DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.84439069230769
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	154.265281681996
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	376.516032230769
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	2.53597251650362
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	4.88797439414723
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	335.588945845569
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.27772784615384
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	141.815157641842
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	182.727671769231
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	2.44279973892308
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	3.50902184235518
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	349.331192270481
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.32384863157895
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	142.588524024658
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	203.430939157895
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	2.46438955526316
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	3.36972059779077
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	341.695733876637
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.86588047826087
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	153.951204623749
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	234.421626565217
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	2.21593913330435
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	3.33101396261174
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	288.178567268239
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	9.0076980625
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	164.006576962047
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	218.8691685625
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.87561831817806
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	2.91641899100747
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	224.725671375898
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	9.05583916666667
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	174.008448449981
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	312.289977666667
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	1.659523143283
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	2.48287862622568
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	189.378406480716
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	9.0072
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	176.33957740009
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	35.7336
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	1.45360874
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	1.34567901234568
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	125.161114056737
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.0210300631519843
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.150511633136095
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	1.11881372241745
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	145.852371159763
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	0.317619140529408
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	1.56332605525388
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	43.2812306586645
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.0103693249314114
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0249028402366865
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.221847394068047
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-4.34986970414201
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.0549257559763314
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.324713273431222
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	5.20188287416374
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.000291335409241313
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0167549327312365
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.320773537140379
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-5.55728927312364
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.00247970191540823
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.033589098516374
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-1.71804946787165
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.000528857428990614
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0232726899922819
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.278543325499291
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-23.3589884306663
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.062178369910308
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	-0.147444533807857
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-10.9035694401047
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.00344895607983876
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0250361090976331
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.113761945195667
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-34.2620138616864
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.0857629986362738
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.230741611043922
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-11.465019598343
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.0124044600639134
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.13121807199211
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.573409858131185
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	97.8096943530572
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.10649269295872
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	0.018540764610196
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	29.9300821937414
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.0277659975768089
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.187703786982248
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.72462034789639
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-287.312820621302
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	-0.568090576375562
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.393305790266854
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	-61.6676192224387
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	6
PaDEL	3D	Ae	A total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	7.67049552817188
PaDEL	3D	Ai	A total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	7.71023715361742
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	1.9464
PaDEL	2D	ALogp2	Square of AlogP	ALOGP descriptor	3.78847296
PaDEL	3D	Am	A total size index / weighted by relative mass	PaDEL WHIM descriptor	9.53895501310779
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	46.7099
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	15.0711498273846
PaDEL	3D	Ap	A total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	6.79741537167594
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	19.902379
PaDEL	3D	As	A total size index / weighted by relative I-state	PaDEL WHIM descriptor	6.94565635260659
PaDEL	2D	ASP.0	Average simple path, order 0	PaDEL ChiPath descriptor	0.77236146391316
PaDEL	2D	ASP.1	Average simple path, order 1	PaDEL ChiPath descriptor	0.460906090528062
PaDEL	2D	ASP.2	Average simple path, order 2	PaDEL ChiPath descriptor	0.312895718397277
PaDEL	2D	ASP.3	Average simple path, order 3	PaDEL ChiPath descriptor	0.214371821069746
PaDEL	2D	ASP.4	Average simple path, order 4	PaDEL ChiPath descriptor	0.131381353026131
PaDEL	2D	ASP.5	Average simple path, order 5	PaDEL ChiPath descriptor	0.0876019026262364
PaDEL	2D	ASP.6	Average simple path, order 6	PaDEL ChiPath descriptor	0.0601579284708122
PaDEL	2D	ASP.7	Average simple path, order 7	PaDEL ChiPath descriptor	0.0555555555555556
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.403270432369366
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	13
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	114.977079
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	2005.44866186595
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	4894.708419
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	32.967642714547
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	63.543667123914
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	4362.6562959924
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	107.610462
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	1843.59704934395
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	2375.459733
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	31.756396606
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	45.6172839506173
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	4541.30549951625
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	158.153124
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	2709.1819564685
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	3865.187844
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	46.82340155
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	64.0246913580247
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	6492.2189436561
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	203.915251
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	3540.87770634622
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	5391.697411
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	50.966600066
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	76.6133211400701
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	6628.10704716949
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	144.123169
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	2624.10523139276
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	3501.906697
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	30.009893090849
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	46.6627038561195
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	3595.61074201437
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	54.335035
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	1044.05069069989
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	1873.739866
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	9.957138859698
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	14.8972717573541
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	1136.2704388843
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	9.0072
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	176.33957740009
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	35.7336
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	1.45360874
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	1.34567901234568
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	125.161114056737
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.273390820975796
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.95665123076923
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	14.5445783914269
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1896.08082507692
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	4.12904882688231
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	20.3232387183005
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	562.655998562639
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.134801224108349
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.323736923076924
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	2.88401612288461
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-56.5483061538461
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.714034827692308
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-4.22127255460589
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	67.6244773641287
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.00553537277558494
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.318343721893493
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-6.0946972056672
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-105.588496189349
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.0471143363927564
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.638192871811105
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-32.6429398895613
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.0121637208667841
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.535271869822484
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-6.4064964864837
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-537.256733905326
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-1.43010250793708
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	-3.39122427758072
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-250.782097122408
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.0551832972774201
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.400577745562129
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-1.82019112313067
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-548.192221786982
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-1.37220797818038
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-3.69186577670275
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-183.440313573489
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.0744267603834806
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.787308431952663
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	3.44045914878711
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	586.858166118343
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.638956157752319
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	0.111244587661176
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	179.580493162448
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.0277659975768089
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.187703786982248
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.72462034789639
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-287.312820621302
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	-0.568090576375562
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.393305790266854
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	-61.6676192224387
PaDEL	3D	Au	A total size index / unweighted	PaDEL WHIM descriptor	7.06624747780313
PaDEL	3D	Av	A total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	6.03144025150207
PaDEL	2D	AVP.0	Average valence path, order 0	PaDEL ChiPath descriptor	0.700359439096226
PaDEL	2D	AVP.1	Average valence path, order 1	PaDEL ChiPath descriptor	0.357914746467075
PaDEL	2D	AVP.2	Average valence path, order 2	PaDEL ChiPath descriptor	0.209952058418981
PaDEL	2D	AVP.3	Average valence path, order 3	PaDEL ChiPath descriptor	0.12591396636468
PaDEL	2D	AVP.4	Average valence path, order 4	PaDEL ChiPath descriptor	0.0658215502183628
PaDEL	2D	AVP.5	Average valence path, order 5	PaDEL ChiPath descriptor	0.0379458304871425
PaDEL	2D	AVP.6	Average valence path, order 6	PaDEL ChiPath descriptor	0.0225062921618624
PaDEL	2D	AVP.7	Average valence path, order 7	PaDEL ChiPath descriptor	0.0186750712349104
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	3.28246290745352
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.204955775886659
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.357835319587204
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	9.74905844405662
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	5.44993299666168
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	34.9708536236561
PaDEL	2D	BCUTw.1l	nhigh lowest atom weighted BCUTS	BCUT descriptor	11.85
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	209.164995870066
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.44396473706116
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.665306564067447
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.756746708339822
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.848186852612196
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.886648391073735
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.886648391073735
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	13
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	4.539621
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types descriptor	6
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	7.7236146391316
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	4.73580755290689
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	7.00359439096226
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.60906090528062
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	2.44525404564307
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	3.57914746467075
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	1.71772843764392
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.93932881786574
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	0.98974007993976
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.01462346183487
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	0.512065744723926
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.05314480349381
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.92458076989645
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.0392134618713
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.673452884781805
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.307692307692307
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.153846153846154
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.153846153846154
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	1.89836
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	37.726
PaDEL	3D	De	D total accessibility index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.57202389769858
PaDEL	2D	DELS	Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	6.97364197530864
PaDEL	2D	DELS2	Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	14.4055555555556
PaDEL	3D	Di	D total accessibility index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.5118801456039
PaDEL	3D	Dm	D total accessibility index / weighted by relative mass	PaDEL WHIM descriptor	2.09291829529046
PaDEL	3D	Dp	D total accessibility index / weighted by relative polarizabilities	PaDEL WHIM descriptor	1.40210546443056
PaDEL	3D	DPSA.1	Difference of PPSA-1 and PNSA-1	CPSA descriptor	-59.5704135672102
PaDEL	3D	DPSA.2	Difference of FPSA-2 and PNSA-2	CPSA descriptor	420.389025374955
PaDEL	3D	DPSA.3	Difference of PPSA-3 and PNSA-3	CPSA descriptor	69.3907096559467
PaDEL	3D	Ds	D total accessibility index / weighted by relative I-state	PaDEL WHIM descriptor	1.33395894882672
PaDEL	3D	Du	D total accessibility index / unweighted	PaDEL WHIM descriptor	1.3884494087875
PaDEL	3D	Dv	D total accessibility index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	1.25011924362985
PaDEL	3D	E1e	1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.576281766642448
PaDEL	3D	E1i	1st component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.531020054569883
PaDEL	3D	E1m	1st component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	1.17077201708496
PaDEL	3D	E1p	1st component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.621554228599004
PaDEL	3D	E1s	1st component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.491512830007059
PaDEL	3D	E1u	1st component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.486486050962372
PaDEL	3D	E1v	1st component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.545899151082643
PaDEL	3D	E2e	2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.555844987730575
PaDEL	3D	E2i	2nd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.593924436854748
PaDEL	3D	E2m	2nd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.426371600472688
PaDEL	3D	E2p	2nd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.409313650016528
PaDEL	3D	E2s	2nd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.509441580377542
PaDEL	3D	E2u	2nd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.549845817032763
PaDEL	3D	E2v	2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.370961727293621
PaDEL	3D	E3e	3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.439897143325553
PaDEL	3D	E3i	3rd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.386935654179271
PaDEL	3D	E3m	3rd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.495774677732806
PaDEL	3D	E3p	3rd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.371237585815028
PaDEL	3D	E3s	3rd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.333004538442118
PaDEL	3D	E3u	3rd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.352117540792362
PaDEL	3D	E3v	3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.333258365253584
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	80
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.961738606619859
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	22.8389626797812
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	41.7139490619653
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	17.6528396450886
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	18.2490511083267
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	15.1065780500468
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	20.2820993245985
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	20.7432106498441
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	19.6661618809574
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	15.1824762630503
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	10.7721451470252
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	10.0452666274827
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	12.1327341369232
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	39.9093470655382
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom descriptor	5.4762
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom descriptor	0.54762
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom descriptor	10.5
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom descriptor	4.5
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom descriptor	6
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom descriptor	1.05
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.45
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.6
PaDEL	2D	ETA_dAlpha_A	A measure of count of non-hydrogen heteroatoms	Extended Topochemical Atom descriptor	0.04762
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom descriptor	-1.5
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom descriptor	-0.15
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom descriptor	0.39157
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom descriptor	0.16576
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom descriptor	-0.22581
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom descriptor	0.06203
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom descriptor	0.15685
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.82491
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.98238
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.43333
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.65915
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.92035
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom descriptor	7.21567
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom descriptor	0.30497
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom descriptor	0.39097
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom descriptor	5.3576
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom descriptor	2.18983
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom descriptor	2.4192
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom descriptor	12.57327
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom descriptor	4.60903
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom descriptor	0.72157
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom descriptor	0.0305
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom descriptor	0.0391
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom descriptor	0.53576
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom descriptor	0.21898
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom descriptor	0.24192
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom descriptor	0.55744
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom descriptor	0.45217
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom descriptor	0.36522
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	195.924947756
PaDEL	2D	FMF	Complexity of a molecule	FMF descriptor	0.461538461538462
PaDEL	3D	FNSA.1	PNSA-1 / total molecular surface area	CPSA descriptor	0.553284914041695
PaDEL	3D	FNSA.2	PNSA-2 / total molecular surface area	CPSA descriptor	-0.41610587599616
PaDEL	3D	FNSA.3	PNSA-3 / total molecular surface area	CPSA descriptor	-0.073576323144539
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	0.9
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.4
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	1.9
PaDEL	3D	FPSA.1	PPSA-1 / total molecular surface area	CPSA descriptor	0.446715085958305
PaDEL	3D	FPSA.2	PPSA-2 / total molecular surface area	CPSA descriptor	0.335958504282249
PaDEL	3D	FPSA.3	PPSA-3 / total molecular surface area	CPSA descriptor	0.050561743989665
RDKit	1D	fr_Ar_OH	Number of aromatic hydroxyl groups	Constitutional descriptor	1
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	1
RDKit	1D	fr_halogen	Number of halogens	Constitutional descriptor	3
RDKit	1D	fr_phenol	Number of phenols	Constitutional descriptor	1
RDKit	1D	fr_phenol_noOrthoHbond	Number of phenolic OH excluding ortho intramolecular Hbond substituents	Constitutional descriptor	1
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	10.04
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	1.26986322042395
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.847774136548685
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.800873267994534
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.51870388755027
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.398473612243006
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	1.05672106747893
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.474648996950513
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.694859848728586
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.799887705353906
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1.21461184841406
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	0.655111756448366
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.619454715308446
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.606585118582961
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	0.682202766552373
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.901756463167328
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.1304347826087
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	1.1304347826087
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	1.1304347826087
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.1304347826087
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	1.11178821381784
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	1.1304347826087
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	1.2718180078371
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.3017698095325
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	0.98456000450904
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1.48261189248668
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.51085956498019
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	1.28557267960056
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	1.48473279371924
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.764333347532665
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.426977473993439
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.432318059458107
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.889022636433029
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	1.25818413090083
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	1.09365650761784
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	1.01261357319309
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	2.61395414520738
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	2.39088802666219
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.164153967310686
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	3.7537999909425
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	3.32734562489241
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.0352780325712604
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	3.03630433648188
PaDEL	3D	geomDiameter	Geometrical diameter	PaDEL Petitjean Shape Index descriptor	6.25925797918571
PaDEL	3D	geomRadius	Geometrical radius (minimum geometric eccentricity)	PaDEL Petitjean Shape Index descriptor	4.02650286228633
PaDEL	3D	geomShape	Petitjean geometric shape index	PaDEL Petitjean Shape Index descriptor	0.554514722394008
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge descriptor	3
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge descriptor	1.77777777777778
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge descriptor	0.75
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge descriptor	0.604444444444445
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type descriptor	9.309780521262
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type descriptor	0.531529492455419
PaDEL	3D	GRAV.1	Gravitational index of heavy atoms	Gravitational Index descriptor	969.560538149555
PaDEL	3D	GRAV.2	Square root of gravitational index of heavy atoms	Gravitational Index descriptor	31.1377670707062
PaDEL	3D	GRAV.3	Cube root of gravitational index of heavy atoms	Gravitational Index descriptor	9.8974878438623
PaDEL	3D	GRAV.4	Gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	2133.72947371654
PaDEL	3D	GRAV.5	Square root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	46.1923096815535
PaDEL	3D	GRAV.6	Cube root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	12.8739885565408
PaDEL	3D	GRAVH.1	Gravitational index - hydrogens included	Gravitational Index descriptor	1006.74188098697
PaDEL	3D	GRAVH.2	Square root of hydrogen-included gravitational index	Gravitational Index descriptor	31.729196034362
PaDEL	3D	GRAVH.3	Cube root of hydrogen-included gravitational index	Gravitational Index descriptor	10.0224226216487
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-0.11
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	4
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	1
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	1
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	10
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	194.424
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type descriptor	0.588588820301783
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type descriptor	0.16363768861454
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.77585894824464
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.66122625626979
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	3.02698683335929
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content descriptor	3.39274741044878
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content descriptor	3.54659356429494
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content descriptor	3.54659356429494
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.002075931843837
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	156.495801385346
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.3
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge descriptor	0.126984126984127
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge descriptor	0.0576923076923077
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge descriptor	0.100740740740741
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.585417175417176
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	7.99111223458038
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	2.86847636551927
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	1.48343203213091
PaDEL	3D	Ke	K global shape index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.499999987494768
PaDEL	3D	Ki	K global shape index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.499999987926218
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	8.1
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	2.93877551020408
PaDEL	2D	Kier3	Third kappa (Îº) shape index	KappaShape Indices descriptor	1.75
PaDEL	3D	Km	K global shape index / weighted by relative mass	PaDEL WHIM descriptor	0.579256447651556
PaDEL	3D	Kp	K global shape index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.499999987058547
PaDEL	3D	Ks	K global shape index / weighted by relative I-state	PaDEL WHIM descriptor	0.499999988224323
PaDEL	3D	Ku	K global shape index / unweighted	PaDEL WHIM descriptor	0.499999988027385
PaDEL	3D	Kv	K global shape index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.499999987342724
PaDEL	3D	L1e	1st component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	3.52682496837021
PaDEL	3D	L1i	1st component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	3.39082010076245
PaDEL	3D	L1m	1st component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	4.94656805859045
PaDEL	3D	L1p	1st component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	3.60869543803614
PaDEL	3D	L1s	1st component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	3.26348028352995
PaDEL	3D	L1u	1st component size directional WHIM index / unweighted	PaDEL WHIM descriptor	3.24420852440981
PaDEL	3D	L1v	1st component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	3.39975583386803
PaDEL	3D	L2e	2nd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	2.17490103022864
PaDEL	3D	L2i	2nd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	2.27385607794317
PaDEL	3D	L2m	2nd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	1.92839853207607
PaDEL	3D	L2p	2nd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	1.88362116674435
PaDEL	3D	L2s	2nd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	2.12829725352937
PaDEL	3D	L2u	2nd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	2.17811129893785
PaDEL	3D	L2v	2nd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	1.77408035175328
PaDEL	3D	L3e	3rd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	4.75342711858673e-08
PaDEL	3D	L3i	3rd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	4.55960442170685e-08
PaDEL	3D	L3m	3rd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	6.25614078883352e-08
PaDEL	3D	L3p	3rd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	4.7385704309061e-08
PaDEL	3D	L3s	3rd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	4.23278879967043e-08
PaDEL	3D	L3u	3rd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	4.32795652649531e-08
PaDEL	3D	L3v	3rd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	4.36577823576457e-08
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	73.135435552338
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type descriptor	1.31553850137174
PaDEL	3D	LOBMAX	The maximum L/B ratio	Length Over Breadth descriptor	1.32939342167982
PaDEL	3D	LOBMIN	The L/B ratio for the rotation that results in the minimum area	Length Over Breadth descriptor	1.31628910842443
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	3.3524
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	1.03353846153846
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.493071507036014
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.165454587913274
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.198288052446027
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-0.0298237846224472
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.172929615906589
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.207706685588688
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.120187961270976
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.0138532826618651
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.111319852041512
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.286708618881858
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-0.0381021523951524
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.00780715517104876
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.0214856641092182
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-0.0396950234946176
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.0251476862037247
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.154623862005659
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.248963093603674
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-0.160155013215928
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.195763925960724
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	-0.0943146398106393
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-0.251923738631538
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.1640012231496
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.166340026853573
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.10168086332536
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-0.234908857423762
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.270018357499878
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.147596600381902
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.264895878048418
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.589844166147594
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.871813488818245
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.512515932404012
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.670607502471926
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.335284242571835
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	0.0118598193562283
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.691525673791109
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-1.32030024713402
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-1.24710484546084
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.647668448623137
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-1.96988789648532
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	-1.78859049687203
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.251582700195566
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	-1.42481205557156
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	8.94950617283951
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.506337854762445
PaDEL	2D	MAXDN	Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	1.13513717421125
PaDEL	2D	MAXDN2	Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	1.72586419753086
PaDEL	2D	MAXDP	Maximum positive intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	3.309780521262
PaDEL	2D	MAXDP2	Maximum positive intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	2.94950617283951
PaDEL	2D	maxdsCH	Maximum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	2.17704046639232
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1.50893689986283
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	8.94950617283951
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	9.309780521262
PaDEL	2D	maxHBd	Maximum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.588588820301783
PaDEL	2D	maxHBint3	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type descriptor	0.466381956322527
PaDEL	2D	maxHBint4	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type descriptor	0.528020285559686
PaDEL	2D	maxHBint5	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type descriptor	0.561502834774933
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.468475651577503
PaDEL	2D	maxHother	Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.468475651577503
PaDEL	2D	maxHsOH	Maximum atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	0.588588820301783
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.135261966578926
PaDEL	2D	maxsCl	Maximum atom-type E-State: -Cl	Electrotopological State Atom Type descriptor	0.953981481481481
PaDEL	2D	maxsOH	Maximum atom-type E-State: -OH	Electrotopological State Atom Type descriptor	9.309780521262
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	2.17704046639232
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	1.1423
PaDEL	2D	MDEC.22	Molecular distance edge between all secondary carbons	MDE descriptor	0.333333333333333
PaDEL	2D	MDEC.23	Molecular distance edge between all secondary and tertiary carbons	MDE descriptor	5.65685424949238
PaDEL	2D	MDEC.33	Molecular distance edge between all tertiary carbons	MDE descriptor	3.30192724889463
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type descriptor	2.07037037037037
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.41032100414556
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	28.2943156289958
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	36.589322906764
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	40.978449831838
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	48.5439040839247
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	53.9237275731555
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	53.9237275731555
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.059197530864197
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.135261966578926
PaDEL	2D	mindsCH	Minimum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	1.95078875171468
PaDEL	2D	mindssC	Minimum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	0.531529492455419
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-0.059197530864197
PaDEL	2D	minHBa	Minimum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	0.792373113854595
PaDEL	2D	minHBd	Minimum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.588588820301783
PaDEL	2D	minHBint3	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type descriptor	0.466381956322527
PaDEL	2D	minHBint4	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type descriptor	0.528020285559686
PaDEL	2D	minHBint5	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type descriptor	0.561502834774933
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.41866426611797
PaDEL	2D	minHother	Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.41866426611797
PaDEL	2D	minHsOH	Minimum atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	0.588588820301783
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.506337854762445
PaDEL	2D	minsCl	Minimum atom-type E-State: -Cl	Electrotopological State Atom Type descriptor	0.792373113854595
PaDEL	2D	minsOH	Minimum atom-type E-State: -OH	Electrotopological State Atom Type descriptor	9.309780521262
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	0.531529492455419
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.731
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.17
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.153
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	1.134
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	5.629
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	0.992
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	1.68
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	3.3524
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	43.1368
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	197.448
PaDEL	3D	MOMI.R	Radius of gyration	Moment Of Inertia descriptor	4.92289286084189
PaDEL	3D	MOMI.X	Moment of inertia along X axis	Moment Of Inertia descriptor	1288.16147142362
PaDEL	3D	MOMI.XY	X/Y	Moment Of Inertia descriptor	1.38984901019563
PaDEL	3D	MOMI.XZ	X/Z	Moment Of Inertia descriptor	3.56509544191423
PaDEL	3D	MOMI.Y	Moment of inertia along Y axis	Moment Of Inertia descriptor	926.835549742418
PaDEL	3D	MOMI.YZ	Y/Z	Moment Of Inertia descriptor	2.56509550013092
PaDEL	3D	MOMI.Z	Moment of inertia along Z axis	Moment Of Inertia descriptor	361.325942716407
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	0.891864532473514
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	14
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count descriptor	16
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count descriptor	16
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count descriptor	18
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count descriptor	10
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count descriptor	2
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	1.05037707390649
Pybel	2D	MR	molar refractivity	Molecular property descriptor	43.495
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	1.07375763348087
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.830777575975825
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	197.44642
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	195.924947756
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	10.5295596643065
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	3.89182029811063
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	4.69134788222914
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	5.53338948872752
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	6.3578422665081
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	7.19518732017871
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	8.02649693894541
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	8.86177531100083
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	9.69504786758711
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count descriptor	1
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	13
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System descriptor	7
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	10
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	13
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count descriptor	3
PaDEL	2D	nBondsD2	Total number of double bonds	PaDEL Bond Count descriptor	3
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	3
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	10
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	10
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	7
PaDEL	2D	nC	Number of carbon atoms	Atom Count descriptor	6
PaDEL	2D	nCl	Number of chlorine atoms	Atom Count descriptor	3
PaDEL	2D	ndsCH	Count of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	2
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	4
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	3
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	4
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count descriptor	1
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	1
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	1
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	1
PaDEL	2D	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBDon	Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)	PaDEL HBond Donor Count descriptor	1
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	1
PaDEL	2D	nHBint3	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBint4	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBint5	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	2
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	10
RDKit	1D	NHOHCount	Number of NHs or OHs	Constitutional descriptor	1
PaDEL	2D	nHother	Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	2
PaDEL	2D	nHsOH	Count of atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nO	Number of oxygen atoms	Atom Count descriptor	1
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	1
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.273968707221996
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.726031308655867
PaDEL	2D	nRing	Number of rings	Ring Count descriptor	1
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	4
PaDEL	2D	nsCl	Count of atom-type E-State: -Cl	Electrotopological State Atom Type descriptor	3
PaDEL	2D	nsOH	Count of atom-type E-State: -OH	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count descriptor	1
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count descriptor	1
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	1
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	1
RDKit	1D	NumHDonors	Number of Hydrogen Bond Donors	Constitutional descriptor	1
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	4
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	54
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	6
PaDEL	2D	nX	Number of halogen atoms (F, Cl, Br, I, At, Uus)	Atom Count descriptor	3
PaDEL	3D	P1e	1st component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.618553915048599
PaDEL	3D	P1i	1st component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.598590275330426
PaDEL	3D	P1m	1st component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.71950429843437
PaDEL	3D	P1p	1st component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.657044316010596
PaDEL	3D	P1s	1st component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.605269827154267
PaDEL	3D	P1u	1st component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.598306371480767
PaDEL	3D	P1v	1st component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.657105421046878
PaDEL	3D	P2e	2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.38144607661458
PaDEL	3D	P2i	2nd component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.401409716620386
PaDEL	3D	P2m	2nd component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.280495692465744
PaDEL	3D	P2p	2nd component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.342955675361769
PaDEL	3D	P2s	2nd component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.394730164995281
PaDEL	3D	P2u	2nd component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.40169362053749
PaDEL	3D	P2v	2nd component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.342894570514938
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.000142391444269
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	5.10652739484071
RDKit	2D	PEOE_VSA10	MOE Charge VSA Descriptor 10	MOE-type descriptor	5.74951183328391
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	34.8028196706975
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	6.06636706846161
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	6.06636706846161
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	15.067899941224
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.4
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	2.63905732961526
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	3.2188758248682
PaDEL	2D	piPC3	Conventional bond order ID number of order 3	Path Count descriptor	3.63758615972639
PaDEL	2D	piPC4	Conventional bond order ID number of order 4	Path Count descriptor	3.97029191355212
PaDEL	2D	piPC5	Conventional bond order ID number of order 5	Path Count descriptor	4.39444915467244
PaDEL	2D	piPC6	Conventional bond order ID number of order 6	Path Count descriptor	4.04305126783455
PaDEL	2D	piPC7	Conventional bond order ID number of order 7	Path Count descriptor	2.56494935746154
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	349.737545965872
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	926.822668028078
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	1276.5601937249
PaDEL	3D	PNSA.1	Partial negative surface area -- sum of surface area on negative parts of molecule	CPSA descriptor	309.275258698661
PaDEL	3D	PNSA.2	Partial negative surface area * total negative charge on the molecule	CPSA descriptor	-232.594905768654
PaDEL	3D	PNSA.3	Charge weighted partial negative surface area	CPSA descriptor	-41.1277007507724
PaDEL	3D	PPSA.1	Partial positive surface area -- sum of surface area on positive parts of molecule	CPSA descriptor	249.704845131451
PaDEL	3D	PPSA.2	Partial positive surface area * total positive charge on the molecule	CPSA descriptor	187.794119606301
PaDEL	3D	PPSA.3	Charge weighted partial positive surface area	CPSA descriptor	28.2630089051742
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.632490810104302
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	2.95833333333333
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	2.56239284960022
PaDEL	3D	RDF10e	Radial distribution function - 010 / weighted by relative Sanderson electronegativities	RDF descriptor	2.03840703235221
PaDEL	3D	RDF10i	Radial distribution function - 010 / weighted by relative first ionization potential	RDF descriptor	2.47184408980402
PaDEL	3D	RDF10m	Radial distribution function - 010 / weighted by relative mass	RDF descriptor	0.181342934984165
PaDEL	3D	RDF10p	Radial distribution function - 010 / weighted by relative polarizabilities	RDF descriptor	0.546747508629151
PaDEL	3D	RDF10s	Radial distribution function - 010 / weighted by relative I-state	RDF descriptor	2.34811064839201
PaDEL	3D	RDF10u	Radial distribution function - 010 / unweighted	RDF descriptor	1.85227863102062
PaDEL	3D	RDF10v	Radial distribution function - 010 / weighted by relative van der Waals volumes	RDF descriptor	0.430018619083457
PaDEL	3D	RDF15e	Radial distribution function - 015 / weighted by relative Sanderson electronegativities	RDF descriptor	2.21376807004004
PaDEL	3D	RDF15i	Radial distribution function - 015 / weighted by relative first ionization potential	RDF descriptor	2.19314686984359
PaDEL	3D	RDF15m	Radial distribution function - 015 / weighted by relative mass	RDF descriptor	2.24257739277727
PaDEL	3D	RDF15p	Radial distribution function - 015 / weighted by relative polarizabilities	RDF descriptor	2.08338611232483
PaDEL	3D	RDF15s	Radial distribution function - 015 / weighted by relative I-state	RDF descriptor	2.4791419313419
PaDEL	3D	RDF15u	Radial distribution function - 015 / unweighted	RDF descriptor	2.15830635423356
PaDEL	3D	RDF15v	Radial distribution function - 015 / weighted by relative van der Waals volumes	RDF descriptor	2.11589504379291
PaDEL	3D	RDF20e	Radial distribution function - 020 / weighted by relative Sanderson electronegativities	RDF descriptor	0.735802794708776
PaDEL	3D	RDF20i	Radial distribution function - 020 / weighted by relative first ionization potential	RDF descriptor	0.940540851754223
PaDEL	3D	RDF20m	Radial distribution function - 020 / weighted by relative mass	RDF descriptor	0.070530533156295
PaDEL	3D	RDF20p	Radial distribution function - 020 / weighted by relative polarizabilities	RDF descriptor	0.312630427027323
PaDEL	3D	RDF20s	Radial distribution function - 020 / weighted by relative I-state	RDF descriptor	0.411082360303285
PaDEL	3D	RDF20u	Radial distribution function - 020 / unweighted	RDF descriptor	0.778905904833588
PaDEL	3D	RDF20v	Radial distribution function - 020 / weighted by relative van der Waals volumes	RDF descriptor	0.212492723336109
PaDEL	3D	RDF25e	Radial distribution function - 025 / weighted by relative Sanderson electronegativities	RDF descriptor	5.18121591638078
PaDEL	3D	RDF25i	Radial distribution function - 025 / weighted by relative first ionization potential	RDF descriptor	5.35062760641848
PaDEL	3D	RDF25m	Radial distribution function - 025 / weighted by relative mass	RDF descriptor	4.25554685718656
PaDEL	3D	RDF25p	Radial distribution function - 025 / weighted by relative polarizabilities	RDF descriptor	3.81300226485301
PaDEL	3D	RDF25s	Radial distribution function - 025 / weighted by relative I-state	RDF descriptor	6.16414745808377
PaDEL	3D	RDF25u	Radial distribution function - 025 / unweighted	RDF descriptor	4.81256194387846
PaDEL	3D	RDF25v	Radial distribution function - 025 / weighted by relative van der Waals volumes	RDF descriptor	3.80082452866514
PaDEL	3D	RDF30e	Radial distribution function - 030 / weighted by relative Sanderson electronegativities	RDF descriptor	1.91590999057925
PaDEL	3D	RDF30i	Radial distribution function - 030 / weighted by relative first ionization potential	RDF descriptor	1.6606590880857
PaDEL	3D	RDF30m	Radial distribution function - 030 / weighted by relative mass	RDF descriptor	4.03227655681006
PaDEL	3D	RDF30p	Radial distribution function - 030 / weighted by relative polarizabilities	RDF descriptor	0.754078394381245
PaDEL	3D	RDF30s	Radial distribution function - 030 / weighted by relative I-state	RDF descriptor	2.67011373743904
PaDEL	3D	RDF30u	Radial distribution function - 030 / unweighted	RDF descriptor	1.20960327827833
PaDEL	3D	RDF30v	Radial distribution function - 030 / weighted by relative van der Waals volumes	RDF descriptor	0.870217867996099
PaDEL	3D	RDF35e	Radial distribution function - 035 / weighted by relative Sanderson electronegativities	RDF descriptor	2.39929550806551
PaDEL	3D	RDF35i	Radial distribution function - 035 / weighted by relative first ionization potential	RDF descriptor	3.2572809856077
PaDEL	3D	RDF35m	Radial distribution function - 035 / weighted by relative mass	RDF descriptor	0.352697943388687
PaDEL	3D	RDF35p	Radial distribution function - 035 / weighted by relative polarizabilities	RDF descriptor	0.821093235336078
PaDEL	3D	RDF35s	Radial distribution function - 035 / weighted by relative I-state	RDF descriptor	1.60569603500682
PaDEL	3D	RDF35u	Radial distribution function - 035 / unweighted	RDF descriptor	2.52337159025665
PaDEL	3D	RDF35v	Radial distribution function - 035 / weighted by relative van der Waals volumes	RDF descriptor	0.589496506383405
PaDEL	3D	RDF40e	Radial distribution function - 040 / weighted by relative Sanderson electronegativities	RDF descriptor	7.91966357717195
PaDEL	3D	RDF40i	Radial distribution function - 040 / weighted by relative first ionization potential	RDF descriptor	7.36757484527033
PaDEL	3D	RDF40m	Radial distribution function - 040 / weighted by relative mass	RDF descriptor	17.3247819875054
PaDEL	3D	RDF40p	Radial distribution function - 040 / weighted by relative polarizabilities	RDF descriptor	7.81880609686466
PaDEL	3D	RDF40s	Radial distribution function - 040 / weighted by relative I-state	RDF descriptor	5.12625094546992
PaDEL	3D	RDF40u	Radial distribution function - 040 / unweighted	RDF descriptor	6.37031024663095
PaDEL	3D	RDF40v	Radial distribution function - 040 / weighted by relative van der Waals volumes	RDF descriptor	6.53516632314038
PaDEL	3D	RDF45e	Radial distribution function - 045 / weighted by relative Sanderson electronegativities	RDF descriptor	6.18361126551959
PaDEL	3D	RDF45i	Radial distribution function - 045 / weighted by relative first ionization potential	RDF descriptor	6.75671090326478
PaDEL	3D	RDF45m	Radial distribution function - 045 / weighted by relative mass	RDF descriptor	8.75637678793299
PaDEL	3D	RDF45p	Radial distribution function - 045 / weighted by relative polarizabilities	RDF descriptor	4.38968865091807
PaDEL	3D	RDF45s	Radial distribution function - 045 / weighted by relative I-state	RDF descriptor	4.17766998627753
PaDEL	3D	RDF45u	Radial distribution function - 045 / unweighted	RDF descriptor	5.36591325321745
PaDEL	3D	RDF45v	Radial distribution function - 045 / weighted by relative van der Waals volumes	RDF descriptor	3.58950601108097
PaDEL	3D	RDF50e	Radial distribution function - 050 / weighted by relative Sanderson electronegativities	RDF descriptor	3.16268159841099
PaDEL	3D	RDF50i	Radial distribution function - 050 / weighted by relative first ionization potential	RDF descriptor	3.61063843277527
PaDEL	3D	RDF50m	Radial distribution function - 050 / weighted by relative mass	RDF descriptor	3.30751303935211
PaDEL	3D	RDF50p	Radial distribution function - 050 / weighted by relative polarizabilities	RDF descriptor	1.09187035986271
PaDEL	3D	RDF50s	Radial distribution function - 050 / weighted by relative I-state	RDF descriptor	2.6590719143267
PaDEL	3D	RDF50u	Radial distribution function - 050 / unweighted	RDF descriptor	2.55187309560024
PaDEL	3D	RDF50v	Radial distribution function - 050 / weighted by relative van der Waals volumes	RDF descriptor	0.936757341916369
PaDEL	3D	RDF55e	Radial distribution function - 055 / weighted by relative Sanderson electronegativities	RDF descriptor	0.220987019720836
PaDEL	3D	RDF55i	Radial distribution function - 055 / weighted by relative first ionization potential	RDF descriptor	0.183014528372623
PaDEL	3D	RDF55m	Radial distribution function - 055 / weighted by relative mass	RDF descriptor	1.20203489988944
PaDEL	3D	RDF55p	Radial distribution function - 055 / weighted by relative polarizabilities	RDF descriptor	0.235141021197357
PaDEL	3D	RDF55s	Radial distribution function - 055 / weighted by relative I-state	RDF descriptor	0.079066300145803
PaDEL	3D	RDF55u	Radial distribution function - 055 / unweighted	RDF descriptor	0.137994957793429
PaDEL	3D	RDF55v	Radial distribution function - 055 / weighted by relative van der Waals volumes	RDF descriptor	0.164203500268802
PaDEL	3D	RDF60e	Radial distribution function - 060 / weighted by relative Sanderson electronegativities	RDF descriptor	0.527857666730874
PaDEL	3D	RDF60i	Radial distribution function - 060 / weighted by relative first ionization potential	RDF descriptor	0.474572254317684
PaDEL	3D	RDF60m	Radial distribution function - 060 / weighted by relative mass	RDF descriptor	1.00648166992336
PaDEL	3D	RDF60p	Radial distribution function - 060 / weighted by relative polarizabilities	RDF descriptor	0.206784591625577
PaDEL	3D	RDF60s	Radial distribution function - 060 / weighted by relative I-state	RDF descriptor	0.664960779427114
PaDEL	3D	RDF60u	Radial distribution function - 060 / unweighted	RDF descriptor	0.34101034935494
PaDEL	3D	RDF60v	Radial distribution function - 060 / weighted by relative van der Waals volumes	RDF descriptor	0.221372398769984
PaDEL	3D	RDF65e	Radial distribution function - 065 / weighted by relative Sanderson electronegativities	RDF descriptor	0.005773040590894
PaDEL	3D	RDF65i	Radial distribution function - 065 / weighted by relative first ionization potential	RDF descriptor	0.006001859758819
PaDEL	3D	RDF65m	Radial distribution function - 065 / weighted by relative mass	RDF descriptor	0.012398872525193
PaDEL	3D	RDF65p	Radial distribution function - 065 / weighted by relative polarizabilities	RDF descriptor	0.003862937548743
PaDEL	3D	RDF65s	Radial distribution function - 065 / weighted by relative I-state	RDF descriptor	0.00206065127321
PaDEL	3D	RDF65u	Radial distribution function - 065 / unweighted	RDF descriptor	0.004377564106268
PaDEL	3D	RDF65v	Radial distribution function - 065 / weighted by relative van der Waals volumes	RDF descriptor	0.002489448000378
PaDEL	3D	RDF70e	Radial distribution function - 070 / weighted by relative Sanderson electronegativities	RDF descriptor	1.96821673661565e-24
PaDEL	3D	RDF70i	Radial distribution function - 070 / weighted by relative first ionization potential	RDF descriptor	2.22430683610817e-24
PaDEL	3D	RDF70m	Radial distribution function - 070 / weighted by relative mass	RDF descriptor	1.4552238089654e-24
PaDEL	3D	RDF70p	Radial distribution function - 070 / weighted by relative polarizabilities	RDF descriptor	9.84437258657694e-25
PaDEL	3D	RDF70s	Radial distribution function - 070 / weighted by relative I-state	RDF descriptor	7.01836380719108e-25
PaDEL	3D	RDF70u	Radial distribution function - 070 / unweighted	RDF descriptor	1.60515178704062e-24
PaDEL	3D	RDF70v	Radial distribution function - 070 / weighted by relative van der Waals volumes	RDF descriptor	5.86141111827847e-25
PaDEL	3D	RDF75e	Radial distribution function - 075 / weighted by relative Sanderson electronegativities	RDF descriptor	1.69614855800657e-67
PaDEL	3D	RDF75i	Radial distribution function - 075 / weighted by relative first ionization potential	RDF descriptor	1.96268083779226e-67
PaDEL	3D	RDF75m	Radial distribution function - 075 / weighted by relative mass	RDF descriptor	5.4049786736263e-68
PaDEL	3D	RDF75p	Radial distribution function - 075 / weighted by relative polarizabilities	RDF descriptor	7.62747695012397e-68
PaDEL	3D	RDF75s	Radial distribution function - 075 / weighted by relative I-state	RDF descriptor	6.0463911506429e-68
PaDEL	3D	RDF75u	Radial distribution function - 075 / unweighted	RDF descriptor	1.41228166831099e-67
PaDEL	3D	RDF75v	Radial distribution function - 075 / weighted by relative van der Waals volumes	RDF descriptor	4.3752059671152e-68
PaDEL	3D	RDF80e	Radial distribution function - 080 / weighted by relative Sanderson electronegativities	RDF descriptor	3.01877889802568e-132
PaDEL	3D	RDF80i	Radial distribution function - 080 / weighted by relative first ionization potential	RDF descriptor	3.5105165294311e-132
PaDEL	3D	RDF80m	Radial distribution function - 080 / weighted by relative mass	RDF descriptor	6.9162659815313e-133
PaDEL	3D	RDF80p	Radial distribution function - 080 / weighted by relative polarizabilities	RDF descriptor	1.3250922730066e-132
PaDEL	3D	RDF80s	Radial distribution function - 080 / weighted by relative I-state	RDF descriptor	1.07605842023396e-132
PaDEL	3D	RDF80u	Radial distribution function - 080 / unweighted	RDF descriptor	2.52454824383344e-132
PaDEL	3D	RDF80v	Radial distribution function - 080 / weighted by relative van der Waals volumes	RDF descriptor	7.53082257016101e-133
PaDEL	3D	RDF85e	Radial distribution function - 085 / weighted by relative Sanderson electronegativities	RDF descriptor	1.05085552046494e-218
PaDEL	3D	RDF85i	Radial distribution function - 085 / weighted by relative first ionization potential	RDF descriptor	1.22321762595558e-218
PaDEL	3D	RDF85m	Radial distribution function - 085 / weighted by relative mass	RDF descriptor	2.22310600464183e-219
PaDEL	3D	RDF85p	Radial distribution function - 085 / weighted by relative polarizabilities	RDF descriptor	4.59059386291598e-219
PaDEL	3D	RDF85s	Radial distribution function - 085 / weighted by relative I-state	RDF descriptor	3.74577859310037e-219
PaDEL	3D	RDF85u	Radial distribution function - 085 / unweighted	RDF descriptor	8.79560855542431e-219
PaDEL	3D	RDF85v	Radial distribution function - 085 / weighted by relative van der Waals volumes	RDF descriptor	2.60404873277332e-219
PaDEL	3D	RHSA	THSA / total molecular surface area	CPSA descriptor	0.854217761235524
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	1
PaDEL	3D	RNCG	Relative negative charge -- most negative charge / total negative charge	CPSA descriptor	0.475770197943119
PaDEL	3D	RNCS	Relative negative charge surface area -- most negative surface area * RNCG	CPSA descriptor	17.0044908174199
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.4
PaDEL	3D	RPCG	Relative positive charge -- most positive charge / total positive charge	CPSA descriptor	0.289063585245469
PaDEL	3D	RPCS	Relative positive charge surface area -- most positive surface area * RPCG	CPSA descriptor	13.2241953150593
PaDEL	3D	RPSA	TPSA / total molecular surface area	CPSA descriptor	0.145782238764476
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	13.436
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	7
PaDEL	2D	SC.3	Simple cluster, order 3	ChiCluster descriptor	0.942809041582063
PaDEL	2D	SC.5	Simple cluster, order 5	ChiCluster descriptor	0.333333333333333
PaDEL	2D	SCH.6	Simple chain, order 6	ChiChain descriptor	0.0555555555555556
PaDEL	2D	SCH.7	Simple chain, order 7	ChiChain descriptor	0.222222222222222
PaDEL	2D	SdsCH	Sum of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	4.127829218107
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	4.62264403292181
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type descriptor	11.9532304526749
PaDEL	2D	SHBd	Sum of E-States for (strong) hydrogen bond donors	Electrotopological State Atom Type descriptor	0.588588820301783
PaDEL	2D	SHBint3	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3	Electrotopological State Atom Type descriptor	0.466381956322527
PaDEL	2D	SHBint4	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4	Electrotopological State Atom Type descriptor	0.528020285559686
PaDEL	2D	SHBint5	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5	Electrotopological State Atom Type descriptor	0.561502834774933
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.887139917695473
PaDEL	2D	SHother	Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.887139917695473
PaDEL	2D	SHsOH	Sum of atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	0.588588820301783
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	96.3341730538922
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.479904844696873
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.719164872007873
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.818007335322811
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.916849798637748
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.958424899318874
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.958424899318874
RDKit	2D	SlogP_VSA11	MOE logP VSA Descriptor 11	MOE-type descriptor	5.74951183328391
RDKit	2D	SlogP_VSA12	MOE logP VSA Descriptor 12	MOE-type descriptor	34.8028196706975
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	5.10652739484071
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	12.1327341369232
RDKit	2D	SlogP_VSA7	MOE logP VSA Descriptor 7	MOE-type descriptor	15.067899941224
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.877847318204548
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.568116923664618
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix descriptor	2.23281988093226
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-0.380459401953825
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-0.304043493034346
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-0.149128588845198
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	2.19117647058824
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	5.10652739484071
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	34.8028196706975
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	27.2006340781472
RDKit	2D	SMR_VSA9	MOE MR VSA Descriptor 9	MOE-type descriptor	5.74951183328391
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	11.5942389221557
PaDEL	2D	SP.0	Simple path, order 0	PaDEL ChiPath descriptor	7.7236146391316
PaDEL	2D	SP.1	Simple path, order 1	PaDEL ChiPath descriptor	4.60906090528062
PaDEL	2D	SP.2	Simple path, order 2	PaDEL ChiPath descriptor	4.38054005756188
PaDEL	2D	SP.3	Simple path, order 3	PaDEL ChiPath descriptor	3.42994913711594
PaDEL	2D	SP.4	Simple path, order 4	PaDEL ChiPath descriptor	2.10210164841809
PaDEL	2D	SP.5	Simple path, order 5	PaDEL ChiPath descriptor	1.57683424727226
PaDEL	2D	SP.6	Simple path, order 6	PaDEL ChiPath descriptor	0.601579284708122
PaDEL	2D	SP.7	Simple path, order 7	PaDEL ChiPath descriptor	0.111111111111111
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	35.1277430834702
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	36.6195300633775
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix descriptor	29.0040178901213
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	41.6246524354584
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	42.7245701457509
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	40.1546971049664
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	29.1603732281842
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	45.6779253585061
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	83.4278981239305
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	35.654451474393
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	36.9604002175763
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	30.1680319839991
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	41.4666967100834
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	42.6277525050367
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	40.078952120643
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	30.3226942899826
PaDEL	2D	SPC.4	Simple path cluster, order 4	ChiPathCluster descriptor	2.15380676220055
PaDEL	2D	SPC.5	Simple path cluster, order 5	ChiPathCluster descriptor	2.17273214735049
PaDEL	2D	SPC.6	Simple path cluster, order 6	ChiPathCluster descriptor	3.37359468253834
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	31.9620683048707
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	54.7967115922635
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	24.7261598393551
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	25.4604654848513
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix descriptor	21.6196335333625
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	28.5823753952381
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	28.5885130328394
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	27.2176298926289
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	21.7099472507472
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	13.6549019607843
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	2.34167592878405e-08
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	4.56779253585061
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	8.34278981239305
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.5654451474393
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.69604002175763
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.01680319839991
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	4.14666967100835
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	4.26277525050367
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	4.0078952120643
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.03226942899826
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	22.8389626792531
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	41.7139490619653
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	17.6528395297001
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	18.2490510471875
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix descriptor	15.106576099027
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	20.2820993167088
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	20.7432106445953
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	19.6661618669787
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	15.1824744771051
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.84195071633818
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.84020689108317
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	4.13222338618679
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.81161889111075
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	4.19680092496328
PaDEL	2D	SpMax1_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	3.79426019495971
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.99329859465848
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.96951838677649
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	3.682609944632
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.94650109243082
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.55626161345387
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	2.90127610425431
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.88172389046042
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.90071143547623
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	3.3534085570595
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.7762820474968
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.80535620225745
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	2.76080991032697
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.13797069842633
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.18422893527497
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	2.97220131091667
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.84243690460296
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.48815428225832
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.74089004833422
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.75039226964693
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.73681275572493
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	2.32492005505257
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.50525620641523
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.39294544576767
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.47892543183568
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.59249804608497
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.62172392888267
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	1.96468776170713
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.47122113325433
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.24244543492291
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.32632057374273
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.01006903257937
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.1548810579752
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	1.40311953194884
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.727816654940403
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.682424722150528
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.611869818586845
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.660372912758361
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.662207434312965
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.541320896603318
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.559897467161299
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.273184154841728
PaDEL	2D	SpMax8_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.420555347147765
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.7941974703227
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.79355723462772
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	1.78965194510282
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.84508124387582
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.82949362606355
PaDEL	2D	SpMin1_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.8560336651298
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.845092604308363
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.864146508624167
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	1.02273289041459
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.04932231920449
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.965680798490256
PaDEL	2D	SpMin2_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.04306385232683
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.830153628804599
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.804335845476498
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	0.738462793848097
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.890903753904634
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.829687746991662
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.929432465639758
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.084192872692658
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.157090780073429
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	0.389079233347273
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.415002756590819
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.139391372724232
PaDEL	2D	SpMin4_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.445646602511948
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.475823905041243
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.521850065064447
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	0.00361708541139865
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.15351859831886
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.181231351538819
PaDEL	2D	SpMin5_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.0393776441058479
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.660372912758361
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.662207434312965
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.541320896603318
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.559897467161299
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.273184154841728
PaDEL	2D	SpMin6_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.420555347147765
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.01006903257937
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.1548810579752
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	1.40311953194884
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.727816654940403
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.682424722150528
PaDEL	2D	SpMin7_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.611869818586845
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.59249804608497
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.62172392888267
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	1.96468776170713
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.47122113325433
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.24244543492291
PaDEL	2D	SpMin8_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.32632057374273
PaDEL	2D	SRW10	Self-returning walk count of order 10	WalkCount descriptor	9.06658546833104
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	3.04452243772342
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	4.34380542185368
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	5.84354441703136
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	7.43425738213314
PaDEL	2D	SsCl	Sum of atom-type E-State: -Cl	Electrotopological State Atom Type descriptor	2.64344993141289
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	13.9588492352513
PaDEL	2D	SsOH	Sum of atom-type E-State: -OH	Electrotopological State Atom Type descriptor	9.309780521262
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type descriptor	20.7037037037037
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	10.8001084876857
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type descriptor	8.75047325102881
PaDEL	3D	TDB1e	3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	11.6110426787717
PaDEL	3D	TDB1i	3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation 3D descriptor	195.409960115757
PaDEL	3D	TDB1m	3D topological distance based autocorrelation - lag 1 / weighted by mass	Auto correlation 3D descriptor	286.008744722027
PaDEL	3D	TDB1p	3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation 3D descriptor	3.61370262155281
PaDEL	3D	TDB1r	3D topological distance based autocorrelation - lag 1 / weighted by covalent radius	Auto correlation 3D descriptor	0.766964023938247
PaDEL	3D	TDB1s	3D topological distance based autocorrelation - lag 1 / weighted by I-state	Auto correlation 3D descriptor	4.75330582584615
PaDEL	3D	TDB1u	3D topological distance based autocorrelation - lag 1 / unweighted	Auto correlation 3D descriptor	1.38953415715276
PaDEL	3D	TDB1v	3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation 3D descriptor	513.926019086402
PaDEL	3D	TDB2e	3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	20.3830380730611
PaDEL	3D	TDB2i	3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation 3D descriptor	345.057900164955
PaDEL	3D	TDB2m	3D topological distance based autocorrelation - lag 2 / weighted by mass	Auto correlation 3D descriptor	529.326652509267
PaDEL	3D	TDB2p	3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation 3D descriptor	6.19592307845986
PaDEL	3D	TDB2r	3D topological distance based autocorrelation - lag 2 / weighted by covalent radius	Auto correlation 3D descriptor	1.32442043073811
PaDEL	3D	TDB2s	3D topological distance based autocorrelation - lag 2 / weighted by I-state	Auto correlation 3D descriptor	8.19835776248548
PaDEL	3D	TDB2u	3D topological distance based autocorrelation - lag 2 / unweighted	Auto correlation 3D descriptor	2.42397827602524
PaDEL	3D	TDB2v	3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation 3D descriptor	858.027028397435
PaDEL	3D	TDB3e	3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	29.5882549142033
PaDEL	3D	TDB3i	3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation 3D descriptor	507.793189822371
PaDEL	3D	TDB3m	3D topological distance based autocorrelation - lag 3 / weighted by mass	Auto correlation 3D descriptor	834.600349737359
PaDEL	3D	TDB3p	3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation 3D descriptor	7.66674794774258
PaDEL	3D	TDB3r	3D topological distance based autocorrelation - lag 3 / weighted by covalent radius	Auto correlation 3D descriptor	1.70660051711172
PaDEL	3D	TDB3s	3D topological distance based autocorrelation - lag 3 / weighted by I-state	Auto correlation 3D descriptor	11.1589841185322
PaDEL	3D	TDB3u	3D topological distance based autocorrelation - lag 3 / unweighted	Auto correlation 3D descriptor	3.31357883833806
PaDEL	3D	TDB3v	3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation 3D descriptor	998.334658833348
PaDEL	3D	TDB4e	3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	39.5840559243998
PaDEL	3D	TDB4i	3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation 3D descriptor	709.059114019036
PaDEL	3D	TDB4m	3D topological distance based autocorrelation - lag 4 / weighted by mass	Auto correlation 3D descriptor	1065.3245803482
PaDEL	3D	TDB4p	3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation 3D descriptor	8.47941448342405
PaDEL	3D	TDB4r	3D topological distance based autocorrelation - lag 4 / weighted by covalent radius	Auto correlation 3D descriptor	1.95688157984952
PaDEL	3D	TDB4s	3D topological distance based autocorrelation - lag 4 / weighted by I-state	Auto correlation 3D descriptor	12.9071443174175
PaDEL	3D	TDB4u	3D topological distance based autocorrelation - lag 4 / unweighted	Auto correlation 3D descriptor	4.32108619253001
PaDEL	3D	TDB4v	3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation 3D descriptor	1020.3380177335
PaDEL	3D	TDB5e	3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	49.8034567815266
PaDEL	3D	TDB5i	3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation 3D descriptor	928.176694344501
PaDEL	3D	TDB5m	3D topological distance based autocorrelation - lag 5 / weighted by mass	Auto correlation 3D descriptor	1909.11483536295
PaDEL	3D	TDB5p	3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation 3D descriptor	9.62347863788107
PaDEL	3D	TDB5r	3D topological distance based autocorrelation - lag 5 / weighted by covalent radius	Auto correlation 3D descriptor	2.3237491540854
PaDEL	3D	TDB5s	3D topological distance based autocorrelation - lag 5 / weighted by I-state	Auto correlation 3D descriptor	13.9554884286771
PaDEL	3D	TDB5u	3D topological distance based autocorrelation - lag 5 / unweighted	Auto correlation 3D descriptor	5.33382294143041
PaDEL	3D	TDB5v	3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation 3D descriptor	1106.34433224019
PaDEL	3D	TDB6e	3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	56.3783884701216
PaDEL	3D	TDB6i	3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation 3D descriptor	1103.75490688775
PaDEL	3D	TDB6m	3D topological distance based autocorrelation - lag 6 / weighted by mass	Auto correlation 3D descriptor	223.665820925031
PaDEL	3D	TDB6p	3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation 3D descriptor	9.09851210445909
PaDEL	3D	TDB6r	3D topological distance based autocorrelation - lag 6 / weighted by covalent radius	Auto correlation 3D descriptor	2.00296255333943
PaDEL	3D	TDB6s	3D topological distance based autocorrelation - lag 6 / weighted by I-state	Auto correlation 3D descriptor	8.42295209544744
PaDEL	3D	TDB6u	3D topological distance based autocorrelation - lag 6 / unweighted	Auto correlation 3D descriptor	6.25925797918571
PaDEL	3D	TDB6v	3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation 3D descriptor	783.415701843403
PaDEL	3D	Te	T total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	5.70172604613313
PaDEL	3D	THSA	Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2	CPSA descriptor	477.49073286896
PaDEL	3D	Ti	T total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	5.66467622430167
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	23.0861663271803
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	34.5959413315073
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	39.3508288336707
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content descriptor	44.1057163358342
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content descriptor	46.1057163358342
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content descriptor	46.1057163358342
PaDEL	3D	Tm	T total size index / weighted by relative mass	PaDEL WHIM descriptor	6.87496665322793
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	5
PaDEL	2D	TopoPSA	Topological polar surface area	TPSA descriptor	20.23
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological descriptor	3
PaDEL	2D	topoShape	Petitjean topological shape index	Topological descriptor	0.666666666666667
PaDEL	3D	Tp	T total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	5.4923166521662
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	96
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	5.65248918026865
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	20.23
PaDEL	2D	TPSA	Topological polar surface area	Molecular property descriptor	81.4893709611531
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	20.23
PaDEL	3D	Ts	T total size index / weighted by relative I-state	PaDEL WHIM descriptor	5.39177757938721
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	9.28757915231698
PaDEL	3D	Tu	T total size index / unweighted	PaDEL WHIM descriptor	5.42231986662722
PaDEL	3D	Tv	T total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	5.17383622927909
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	84.782467037594
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]	VABC descriptor	135.589961664661
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	4.32192809488736
PaDEL	2D	VC.3	Valence cluster, order 3	ChiCluster descriptor	0.555539975467773
PaDEL	2D	VC.5	Valence cluster, order 5	ChiCluster descriptor	0.149400569879283
PaDEL	2D	VCH.6	Valence chain, order 6	ChiChain descriptor	0.0208333333333333
PaDEL	2D	VCH.7	Valence chain, order 7	ChiChain descriptor	0.0801852885954792
PaDEL	3D	Ve	V total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	13.3722219389164
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	1.11022302462516e-16
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	3.33066907387547e-16
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.0110726548975426
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.00955174077111093
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.0822111259952219
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.331912539325442
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.0513049244477531
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.0982893879684994
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.079586759794192
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	1.11022302462516e-17
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	3.33066907387547e-17
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.00110726548975426
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.000955174077111093
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.00822111259952219
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.0331912539325442
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.00513049244477531
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.00982893879684994
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.0079586759794192
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	-36.7368005696771
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	-35.638188281009
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-4.5032767328728
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-4.65103186140294
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-2.49846463333943
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-1.10288378053768
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-2.96996853827887
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-2.31983921321615
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-2.53090753421069
PaDEL	3D	Vi	V total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	13.3749137294754
PaDEL	3D	Vm	V total size index / weighted by relative mass	PaDEL WHIM descriptor	16.4139222631061
PaDEL	3D	Vp	V total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	12.2897323459424
PaDEL	2D	VP.0	Valence path, order 0	PaDEL ChiPath descriptor	7.00359439096226
PaDEL	2D	VP.1	Valence path, order 1	PaDEL ChiPath descriptor	3.57914746467075
PaDEL	2D	VP.2	Valence path, order 2	PaDEL ChiPath descriptor	2.93932881786574
PaDEL	2D	VP.3	Valence path, order 3	PaDEL ChiPath descriptor	2.01462346183487
PaDEL	2D	VP.4	Valence path, order 4	PaDEL ChiPath descriptor	1.05314480349381
PaDEL	2D	VP.5	Valence path, order 5	PaDEL ChiPath descriptor	0.683024948768564
PaDEL	2D	VP.6	Valence path, order 6	PaDEL ChiPath descriptor	0.225062921618624
PaDEL	2D	VP.7	Valence path, order 7	PaDEL ChiPath descriptor	0.0373501424698207
PaDEL	2D	VPC.4	Valence path cluster, order 4	ChiPathCluster descriptor	1.11604989753713
PaDEL	2D	VPC.5	Valence path cluster, order 5	ChiPathCluster descriptor	0.977164903670185
PaDEL	2D	VPC.6	Valence path cluster, order 6	ChiPathCluster descriptor	1.32210553364997
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	4000017.9861954
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	4000017.57982967
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	49.1293584835792
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	49.8823704428426
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	48.7331253887982
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	86.5729360300508
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	76.4618881500897
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	61.3972886907828
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	48.6299728945441
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	400001.79861954
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	400001.757982967
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	4.91293584835792
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	4.98823704428426
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	4.87331253887982
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	8.65729360300508
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	7.64618881500897
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	6.13972886907828
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	4.86299728945441
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	15.2018094156229
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	15.2018093140319
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.89445678856588
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.9096676425945
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.88635899165074
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	4.46098724975077
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	4.33679242257609
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	4.11736567604753
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.88424006703417
PaDEL	3D	Vs	V total size index / weighted by relative I-state	PaDEL WHIM descriptor	12.3374342259888
RDKit	2D	VSA_EState10	VSA EState Descriptor 10	MOE-type descriptor	16.5866049382716
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	9.78509259259259
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-0.059197530864197
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	2.6875
PaDEL	3D	Vu	V total size index / unweighted	PaDEL WHIM descriptor	12.4885676502545
PaDEL	3D	Vv	V total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	11.2052767441005
PaDEL	3D	WNSA.1	PNSA-1 * total molecular surface area /1000	CPSA descriptor	172.878716219463
PaDEL	3D	WNSA.2	PNSA-2 * total molecular surface area / 1000	CPSA descriptor	-130.015924576917
PaDEL	3D	WNSA.3	PNSA-3 * total molecular surface area / 1000	CPSA descriptor	-22.9895664359606
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	111
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers descriptor	13
PaDEL	3D	WPSA.1	PPSA-1 * total molecular surface area / 1000	CPSA descriptor	139.580040258461
PaDEL	3D	WPSA.2	PPSA-2 * total molecular surface area /1000	CPSA descriptor	104.973176476215
PaDEL	3D	WPSA.3	PPSA-3 * total molecular surface area / 1000	CPSA descriptor	15.7984596523657
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	19.2248696806366
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	1.92248696806366
PaDEL	2D	WTPT.3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path descriptor	9.96362004543267
PaDEL	2D	WTPT.4	Sum of path lengths starting from oxygens	PaDEL Weighted Path descriptor	2.49090501135817
PaDEL	2D	XLogP	XLogP	XLogP descriptor	2.466
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	48
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	47.1733773792204
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	43.7709762989226
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	40.1072951593736
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	33.9125630317167
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	29.4652591535015
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	29.4652591535015

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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.

2,4,5-Trichlorophenol

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