D | NumHeteroatoms | Number of Heteroatoms | Constitutional descriptor | 10.0 |
| RDKit | 1D | NumRadicalElectrons | The number of radical electrons the molecule has (says nothing about spin state) | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumRotatableBonds | Number of Rotatable Bonds | Constitutional descriptor | 4.0 |
| RDKit | 1D | NumSaturatedCarbocycles | The number of saturated carbocycles for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumSaturatedHeterocycles | The number of saturated heterocycles for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumSaturatedRings | The number of saturated rings for a molecule | Constitutional descriptor | 0.0 |
| RDKit | 1D | NumValenceElectrons | The number of valence electrons the molecule has | Constitutional descriptor | 128.0 |
| RDKit | 3D | PBF | Plane of Best Fit | Geometrical descriptor | 1.1254638682944216 |
| RDKit | 2D | PEOE_VSA1 | MOE Charge VSA Descriptor 1 | MOE-type descriptor | 11.46733495432437 |
| RDKit | 2D | PEOE_VSA10 | MOE Charge VSA Descriptor 10 | MOE-type descriptor | 9.79096695103555 |
| RDKit | 2D | PEOE_VSA11 | MOE Charge VSA Descriptor 11 | MOE-type descriptor | 0.0 |
| RDKit | 2D | PEOE_VSA12 | MOE Charge VSA Descriptor 12 | MOE-type descriptor | 0.0 |
| RDKit | 2D | PEOE_VSA13 | MOE Charge VSA Descriptor 13 | MOE-type descriptor | 20.236253718067108 |
| RDKit | 2D | PEOE_VSA14 | MOE Charge VSA Descriptor 14 | MOE-type descriptor | 0.0 |
| RDKit | 2D | PEOE_VSA2 | MOE Charge VSA Descriptor 2 | MOE-type descriptor | 9.105499747380728 |
| RDKit | 2D | PEOE_VSA3 | MOE Charge VSA Descriptor 3 | MOE-type descriptor | 0.0 |
| RDKit | 2D | PEOE_VSA4 | MOE Charge VSA Descriptor 4 | MOE-type descriptor | 16.835593968657875 |
| RDKit | 2D | PEOE_VSA5 | MOE Charge VSA Descriptor 5 | MOE-type descriptor | 0.0 |
| RDKit | 2D | PEOE_VSA6 | MOE Charge VSA Descriptor 6 | MOE-type descriptor | 24.284774350590983 |
| RDKit | 2D | PEOE_VSA7 | MOE Charge VSA Descriptor 7 | MOE-type descriptor | 35.392371257240434 |
| RDKit | 2D | PEOE_VSA8 | MOE Charge VSA Descriptor 8 | MOE-type descriptor | 11.374772549367124 |
| RDKit | 2D | PEOE_VSA9 | MOE Charge VSA Descriptor 9 | MOE-type descriptor | 0.0 |
| RDKit | 3D | PMI1 | First Principal moment of Inertia | Geometrical descriptor | 1424.6456474068802 |
| RDKit | 3D | PMI2 | Second Principal moment of Inertia | Geometrical descriptor | 4505.324424115576 |
| RDKit | 3D | PMI3 | Third Principal moment of Inertia | Geometrical descriptor | 4520.80934231923 |
| RDKit | 2D | qed | Quantitative estimation of drug-likeness | Topological descriptor | 0.3576146794946529 |
| RDKit | 3D | RadiusOfGyration | Radius of gyration | Geometrical descriptor | 3.7559444784772134 |
| RDKit | 1D | RingCount | The number of rings for a molecule | Constitutional descriptor | 2.0 |
| RDKit | 2D | SlogP_VSA1 | MOE logP VSA Descriptor 1 | MOE-type descriptor | 11.46733495432437 |
| RDKit | 2D | SlogP_VSA10 | MOE logP VSA Descriptor 10 | MOE-type descriptor | 11.374772549367124 |
| RDKit | 2D | SlogP_VSA11 | MOE logP VSA Descriptor 11 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SlogP_VSA12 | MOE logP VSA Descriptor 12 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SlogP_VSA2 | MOE logP VSA Descriptor 2 | MOE-type descriptor | 25.9410937160386 |
| RDKit | 2D | SlogP_VSA3 | MOE logP VSA Descriptor 3 | MOE-type descriptor | 20.236253718067108 |
| RDKit | 2D | SlogP_VSA4 | MOE logP VSA Descriptor 4 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SlogP_VSA5 | MOE logP VSA Descriptor 5 | MOE-type descriptor | 11.126902983393991 |
| RDKit | 2D | SlogP_VSA6 | MOE logP VSA Descriptor 6 | MOE-type descriptor | 46.18916936180521 |
| RDKit | 2D | SlogP_VSA7 | MOE logP VSA Descriptor 7 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SlogP_VSA8 | MOE logP VSA Descriptor 8 | MOE-type descriptor | 12.152040213667762 |
| RDKit | 2D | SlogP_VSA9 | MOE logP VSA Descriptor 9 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SMR_VSA1 | MOE MR VSA Descriptor 1 | MOE-type descriptor | 25.9410937160386 |
| RDKit | 2D | SMR_VSA10 | MOE MR VSA Descriptor 10 | MOE-type descriptor | 43.763066481101994 |
| RDKit | 2D | SMR_VSA2 | MOE MR VSA Descriptor 2 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SMR_VSA3 | MOE MR VSA Descriptor 3 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SMR_VSA4 | MOE MR VSA Descriptor 4 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SMR_VSA5 | MOE MR VSA Descriptor 5 | MOE-type descriptor | 9.79096695103555 |
| RDKit | 2D | SMR_VSA6 | MOE MR VSA Descriptor 6 | MOE-type descriptor | 11.46733495432437 |
| RDKit | 2D | SMR_VSA7 | MOE MR VSA Descriptor 7 | MOE-type descriptor | 47.52510539416365 |
| RDKit | 2D | SMR_VSA8 | MOE MR VSA Descriptor 8 | MOE-type descriptor | 0.0 |
| RDKit | 2D | SMR_VSA9 | MOE MR VSA Descriptor 9 | MOE-type descriptor | 0.0 |
| RDKit | 3D | SpherocityIndex | Molecular spherocity Index | Geometrical descriptor | 0.31584901740759946 |
| RDKit | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 160.78 |
| RDKit | 2D | VSA_EState1 | VSA EState Descriptor 1 | MOE-type descriptor | 64.09134358686848 |
| RDKit | 2D | VSA_EState10 | VSA EState Descriptor 10 | MOE-type descriptor | 0.0 |
| RDKit | 2D | VSA_EState2 | VSA EState Descriptor 2 | MOE-type descriptor | -0.8562951415133946 |
| RDKit | 2D | VSA_EState3 | VSA EState Descriptor 3 | MOE-type descriptor | 0.0 |
| RDKit | 2D | VSA_EState4 | VSA EState Descriptor 4 | MOE-type descriptor | 11.44324688512279 |
| RDKit | 2D | VSA_EState5 | VSA EState Descriptor 5 | MOE-type descriptor | 0.0 |
| RDKit | 2D | VSA_EState6 | VSA EState Descriptor 6 | MOE-type descriptor | 7.670782995296884 |
| RDKit | 2D | VSA_EState7 | VSA EState Descriptor 7 | MOE-type descriptor | 2.5332284580498863 |
| RDKit | 2D | VSA_EState8 | VSA EState Descriptor 8 | MOE-type descriptor | 0.0 |
| RDKit | 2D | VSA_EState9 | VSA EState Descriptor 9 | MOE-type descriptor | -9.048973450491305 |
| Pybel | 1D | abonds | Number of aromatic bonds | Constitutional descriptor | 12.0 |
| Pybel | 1D | atoms | Number of atoms | Constitutional descriptor | 24.0 |
| Pybel | 1D | bonds | Number of bonds | Constitutional descriptor | 25.0 |
| Pybel | 1D | dbonds | Number of double bonds | Constitutional descriptor | 5.0 |
| Pybel | 1D | HBA1 | Number of Hydrogen Bond Acceptors 1 (JoelLib) | Constitutional descriptor | 8.0 |
| Pybel | 1D | HBA2 | Number of Hydrogen Bond Acceptors 2 (JoelLib) | Constitutional descriptor | 8.0 |
| Pybel | 1D | HBD | Number of Hydrogen Bond Donors (JoelLib) | Constitutional descriptor | 4.0 |
| Pybel | 2D | logP | octanol/water partition coefficient | Molecular property descriptor | 4.838800000000002 |
| Pybel | 2D | MR | molar refractivity | Molecular property descriptor | 90.33840000000001 |
| Pybel | 2D | MW | Molecular weight | PaDEL Weight descriptor | 370.40076 |
| Pybel | 1D | nF | Number of Fluorine Atoms | Constitutional descriptor | 0.0 |
| Pybel | 1D | sbonds | Number of single bonds | Constitutional descriptor | 8.0 |
| Pybel | 1D | tbonds | Number of triple bonds | Constitutional descriptor | 0.0 |
| Pybel | 2D | TPSA | Topological polar surface area | Molecular property descriptor | 177.54 |
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DISCLAIMER
We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.