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	7.3036486
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	157.172124596412
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	82.3990917499999
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	1.65502580718205
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	3.06666666666667
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	237.911844529668
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.52845333333333
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	144.073158953471
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	88.9586255238095
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.98936451285714
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	3.21693121693122
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	283.656426893788
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.38512872727273
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	143.555031913656
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	77.3001006060606
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.84787642014694
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	2.86195286195286
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	255.70081797315
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.336662
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	151.19786057782
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	59.7459977857143
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.55520874605345
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	2.6984126984127
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	207.073519172007
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.3032321
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	156.95869713962
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	42.077411925
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.29976352897735
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	2.60833333333333
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	162.587738670022
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.192319375
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	164.922269030201
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	22.31526746875
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	1.01709332230128
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	2.20833333333333
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	114.350590234681
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	6.938208
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	175.02614383058
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	5.441016
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.683637784074389
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	1.5
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	62.0726145479982
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	6.718464
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	184.917652024249
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	1.016064
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.444612904849
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	1
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	31.0837444309303
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.00858527597710376
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.01850779
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	1.51769723138813
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	31.1413674475
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	0.238790500950128
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	0.506666666666667
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	53.5344011181534
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.00419640472355107
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00446485666666659
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.420314236435902
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-0.0485262379762058
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.03937458172533
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.165925925925926
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	6.1305764931557
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.000290121853997959
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00025208272727276
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.147915148922679
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-1.32414402477274
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.0183634456295287
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.00835016835016838
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-3.57474971256578
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.000315649959734423
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.000121589999999983
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.233688739766567
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-2.32218918321429
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.0291249407104726
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.0139682539682539
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-5.76098607381961
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.000131302372213796
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00174709499999999
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.446116902189123
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-7.56818322375
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.0696666330841238
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.0183333333333334
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-15.0054318730067
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.00176458746204601
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00354870250000002
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	-0.139941163705357
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-6.65177773812499
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	-0.0389450821517309
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.115
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	-9.76184214772837
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.000997676860090322
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00239070999999989
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.443178987559451
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	10.8364968441667
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.0862309841796746
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.06
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	19.5682180971534
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.00580028253128873
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0114704099999998
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	1.25953181391882
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	37.8403371025
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.273805056716822
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.36
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	64.0525839940262
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	11
PaDEL	3D	Ae	A total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	13.0650011800908
PaDEL	3D	Ai	A total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	14.5795040198886
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	0.7511
PaDEL	2D	ALogp2	Square of AlogP	ALOGP descriptor	0.56415121
PaDEL	3D	Am	A total size index / weighted by relative mass	PaDEL WHIM descriptor	5.64627901373108
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	52.7026
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	7.1536749644
PaDEL	3D	Ap	A total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	8.69648286087549
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	24.701137
PaDEL	3D	As	A total size index / weighted by relative I-state	PaDEL WHIM descriptor	13.0774467526882
PaDEL	2D	ASP.0	Average simple path, order 0	PaDEL ChiPath descriptor	0.698345297806792
PaDEL	2D	ASP.1	Average simple path, order 1	PaDEL ChiPath descriptor	0.448084174809312
PaDEL	2D	ASP.2	Average simple path, order 2	PaDEL ChiPath descriptor	0.288536178766159
PaDEL	2D	ASP.3	Average simple path, order 3	PaDEL ChiPath descriptor	0.187293046662333
PaDEL	2D	ASP.4	Average simple path, order 4	PaDEL ChiPath descriptor	0.125383960079205
PaDEL	2D	ASP.5	Average simple path, order 5	PaDEL ChiPath descriptor	0.0837792556778583
PaDEL	2D	ASP.6	Average simple path, order 6	PaDEL ChiPath descriptor	0.0596275251933385
PaDEL	2D	ASP.7	Average simple path, order 7	PaDEL ChiPath descriptor	0.0405240193276083
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.312470778262821
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	20
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	146.072972
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	3143.44249192824
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1647.981835
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	33.100516143641
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	61.3333333333333
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	4758.23689059335
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	158.09752
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	3025.5363380229
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	1868.131136
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	41.77665477
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	67.5555555555556
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	5956.78496476956
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	243.709248
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	4737.31605315065
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	2550.90332
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	60.979921864849
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	94.4444444444444
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	8438.12699311395
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	308.139804
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	6350.31014426845
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	2509.331907
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	65.318767334245
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	113.333333333333
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	8697.08780522429
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	292.129284
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	6278.3478855848
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1683.096477
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	51.990541159094
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	104.333333333333
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	6503.5095468009
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	230.15422
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	5277.51260896644
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	714.088559
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	32.546986313641
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	70.6666666666667
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	3659.21888750978
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	124.887744
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	3150.47058895044
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	97.938288
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	12.305480113339
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	27
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	1117.30706186397
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	26.873856
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	739.670608096996
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	4.064256
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	1.778451619396
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	4
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	124.334977723721
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.171705519542075
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.3701558
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	30.3539446277625
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	622.82734895
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	4.77581001900255
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	10.1333333333333
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	1070.68802236307
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.0881244991945725
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0937619899999983
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	8.82659896515393
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-1.01905099750032
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.826866216231931
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-3.48444444444445
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	128.74210635627
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.00957402118193263
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00831873000000109
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-4.88119991444841
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-43.6967528175004
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.605993705774447
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.275555555555557
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-117.966740514671
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.0132572983088458
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00510677999999931
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-9.81492707019583
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-97.5319456950002
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-1.22324750983985
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.586666666666666
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-241.961415100424
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.00525209488855183
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0698837999999997
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-17.8446760875649
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-302.72732895
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-2.78666532336495
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.733333333333334
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-600.217274920268
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.0564667987854723
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.113558480000001
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	-4.47811723857141
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-212.85688762
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	-1.24624262885539
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-3.68
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	-312.378948727308
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.0179581834816258
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0430327799999979
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	7.97722177607011
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	195.056943195
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	1.55215771523414
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	1.08
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	352.227925748761
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.0232011301251549
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0458816399999992
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	5.03812725567527
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	151.36134841
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	1.09522022686729
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	1.44
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	256.210335976105
PaDEL	3D	Au	A total size index / unweighted	PaDEL WHIM descriptor	13.4012992959346
PaDEL	3D	Av	A total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	7.45326570932948
PaDEL	2D	AVP.0	Average valence path, order 0	PaDEL ChiPath descriptor	0.556254741228819
PaDEL	2D	AVP.1	Average valence path, order 1	PaDEL ChiPath descriptor	0.300836861636728
PaDEL	2D	AVP.2	Average valence path, order 2	PaDEL ChiPath descriptor	0.160523479560879
PaDEL	2D	AVP.3	Average valence path, order 3	PaDEL ChiPath descriptor	0.0868267409409756
PaDEL	2D	AVP.4	Average valence path, order 4	PaDEL ChiPath descriptor	0.0480947227546959
PaDEL	2D	AVP.5	Average valence path, order 5	PaDEL ChiPath descriptor	0.026842945422932
PaDEL	2D	AVP.6	Average valence path, order 6	PaDEL ChiPath descriptor	0.0152256473734657
PaDEL	2D	AVP.7	Average valence path, order 7	PaDEL ChiPath descriptor	0.00858657656657061
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.91316116360486
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.0887809121116395
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.301970556938329
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	9.41075897023029
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	6.0627750105261
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	14.0030790958152
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	374.034490398679
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.262634534388381
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.458846358804064
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.588001397248829
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.754490974745134
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.855649329862682
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.876923935218019
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	21
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	9.178863
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types descriptor	8
PaDEL	2D	C3SP2	Doubly bound carbon bound to three other carbons	PaDEL Carbon Types descriptor	2
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	7.68179827587471
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	6.11880215351701
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	6.11880215351701
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	5.37701009771175
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	3.61004233964073
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	3.61004233964073
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	2.56837567297407
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.56837567297407
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	1.82336155976049
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.82336155976049
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	1.2504627916221
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.2504627916221
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	3.08743029809272
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.16514844544032
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.55806297293651
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.775488750216348
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.300000000000001
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.2
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	3.53029
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	48.7764
PaDEL	3D	De	D total accessibility index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.23546243791212
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	3.85333333333333
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	3.85333333333333
PaDEL	3D	Di	D total accessibility index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.40001414825359
PaDEL	3D	Dm	D total accessibility index / weighted by relative mass	PaDEL WHIM descriptor	0.479304933228563
PaDEL	3D	Dp	D total accessibility index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.780197572931596
PaDEL	3D	DPSA.1	Difference of PPSA-1 and PNSA-1	CPSA descriptor	71.3694256322374
PaDEL	3D	DPSA.2	Difference of FPSA-2 and PNSA-2	CPSA descriptor	327.604859094699
PaDEL	3D	DPSA.3	Difference of PPSA-3 and PNSA-3	CPSA descriptor	34.1571047594788
PaDEL	3D	Ds	D total accessibility index / weighted by relative I-state	PaDEL WHIM descriptor	1.23638182059504
PaDEL	3D	Du	D total accessibility index / unweighted	PaDEL WHIM descriptor	1.27571958388507
PaDEL	3D	Dv	D total accessibility index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.654545378482827
PaDEL	3D	E1e	1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.533511263259033
PaDEL	3D	E1i	1st component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.585179053479927
PaDEL	3D	E1m	1st component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.269917664344057
PaDEL	3D	E1p	1st component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.392418646964052
PaDEL	3D	E1s	1st component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.534702087359451
PaDEL	3D	E1u	1st component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.546947558151974
PaDEL	3D	E1v	1st component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.345948675580967
PaDEL	3D	E2e	2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.53434773839037
PaDEL	3D	E2i	2nd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.606900316371219
PaDEL	3D	E2m	2nd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.196470937000134
PaDEL	3D	E2p	2nd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.315649554546674
PaDEL	3D	E2s	2nd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.53401779557443
PaDEL	3D	E2u	2nd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.547662262171431
PaDEL	3D	E2v	2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.263234775808732
PaDEL	3D	E3e	3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.167603436262715
PaDEL	3D	E3i	3rd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.207934778402439
PaDEL	3D	E3m	3rd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.012916331884373
PaDEL	3D	E3p	3rd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.07212937142087
PaDEL	3D	E3s	3rd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.16766193766116
PaDEL	3D	E3u	3rd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.18110976356166
PaDEL	3D	E3v	3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.045361927093128
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	99
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.934601642648509
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	25.9649722222407
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	77.5664634296461
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	21.0226764945455
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	20.8483442787223
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	21.018059658803
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	22.4375266338378
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	22.6946169304825
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	21.9995295090285
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	21.0173231346269
RDKit	2D	EState_VSA4	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	11.0736104891484
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	5.3862242144648
RDKit	2D	EState_VSA7	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	30.331835342308
RDKit	2D	EState_VSA8	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	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	5.73366747716219
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom descriptor	5.4
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom descriptor	0.49091
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom descriptor	13.75
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom descriptor	7.5
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom descriptor	6.25
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom descriptor	1.25
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.68182
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.56818
PaDEL	2D	ETA_dAlpha_B	A measure of count of hydrogen bond acceptor atoms and/or polar surface area	Extended Topochemical Atom descriptor	0.00909
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom descriptor	1.25
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom descriptor	0.11364
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom descriptor	0.09806
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom descriptor	0.08
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom descriptor	-0.01806
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom descriptor	0.06713
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom descriptor	0.04762
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.54
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.73636
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.44194
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.46
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.66923
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom descriptor	5.69668
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom descriptor	0.03701
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom descriptor	0.20901
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom descriptor	7.37489
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom descriptor	3.0406
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom descriptor	2.33639
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom descriptor	13.07157
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom descriptor	5.37699
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom descriptor	0.51788
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom descriptor	0.00336
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom descriptor	0.019
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom descriptor	0.67044
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom descriptor	0.27642
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom descriptor	0.2124
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom descriptor	0.66667
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom descriptor	0.07407
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom descriptor	0.27778
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	143.073499288
PaDEL	2D	FMF	Complexity of a molecule	FMF descriptor	0.5
PaDEL	3D	FNSA.1	PNSA-1 / total molecular surface area	CPSA descriptor	0.423072106868406
PaDEL	3D	FNSA.2	PNSA-2 / total molecular surface area	CPSA descriptor	-0.298790207763366
PaDEL	3D	FNSA.3	PNSA-3 / total molecular surface area	CPSA descriptor	-0.031540749663761
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	0.818181818181818
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.54545454545455
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.36363636363636
PaDEL	3D	FPSA.1	PPSA-1 / total molecular surface area	CPSA descriptor	0.576927893131595
PaDEL	3D	FPSA.2	PPSA-2 / total molecular surface area	CPSA descriptor	0.407449232068821
PaDEL	3D	FPSA.3	PPSA-3 / total molecular surface area	CPSA descriptor	0.042093977850004
RDKit	1D	fr_aniline	Number of anilines	Constitutional descriptor	1
RDKit	1D	fr_ArN	Number of N functional groups attached to aromatics	Constitutional descriptor	1
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	2
RDKit	1D	fr_bicyclic	Bicyclic	Constitutional descriptor	1
RDKit	1D	fr_NH2	Number of Primary amines	Constitutional descriptor	1
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	34.01
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	1.5148413195049
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.33399143459772
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.756161391846843
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.86389788121241
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.73365228637678
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	1.37896825396825
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.761215769945267
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.620867425160944
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.60729612184432
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1.03287288616165
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	0.899015117312662
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.00982134310204
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.656565656565657
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	0.981831508271197
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.789159468695672
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.893719167262362
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	1.10162369756299
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	0.989017731747073
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.05603698081537
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.850694444444444
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	1.03570331846876
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	1.09612561590906
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.20136480368537
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	1.24910486180296
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1.19523385941946
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.21827005840699
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	1.12760416666667
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	1.209649273545
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	1.39792693922177
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.35629848296312
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	1.03948147469319
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	1.22454519675199
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	1.11874097019029
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	1.38997395833333
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	1.15162642796002
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.863873694591439
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.719614401407311
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.585556031551975
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.75872778983346
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.688062838172529
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.78125
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.715359613666177
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.106649095190754
PaDEL	3D	geomDiameter	Geometrical diameter	PaDEL Petitjean Shape Index descriptor	7.19101456332832
PaDEL	3D	geomRadius	Geometrical radius (minimum geometric eccentricity)	PaDEL Petitjean Shape Index descriptor	3.89471704235365
PaDEL	3D	geomShape	Petitjean geometric shape index	PaDEL Petitjean Shape Index descriptor	0.846350963402118
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge descriptor	1.5
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge descriptor	1.33333333333333
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge descriptor	0.6875
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge descriptor	0.435555555555556
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge descriptor	0.0625
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type descriptor	0.850092592592593
PaDEL	3D	GRAV.1	Gravitational index of heavy atoms	Gravitational Index descriptor	892.275971899079
PaDEL	3D	GRAV.2	Square root of gravitational index of heavy atoms	Gravitational Index descriptor	29.8709888001566
PaDEL	3D	GRAV.3	Cube root of gravitational index of heavy atoms	Gravitational Index descriptor	9.62719420383497
PaDEL	3D	GRAV.4	Gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	1595.54481894749
PaDEL	3D	GRAV.5	Square root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	39.944271415905
PaDEL	3D	GRAV.6	Cube root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	11.6852050042133
PaDEL	3D	GRAVH.1	Gravitational index - hydrogens included	Gravitational Index descriptor	990.833193583664
PaDEL	3D	GRAVH.2	Square root of hydrogen-included gravitational index	Gravitational Index descriptor	31.4775029756756
PaDEL	3D	GRAVH.3	Cube root of hydrogen-included gravitational index	Gravitational Index descriptor	9.96935013315487
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-1.5
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	10
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	11
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	134.117
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type descriptor	0.498125
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type descriptor	0.265625
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.23449779679464
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.15677964944704
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	2.76386512195085
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content descriptor	3.54643934467101
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content descriptor	4.02192809488736
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content descriptor	4.12192809488736
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.002995079289531
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	505.763734556388
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.125
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge descriptor	0.0833333333333334
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge descriptor	0.0458333333333333
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge descriptor	0.0483950617283951
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge descriptor	0.0208333333333333
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.323395061728395
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	6.22562358276644
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	2.27407847800238
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	0.944444444444444
PaDEL	3D	Ke	K global shape index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.499999985960561
PaDEL	3D	Ki	K global shape index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.499999985486213
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	7.63888888888889
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	3.1640625
PaDEL	2D	Kier3	Third kappa (Îº) shape index	KappaShape Indices descriptor	1.45124716553288
PaDEL	3D	Km	K global shape index / weighted by relative mass	PaDEL WHIM descriptor	0.499999992210331
PaDEL	3D	Kp	K global shape index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.499999987950064
PaDEL	3D	Ks	K global shape index / weighted by relative I-state	PaDEL WHIM descriptor	0.499999985982292
PaDEL	3D	Ku	K global shape index / unweighted	PaDEL WHIM descriptor	0.499999985804689
PaDEL	3D	Kv	K global shape index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.499999989077731
PaDEL	3D	L1e	1st component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	4.38582463992049
PaDEL	3D	L1i	1st component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	4.59020147366247
PaDEL	3D	L1m	1st component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	3.1221841117794
PaDEL	3D	L1p	1st component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	3.76450012970646
PaDEL	3D	L1s	1st component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	4.39137217679755
PaDEL	3D	L1u	1st component size directional WHIM index / unweighted	PaDEL WHIM descriptor	4.44279077917691
PaDEL	3D	L1v	1st component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	3.53472266738969
PaDEL	3D	L2e	2nd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	2.97891542527956
PaDEL	3D	L2i	2nd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	3.17622298714346
PaDEL	3D	L2m	2nd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	1.80843879967833
PaDEL	3D	L2p	2nd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	2.31012943679089
PaDEL	3D	L2s	2nd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	2.97798631468181
PaDEL	3D	L2u	2nd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	3.01641455460759
PaDEL	3D	L2v	2nd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	2.10858564554365
PaDEL	3D	L3e	3rd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	6.89312157687539e-08
PaDEL	3D	L3i	3rd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	7.51468225626715e-08
PaDEL	3D	L3m	3rd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	2.56052810295616e-08
PaDEL	3D	L3p	3rd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	4.87992650732849e-08
PaDEL	3D	L3s	3rd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	6.88676784968278e-08
PaDEL	3D	L3u	3rd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	7.05904925624168e-08
PaDEL	3D	L3v	3rd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	4.10918198367622e-08
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	65.4529583482449
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type descriptor	3.48706611111111
PaDEL	3D	LOBMAX	The maximum L/B ratio	Length Over Breadth descriptor	1.22867334007983
PaDEL	3D	LOBMIN	The L/B ratio for the rotation that results in the minimum area	Length Over Breadth descriptor	1.1476579714845
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	3.0032
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	0.9574
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.488790894403692
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.24124202115253
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.276942085511661
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-0.00155825649140213
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.164891742211947
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.327485380116959
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.114516579341668
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.0337929560763906
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0136203580909855
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.0974602482389665
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-0.0425204200491537
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.0769019100695466
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.0164805954279639
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-0.0667748146593834
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.0367664313385191
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0065696660703403
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.153975862203313
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-0.0745692746835596
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.121968590017555
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.0275689223057644
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-0.10761278642316
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.0152939023234627
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0943978184321301
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.293943279965723
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-0.243026682643558
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.291747924674248
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.0361842105263158
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.280295129105654
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.205536486742188
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.191741018241509
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	-0.0922062456273724
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-0.213599410794627
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	-0.163093096236122
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.226973684210526
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	-0.182347087925453
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.116207896257621
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.129173175187307
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.292007508740137
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.34797755308708
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.361115638338078
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.118421052631579
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.365526048455558
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.675608162947542
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.619761192449223
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	0.829896627515632
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	1.21511482006349
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	1.14663295075547
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.710526315789474
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	1.19647521324949
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	5.7562037037037
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.398225856962052
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	0.816574074074074
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	0.816574074074074
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	1.7562037037037
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	1.7562037037037
PaDEL	2D	maxdsCH	Maximum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	2.0612037037037
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1.20138888888889
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	5.7562037037037
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	maxHBd	Maximum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.498125
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.477777777777778
PaDEL	2D	maxHother	Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.477777777777778
PaDEL	2D	maxHsNH2	Maximum atom-type H E-State: -NH2	Electrotopological State Atom Type descriptor	0.498125
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.039321127057829
PaDEL	2D	maxsNH2	Maximum atom-type E-State: -NH2	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	2.0612037037037
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	1.1852
PaDEL	2D	MDEC.22	Molecular distance edge between all secondary carbons	MDE descriptor	8.73702866094707
PaDEL	2D	MDEC.23	Molecular distance edge between all secondary and tertiary carbons	MDE descriptor	10.1273658198893
PaDEL	2D	MDEC.33	Molecular distance edge between all tertiary carbons	MDE descriptor	2.3811015779523
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type descriptor	2.09090909090909
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.47075110778443
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	9.54847184630125
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	16.8357327370355
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	24.1207584070812
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	27.9376768422303
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	29.5161038039327
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	30.7161038039327
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.850092592592593
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.039321127057829
PaDEL	2D	mindsCH	Minimum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	1.91898148148148
PaDEL	2D	mindssC	Minimum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	0.850092592592593
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.850092592592593
PaDEL	2D	minHBa	Minimum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	minHBd	Minimum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.498125
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.456944444444444
PaDEL	2D	minHother	Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.456944444444444
PaDEL	2D	minHsNH2	Minimum atom-type H E-State: -NH2	Electrotopological State Atom Type descriptor	0.498125
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.398225856962052
PaDEL	2D	minsNH2	Minimum atom-type E-State: -NH2	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	0.850092592592593
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.25
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.461
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.51
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	1.667
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	6.474
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	1.353
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	2.45
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	2.422
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	48.3604
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	143.189
PaDEL	3D	MOMI.R	Radius of gyration	Moment Of Inertia descriptor	4.36330477855684
PaDEL	3D	MOMI.X	Moment of inertia along X axis	Moment Of Inertia descriptor	705.2310355643
PaDEL	3D	MOMI.XY	X/Y	Moment Of Inertia descriptor	1.57871487894477
PaDEL	3D	MOMI.XZ	X/Z	Moment Of Inertia descriptor	2.72796655547412
PaDEL	3D	MOMI.Y	Moment of inertia along Y axis	Moment Of Inertia descriptor	446.712097903126
PaDEL	3D	MOMI.YZ	Y/Z	Moment Of Inertia descriptor	1.72796658336274
PaDEL	3D	MOMI.Z	Moment of inertia along Z axis	Moment Of Inertia descriptor	258.51894487091
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	0.712608892215569
PaDEL	2D	MPC10	Molecular path count of order 10	Path Count descriptor	3
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	16
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count descriptor	21
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count descriptor	26
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count descriptor	30
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count descriptor	23
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count descriptor	20
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count descriptor	17
PaDEL	2D	MPC9	Molecular path count of order 9	Path Count descriptor	15
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	0.947843137254902
Pybel	2D	MR	molar refractivity	Molecular property descriptor	48.3524
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	0.98292061179898
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.659809434154285
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	143.18516
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	143.073499288
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	10.8506372119963
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	4.04305126783455
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	4.87519732320115
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	5.7268477475872
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	6.57507584059962
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	7.4318919168078
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	8.28324144138542
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	9.14088310696096
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	9.99291683736255
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count descriptor	2
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	20
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System descriptor	11
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	12
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	21
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count descriptor	5
PaDEL	2D	nBondsD2	Total number of double bonds	PaDEL Bond Count descriptor	5
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	5
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	16
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	16
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	7
PaDEL	2D	nC	Number of carbon atoms	Atom Count descriptor	10
PaDEL	2D	ndsCH	Count of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	7
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	3
PaDEL	2D	nF10Ring	Number of 10-membered fused rings	Ring Count descriptor	1
PaDEL	2D	nFRing	Number of fused rings	Ring Count descriptor	1
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	9
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	1
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	2
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	7
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	11
RDKit	1D	NHOHCount	Number of NHs or OHs	Constitutional descriptor	2
PaDEL	2D	nHother	Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	7
PaDEL	2D	nHsNH2	Count of atom-type H E-State: -NH2	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nN	Number of nitrogen 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	0.355696175912405
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.644303831138113
PaDEL	2D	nRing	Number of rings	Ring Count descriptor	2
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	1
PaDEL	2D	nsNH2	Count of atom-type E-State: -NH2	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nT10Ring	Number of 10-membered rings (includes counts from fused rings)	Ring Count descriptor	1
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count descriptor	2
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count descriptor	3
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles for a molecule	Constitutional descriptor	2
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	2
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	1
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	10
PaDEL	3D	P1e	1st component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.595516550488287
PaDEL	3D	P1i	1st component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.591031491056568
PaDEL	3D	P1m	1st component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.633223053482805
PaDEL	3D	P1p	1st component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.619708586055521
PaDEL	3D	P1s	1st component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.595896120515372
PaDEL	3D	P1u	1st component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.595611802910148
PaDEL	3D	P1v	1st component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.626356464265948
PaDEL	3D	P2e	2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.404483440152087
PaDEL	3D	P2i	2nd component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.408968499267574
PaDEL	3D	P2m	2nd component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.366776941324082
PaDEL	3D	P2p	2nd component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.380291405911188
PaDEL	3D	P2s	2nd component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.404103870139489
PaDEL	3D	P2u	2nd component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.404388187626311
PaDEL	3D	P2v	2nd component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.373643528452539
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.000112537975935
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	5.73366747716219
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	36.3982024107697
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	11.4525912829264
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	11.0736104891484
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.4
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	2.89037175789616
PaDEL	2D	piPC10	Conventional bond order ID number of order 10	Path Count descriptor	4.17438726989564
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	3.40119738166216
PaDEL	2D	piPC3	Conventional bond order ID number of order 3	Path Count descriptor	3.97029191355212
PaDEL	2D	piPC4	Conventional bond order ID number of order 4	Path Count descriptor	4.45434729625351
PaDEL	2D	piPC5	Conventional bond order ID number of order 5	Path Count descriptor	4.94875989037817
PaDEL	2D	piPC6	Conventional bond order ID number of order 6	Path Count descriptor	5.01727983681492
PaDEL	2D	piPC7	Conventional bond order ID number of order 7	Path Count descriptor	5.28320372873799
PaDEL	2D	piPC8	Conventional bond order ID number of order 8	Path Count descriptor	5.48479693349065
PaDEL	2D	piPC9	Conventional bond order ID number of order 9	Path Count descriptor	5.77144112313002
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	215.120792758407
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	389.667250642139
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	604.788039136477
PaDEL	3D	PNSA.1	Partial negative surface area -- sum of surface area on negative parts of molecule	CPSA descriptor	196.251398803861
PaDEL	3D	PNSA.2	Partial negative surface area * total negative charge on the molecule	CPSA descriptor	-138.600477957522
PaDEL	3D	PNSA.3	Charge weighted partial negative surface area	CPSA descriptor	-14.6308776691839
PaDEL	3D	PPSA.1	Partial positive surface area -- sum of surface area on positive parts of molecule	CPSA descriptor	267.620824436098
PaDEL	3D	PPSA.2	Partial positive surface area * total positive charge on the molecule	CPSA descriptor	189.004381137178
PaDEL	3D	PPSA.3	Charge weighted partial positive surface area	CPSA descriptor	19.5262270902949
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.562954440674502
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	6.72164948453608
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	2.1235362662638
PaDEL	3D	RDF10e	Radial distribution function - 010 / weighted by relative Sanderson electronegativities	RDF descriptor	5.28488069915807
PaDEL	3D	RDF10i	Radial distribution function - 010 / weighted by relative first ionization potential	RDF descriptor	7.06627663248543
PaDEL	3D	RDF10m	Radial distribution function - 010 / weighted by relative mass	RDF descriptor	0.470379892338385
PaDEL	3D	RDF10p	Radial distribution function - 010 / weighted by relative polarizabilities	RDF descriptor	1.83703597523131
PaDEL	3D	RDF10s	Radial distribution function - 010 / weighted by relative I-state	RDF descriptor	4.019064139968
PaDEL	3D	RDF10u	Radial distribution function - 010 / unweighted	RDF descriptor	5.27612417801683
PaDEL	3D	RDF10v	Radial distribution function - 010 / weighted by relative van der Waals volumes	RDF descriptor	1.29965824118509
PaDEL	3D	RDF15e	Radial distribution function - 015 / weighted by relative Sanderson electronegativities	RDF descriptor	4.62551369973768
PaDEL	3D	RDF15i	Radial distribution function - 015 / weighted by relative first ionization potential	RDF descriptor	4.69100944742444
PaDEL	3D	RDF15m	Radial distribution function - 015 / weighted by relative mass	RDF descriptor	4.62383976554711
PaDEL	3D	RDF15p	Radial distribution function - 015 / weighted by relative polarizabilities	RDF descriptor	4.37200523872916
PaDEL	3D	RDF15s	Radial distribution function - 015 / weighted by relative I-state	RDF descriptor	4.81553456934361
PaDEL	3D	RDF15u	Radial distribution function - 015 / unweighted	RDF descriptor	4.54477215933342
PaDEL	3D	RDF15v	Radial distribution function - 015 / weighted by relative van der Waals volumes	RDF descriptor	4.42106869812087
PaDEL	3D	RDF20e	Radial distribution function - 020 / weighted by relative Sanderson electronegativities	RDF descriptor	2.61435159892069
PaDEL	3D	RDF20i	Radial distribution function - 020 / weighted by relative first ionization potential	RDF descriptor	3.62341605974407
PaDEL	3D	RDF20m	Radial distribution function - 020 / weighted by relative mass	RDF descriptor	0.169299816856614
PaDEL	3D	RDF20p	Radial distribution function - 020 / weighted by relative polarizabilities	RDF descriptor	0.915624277588339
PaDEL	3D	RDF20s	Radial distribution function - 020 / weighted by relative I-state	RDF descriptor	1.2530522260446
PaDEL	3D	RDF20u	Radial distribution function - 020 / unweighted	RDF descriptor	2.81874214520692
PaDEL	3D	RDF20v	Radial distribution function - 020 / weighted by relative van der Waals volumes	RDF descriptor	0.59083796239703
PaDEL	3D	RDF25e	Radial distribution function - 025 / weighted by relative Sanderson electronegativities	RDF descriptor	16.2936898222765
PaDEL	3D	RDF25i	Radial distribution function - 025 / weighted by relative first ionization potential	RDF descriptor	19.973491804653
PaDEL	3D	RDF25m	Radial distribution function - 025 / weighted by relative mass	RDF descriptor	10.2392305224453
PaDEL	3D	RDF25p	Radial distribution function - 025 / weighted by relative polarizabilities	RDF descriptor	10.7807910979958
PaDEL	3D	RDF25s	Radial distribution function - 025 / weighted by relative I-state	RDF descriptor	13.3830872858419
PaDEL	3D	RDF25u	Radial distribution function - 025 / unweighted	RDF descriptor	16.6529269818079
PaDEL	3D	RDF25v	Radial distribution function - 025 / weighted by relative van der Waals volumes	RDF descriptor	10.3014620694432
PaDEL	3D	RDF30e	Radial distribution function - 030 / weighted by relative Sanderson electronegativities	RDF descriptor	0.396393730048364
PaDEL	3D	RDF30i	Radial distribution function - 030 / weighted by relative first ionization potential	RDF descriptor	0.426364647474523
PaDEL	3D	RDF30m	Radial distribution function - 030 / weighted by relative mass	RDF descriptor	0.395690946839208
PaDEL	3D	RDF30p	Radial distribution function - 030 / weighted by relative polarizabilities	RDF descriptor	0.278711244936135
PaDEL	3D	RDF30s	Radial distribution function - 030 / weighted by relative I-state	RDF descriptor	0.631915337630254
PaDEL	3D	RDF30u	Radial distribution function - 030 / unweighted	RDF descriptor	0.358713912392552
PaDEL	3D	RDF30v	Radial distribution function - 030 / weighted by relative van der Waals volumes	RDF descriptor	0.301486877210936
PaDEL	3D	RDF35e	Radial distribution function - 035 / weighted by relative Sanderson electronegativities	RDF descriptor	6.71696960239756
PaDEL	3D	RDF35i	Radial distribution function - 035 / weighted by relative first ionization potential	RDF descriptor	8.83276565678118
PaDEL	3D	RDF35m	Radial distribution function - 035 / weighted by relative mass	RDF descriptor	0.615150269642319
PaDEL	3D	RDF35p	Radial distribution function - 035 / weighted by relative polarizabilities	RDF descriptor	2.69782344912621
PaDEL	3D	RDF35s	Radial distribution function - 035 / weighted by relative I-state	RDF descriptor	3.4096013481708
PaDEL	3D	RDF35u	Radial distribution function - 035 / unweighted	RDF descriptor	7.15168436804527
PaDEL	3D	RDF35v	Radial distribution function - 035 / weighted by relative van der Waals volumes	RDF descriptor	1.82734148638831
PaDEL	3D	RDF40e	Radial distribution function - 040 / weighted by relative Sanderson electronegativities	RDF descriptor	4.98515110670191
PaDEL	3D	RDF40i	Radial distribution function - 040 / weighted by relative first ionization potential	RDF descriptor	6.36245079554741
PaDEL	3D	RDF40m	Radial distribution function - 040 / weighted by relative mass	RDF descriptor	0.502920044032421
PaDEL	3D	RDF40p	Radial distribution function - 040 / weighted by relative polarizabilities	RDF descriptor	2.13743269682269
PaDEL	3D	RDF40s	Radial distribution function - 040 / weighted by relative I-state	RDF descriptor	2.80610798479352
PaDEL	3D	RDF40u	Radial distribution function - 040 / unweighted	RDF descriptor	5.27471768664272
PaDEL	3D	RDF40v	Radial distribution function - 040 / weighted by relative van der Waals volumes	RDF descriptor	1.47020963026298
PaDEL	3D	RDF45e	Radial distribution function - 045 / weighted by relative Sanderson electronegativities	RDF descriptor	5.06205112948941
PaDEL	3D	RDF45i	Radial distribution function - 045 / weighted by relative first ionization potential	RDF descriptor	6.70579645671692
PaDEL	3D	RDF45m	Radial distribution function - 045 / weighted by relative mass	RDF descriptor	0.430760749959448
PaDEL	3D	RDF45p	Radial distribution function - 045 / weighted by relative polarizabilities	RDF descriptor	1.91563147526305
PaDEL	3D	RDF45s	Radial distribution function - 045 / weighted by relative I-state	RDF descriptor	3.07454238651275
PaDEL	3D	RDF45u	Radial distribution function - 045 / unweighted	RDF descriptor	5.26437806100189
PaDEL	3D	RDF45v	Radial distribution function - 045 / weighted by relative van der Waals volumes	RDF descriptor	1.30845451728844
PaDEL	3D	RDF50e	Radial distribution function - 050 / weighted by relative Sanderson electronegativities	RDF descriptor	6.06708583903722
PaDEL	3D	RDF50i	Radial distribution function - 050 / weighted by relative first ionization potential	RDF descriptor	7.53139545316758
PaDEL	3D	RDF50m	Radial distribution function - 050 / weighted by relative mass	RDF descriptor	2.71731832954972
PaDEL	3D	RDF50p	Radial distribution function - 050 / weighted by relative polarizabilities	RDF descriptor	3.36016769837
PaDEL	3D	RDF50s	Radial distribution function - 050 / weighted by relative I-state	RDF descriptor	5.43084441635855
PaDEL	3D	RDF50u	Radial distribution function - 050 / unweighted	RDF descriptor	6.15131516994957
PaDEL	3D	RDF50v	Radial distribution function - 050 / weighted by relative van der Waals volumes	RDF descriptor	3.01108319097726
PaDEL	3D	RDF55e	Radial distribution function - 055 / weighted by relative Sanderson electronegativities	RDF descriptor	1.42375967765646
PaDEL	3D	RDF55i	Radial distribution function - 055 / weighted by relative first ionization potential	RDF descriptor	2.29976310453672
PaDEL	3D	RDF55m	Radial distribution function - 055 / weighted by relative mass	RDF descriptor	0.018678840933759
PaDEL	3D	RDF55p	Radial distribution function - 055 / weighted by relative polarizabilities	RDF descriptor	0.27446385182697
PaDEL	3D	RDF55s	Radial distribution function - 055 / weighted by relative I-state	RDF descriptor	0.472411692836471
PaDEL	3D	RDF55u	Radial distribution function - 055 / unweighted	RDF descriptor	1.59005692850156
PaDEL	3D	RDF55v	Radial distribution function - 055 / weighted by relative van der Waals volumes	RDF descriptor	0.134585701084302
PaDEL	3D	RDF60e	Radial distribution function - 060 / weighted by relative Sanderson electronegativities	RDF descriptor	5.86764479368009
PaDEL	3D	RDF60i	Radial distribution function - 060 / weighted by relative first ionization potential	RDF descriptor	8.988056473512
PaDEL	3D	RDF60m	Radial distribution function - 060 / weighted by relative mass	RDF descriptor	0.193912805382427
PaDEL	3D	RDF60p	Radial distribution function - 060 / weighted by relative polarizabilities	RDF descriptor	1.4493213778358
PaDEL	3D	RDF60s	Radial distribution function - 060 / weighted by relative I-state	RDF descriptor	2.43017723218616
PaDEL	3D	RDF60u	Radial distribution function - 060 / unweighted	RDF descriptor	6.43462102433617
PaDEL	3D	RDF60v	Radial distribution function - 060 / weighted by relative van der Waals volumes	RDF descriptor	0.831418158419661
PaDEL	3D	RDF65e	Radial distribution function - 065 / weighted by relative Sanderson electronegativities	RDF descriptor	0.022450497843171
PaDEL	3D	RDF65i	Radial distribution function - 065 / weighted by relative first ionization potential	RDF descriptor	0.036743032847885
PaDEL	3D	RDF65m	Radial distribution function - 065 / weighted by relative mass	RDF descriptor	0.000179264634547
PaDEL	3D	RDF65p	Radial distribution function - 065 / weighted by relative polarizabilities	RDF descriptor	0.004018792900305
PaDEL	3D	RDF65s	Radial distribution function - 065 / weighted by relative I-state	RDF descriptor	0.006994411984486
PaDEL	3D	RDF65u	Radial distribution function - 065 / unweighted	RDF descriptor	0.025193129844535
PaDEL	3D	RDF65v	Radial distribution function - 065 / weighted by relative van der Waals volumes	RDF descriptor	0.001851891999979
PaDEL	3D	RDF70e	Radial distribution function - 070 / weighted by relative Sanderson electronegativities	RDF descriptor	0.134197696984664
PaDEL	3D	RDF70i	Radial distribution function - 070 / weighted by relative first ionization potential	RDF descriptor	0.21966182225863
PaDEL	3D	RDF70m	Radial distribution function - 070 / weighted by relative mass	RDF descriptor	0.001060813076284
PaDEL	3D	RDF70p	Radial distribution function - 070 / weighted by relative polarizabilities	RDF descriptor	0.024011829771486
PaDEL	3D	RDF70s	Radial distribution function - 070 / weighted by relative I-state	RDF descriptor	0.04172236636528
PaDEL	3D	RDF70u	Radial distribution function - 070 / unweighted	RDF descriptor	0.150617742578662
PaDEL	3D	RDF70v	Radial distribution function - 070 / weighted by relative van der Waals volumes	RDF descriptor	0.011054490146062
PaDEL	3D	RDF75e	Radial distribution function - 075 / weighted by relative Sanderson electronegativities	RDF descriptor	0.000120881912242
PaDEL	3D	RDF75i	Radial distribution function - 075 / weighted by relative first ionization potential	RDF descriptor	0.000197865848057
PaDEL	3D	RDF75m	Radial distribution function - 075 / weighted by relative mass	RDF descriptor	9.55553754453117e-07
PaDEL	3D	RDF75p	Radial distribution function - 075 / weighted by relative polarizabilities	RDF descriptor	2.16292526953031e-05
PaDEL	3D	RDF75s	Radial distribution function - 075 / weighted by relative I-state	RDF descriptor	3.75824588858398e-05
PaDEL	3D	RDF75u	Radial distribution function - 075 / unweighted	RDF descriptor	0.000135672676578
PaDEL	3D	RDF75v	Radial distribution function - 075 / weighted by relative van der Waals volumes	RDF descriptor	9.95760685721867e-06
PaDEL	3D	RDF80e	Radial distribution function - 080 / weighted by relative Sanderson electronegativities	RDF descriptor	5.28906684607828e-29
PaDEL	3D	RDF80i	Radial distribution function - 080 / weighted by relative first ionization potential	RDF descriptor	8.65742175582961e-29
PaDEL	3D	RDF80m	Radial distribution function - 080 / weighted by relative mass	RDF descriptor	4.18092962675974e-31
PaDEL	3D	RDF80p	Radial distribution function - 080 / weighted by relative polarizabilities	RDF descriptor	9.46366261207574e-30
PaDEL	3D	RDF80s	Radial distribution function - 080 / weighted by relative I-state	RDF descriptor	1.64438279971194e-29
PaDEL	3D	RDF80u	Radial distribution function - 080 / unweighted	RDF descriptor	5.93622190696011e-29
PaDEL	3D	RDF80v	Radial distribution function - 080 / weighted by relative van der Waals volumes	RDF descriptor	4.35685102245225e-30
PaDEL	3D	RDF85e	Radial distribution function - 085 / weighted by relative Sanderson electronegativities	RDF descriptor	4.81493539689863e-75
PaDEL	3D	RDF85i	Radial distribution function - 085 / weighted by relative first ionization potential	RDF descriptor	7.88133855576672e-75
PaDEL	3D	RDF85m	Radial distribution function - 085 / weighted by relative mass	RDF descriptor	3.80613568284814e-77
PaDEL	3D	RDF85p	Radial distribution function - 085 / weighted by relative polarizabilities	RDF descriptor	8.61530500961174e-76
PaDEL	3D	RDF85s	Radial distribution function - 085 / weighted by relative I-state	RDF descriptor	1.49697426385431e-75
PaDEL	3D	RDF85u	Radial distribution function - 085 / unweighted	RDF descriptor	5.40407709251407e-75
PaDEL	3D	RDF85v	Radial distribution function - 085 / weighted by relative van der Waals volumes	RDF descriptor	3.9662868361314e-76
PaDEL	3D	RDF90e	Radial distribution function - 090 / weighted by relative Sanderson electronegativities	RDF descriptor	8.67926909697861e-143
PaDEL	3D	RDF90i	Radial distribution function - 090 / weighted by relative first ionization potential	RDF descriptor	1.42066824435386e-142
PaDEL	3D	RDF90m	Radial distribution function - 090 / weighted by relative mass	RDF descriptor	6.86083469205619e-145
PaDEL	3D	RDF90p	Radial distribution function - 090 / weighted by relative polarizabilities	RDF descriptor	1.55297100308203e-143
PaDEL	3D	RDF90s	Radial distribution function - 090 / weighted by relative I-state	RDF descriptor	2.69840431828261e-143
PaDEL	3D	RDF90u	Radial distribution function - 090 / unweighted	RDF descriptor	9.74123958900022e-143
PaDEL	3D	RDF90v	Radial distribution function - 090 / weighted by relative van der Waals volumes	RDF descriptor	7.14951872225775e-144
PaDEL	3D	RDF95e	Radial distribution function - 095 / weighted by relative Sanderson electronegativities	RDF descriptor	3.08124870969955e-232
PaDEL	3D	RDF95i	Radial distribution function - 095 / weighted by relative first ionization potential	RDF descriptor	5.04354934259418e-232
PaDEL	3D	RDF95m	Radial distribution function - 095 / weighted by relative mass	RDF descriptor	2.43568183059553e-234
PaDEL	3D	RDF95p	Radial distribution function - 095 / weighted by relative polarizabilities	RDF descriptor	5.51324062657889e-233
PaDEL	3D	RDF95s	Radial distribution function - 095 / weighted by relative I-state	RDF descriptor	9.57967166480686e-233
PaDEL	3D	RDF95u	Radial distribution function - 095 / unweighted	RDF descriptor	3.45826147099528e-232
PaDEL	3D	RDF95v	Radial distribution function - 095 / weighted by relative van der Waals volumes	RDF descriptor	2.53816825953677e-233
PaDEL	3D	RHSA	THSA / total molecular surface area	CPSA descriptor	0.95936476689662
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	2
PaDEL	3D	RNCG	Relative negative charge -- most negative charge / total negative charge	CPSA descriptor	0.427527085707672
PaDEL	3D	RNCS	Relative negative charge surface area -- most negative surface area * RNCG	CPSA descriptor	8.05869571001925
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.0833333333333333
PaDEL	3D	RPCG	Relative positive charge -- most positive charge / total positive charge	CPSA descriptor	0.175745634426081
PaDEL	3D	RPCS	Relative positive charge surface area -- most positive surface area * RPCG	CPSA descriptor	6.50826660473209
PaDEL	3D	RPSA	TPSA / total molecular surface area	CPSA descriptor	0.04063523310338
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	19.148
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	10
PaDEL	2D	SC.3	Simple cluster, order 3	ChiCluster descriptor	0.538451690550137
PaDEL	2D	SC.5	Simple cluster, order 5	ChiCluster descriptor	0.164266426608915
PaDEL	2D	SCH.6	Simple chain, order 6	ChiChain descriptor	0.15137471507731
PaDEL	2D	SCH.7	Simple chain, order 7	ChiChain descriptor	0.271304514140263
PaDEL	2D	SdsCH	Sum of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	14.0580555555556
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	3.18574074074074
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	SHBd	Sum of E-States for (strong) hydrogen bond donors	Electrotopological State Atom Type descriptor	0.498125
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	3.24597222222222
PaDEL	2D	SHother	Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	3.24597222222222
PaDEL	2D	SHsNH2	Sum of atom-type H E-State: -NH2	Electrotopological State Atom Type descriptor	0.498125
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	149.415022155689
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.285635894372003
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.499031821468388
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.639498173331568
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.820568798649447
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.930586536052072
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.953724357368048
RDKit	2D	SlogP_VSA1	MOE logP VSA Descriptor 1	MOE-type descriptor	5.73366747716219
RDKit	2D	SlogP_VSA10	MOE logP VSA Descriptor 10	MOE-type descriptor	5.68738627468356
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	42.4645694792313
RDKit	2D	SlogP_VSA8	MOE logP VSA Descriptor 8	MOE-type descriptor	10.7724484289296
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.140262993112074
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.225249585457636
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.142500178482173
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-0.518181818181827
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.454999999999981
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-0.319324628243432
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.142857142857128
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	16.4598347036132
RDKit	2D	SMR_VSA6	MOE MR VSA Descriptor 6	MOE-type descriptor	5.73366747716219
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	42.4645694792313
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	14.2521778443114
PaDEL	2D	SP.0	Simple path, order 0	PaDEL ChiPath descriptor	7.68179827587471
PaDEL	2D	SP.1	Simple path, order 1	PaDEL ChiPath descriptor	5.37701009771174
PaDEL	2D	SP.2	Simple path, order 2	PaDEL ChiPath descriptor	4.61657886025854
PaDEL	2D	SP.3	Simple path, order 3	PaDEL ChiPath descriptor	3.93315397990899
PaDEL	2D	SP.4	Simple path, order 4	PaDEL ChiPath descriptor	3.25998296205932
PaDEL	2D	SP.5	Simple path, order 5	PaDEL ChiPath descriptor	2.51337767033575
PaDEL	2D	SP.6	Simple path, order 6	PaDEL ChiPath descriptor	1.37143307944679
PaDEL	2D	SP.7	Simple path, order 7	PaDEL ChiPath descriptor	0.810480386552165
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	43.6379901057865
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	43.2106384760084
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix descriptor	43.6266657116495
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	47.1044172338829
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	49.3535063594117
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	46.0333700182567
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	43.6248591546723
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	51.9299444444201
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	155.132926859292
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	43.7017460117465
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	43.3130246512164
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	43.6914385200505
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	47.0005597141293
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	49.3948699957753
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	45.947442268659
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	43.6897942196073
PaDEL	2D	SPC.4	Simple path cluster, order 4	ChiPathCluster descriptor	1.4401774752272
PaDEL	2D	SPC.5	Simple path cluster, order 5	ChiPathCluster descriptor	2.34362528557556
PaDEL	2D	SPC.6	Simple path cluster, order 6	ChiPathCluster descriptor	3.0328085488179
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	36.7289531380832
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	94.7789086867938
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	29.8936672637286
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	29.6809398106332
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix descriptor	29.8879969675922
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	31.7527044596258
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	33.1431562377566
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	31.1474940292141
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	29.8870925743139
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	18.956862745098
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	1.08445342841277e-08
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	4.72090404040183
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	14.1029933508447
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.97288600106787
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.93754769556513
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.97194895636823
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	4.27277815582994
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	4.49044272688866
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	4.17704020624172
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.97179947450976
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	25.9649722222101
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	77.5664634296461
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	21.0226764892809
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	20.8483442724
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix descriptor	21.0180596535129
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	22.4375266326002
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	22.6946169291385
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	21.9995295070997
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	21.0173231293328
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.93087239993346
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.95252546547786
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	3.88714606213478
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.89235895958834
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.92695589821763
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	3.88788514083789
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.4049427117049
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.45013161325596
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	3.31495984172939
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.32621374681933
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.47879103255986
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	3.31662888670339
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.09767090807291
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.16046850208686
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	2.99852557232868
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.98667590513247
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.20607637547877
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	2.98114981702895
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.61949758676355
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.72525410708396
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	2.48032732147657
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.51483937932777
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.70950172783055
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	2.49973461009757
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.59760690864934
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.65213598238688
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	2.42696986989415
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.40662691894983
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.51990185254436
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	2.39425638905063
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.21057163967585
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.34293049861807
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	1.90836338912075
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.86649379025464
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.19490793637389
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	1.84710513818329
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.51398947862942
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.70937631087973
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.990585558075124
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.1558460673657
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.24635773548448
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	1.08381986665583
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.41551383144969
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.63072519202876
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.803871255696677
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.0083240477811
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.10540037785312
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	0.921872865391246
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.93242686715336
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.91370695422513
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	2.01407530059565
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.98869135281921
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.97284507997869
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	1.99973020874164
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.4086669853845
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.37030276736775
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	1.57559768098801
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.52472669475851
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.43266065147374
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	1.54647372804504
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.08134443974772
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.03373962176741
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	1.27754961045472
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.25829018452635
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.11317184966466
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	1.27759657275028
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.619500001781128
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.571032852726346
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	0.956394862732511
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.878407119272186
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.730229500209849
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	0.919218932373104
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.598420322701081
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.503826836135292
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	0.872032633018559
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.758507399602251
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.642020104804876
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	0.801303851678712
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.207178310647982
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.0532230779209736
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.694281433025409
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.541050108251501
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.281379449621115
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	0.605833730300273
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.405646536319163
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.593719393574303
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.288729709896614
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.02266809491151
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.0877493615462405
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	0.129630859115512
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.494207913387167
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.703549113928041
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.24586324853447
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.0333302219088887
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.148775316357458
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	0.0794370842431398
PaDEL	2D	SRW10	Self-returning walk count of order 10	WalkCount descriptor	9.28405540979846
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	3.2188758248682
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	4.48863636973214
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	5.99893656194668
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	7.61726781362835
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	19.6584122359796
PaDEL	2D	SsNH2	Sum of atom-type E-State: -NH2	Electrotopological State Atom Type descriptor	5.7562037037037
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type descriptor	23
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	13.1961886830857
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type descriptor	17.2437962962963
PaDEL	3D	TDB1e	3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	9.49515845900322
PaDEL	3D	TDB1i	3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation 3D descriptor	178.488488289973
PaDEL	3D	TDB1m	3D topological distance based autocorrelation - lag 1 / weighted by mass	Auto correlation 3D descriptor	122.864906893023
PaDEL	3D	TDB1p	3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation 3D descriptor	2.64265642348387
PaDEL	3D	TDB1r	3D topological distance based autocorrelation - lag 1 / weighted by covalent radius	Auto correlation 3D descriptor	0.557137476155326
PaDEL	3D	TDB1s	3D topological distance based autocorrelation - lag 1 / weighted by I-state	Auto correlation 3D descriptor	4.14964309916922
PaDEL	3D	TDB1u	3D topological distance based autocorrelation - lag 1 / unweighted	Auto correlation 3D descriptor	1.25910923149821
PaDEL	3D	TDB1v	3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation 3D descriptor	382.101769291425
PaDEL	3D	TDB2e	3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	16.8392275143083
PaDEL	3D	TDB2i	3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation 3D descriptor	324.17781340886
PaDEL	3D	TDB2m	3D topological distance based autocorrelation - lag 2 / weighted by mass	Auto correlation 3D descriptor	186.21350372077
PaDEL	3D	TDB2p	3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation 3D descriptor	4.33003248363799
PaDEL	3D	TDB2r	3D topological distance based autocorrelation - lag 2 / weighted by covalent radius	Auto correlation 3D descriptor	0.913961288450897
PaDEL	3D	TDB2s	3D topological distance based autocorrelation - lag 2 / weighted by I-state	Auto correlation 3D descriptor	6.67841673082404
PaDEL	3D	TDB2u	3D topological distance based autocorrelation - lag 2 / unweighted	Auto correlation 3D descriptor	2.27328428198994
PaDEL	3D	TDB2v	3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation 3D descriptor	605.176809858627
PaDEL	3D	TDB3e	3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	23.1602215420845
PaDEL	3D	TDB3i	3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation 3D descriptor	472.137004595062
PaDEL	3D	TDB3m	3D topological distance based autocorrelation - lag 3 / weighted by mass	Auto correlation 3D descriptor	196.457243843029
PaDEL	3D	TDB3p	3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation 3D descriptor	5.02417501058148
PaDEL	3D	TDB3r	3D topological distance based autocorrelation - lag 3 / weighted by covalent radius	Auto correlation 3D descriptor	1.08668572094857
PaDEL	3D	TDB3s	3D topological distance based autocorrelation - lag 3 / weighted by I-state	Auto correlation 3D descriptor	8.71821767724324
PaDEL	3D	TDB3u	3D topological distance based autocorrelation - lag 3 / unweighted	Auto correlation 3D descriptor	3.14773021102979
PaDEL	3D	TDB3v	3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation 3D descriptor	673.283357849662
PaDEL	3D	TDB4e	3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	29.9793522345158
PaDEL	3D	TDB4i	3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation 3D descriptor	638.061091166188
PaDEL	3D	TDB4m	3D topological distance based autocorrelation - lag 4 / weighted by mass	Auto correlation 3D descriptor	184.059537983783
PaDEL	3D	TDB4p	3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation 3D descriptor	5.49130485177282
PaDEL	3D	TDB4r	3D topological distance based autocorrelation - lag 4 / weighted by covalent radius	Auto correlation 3D descriptor	1.21940863077515
PaDEL	3D	TDB4s	3D topological distance based autocorrelation - lag 4 / weighted by I-state	Auto correlation 3D descriptor	10.9695911716994
PaDEL	3D	TDB4u	3D topological distance based autocorrelation - lag 4 / unweighted	Auto correlation 3D descriptor	4.09558499791675
PaDEL	3D	TDB4v	3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation 3D descriptor	694.520574658476
PaDEL	3D	TDB5e	3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	36.2205922091343
PaDEL	3D	TDB5i	3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation 3D descriptor	825.061374496812
PaDEL	3D	TDB5m	3D topological distance based autocorrelation - lag 5 / weighted by mass	Auto correlation 3D descriptor	114.464856890227
PaDEL	3D	TDB5p	3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation 3D descriptor	5.198299033864
PaDEL	3D	TDB5r	3D topological distance based autocorrelation - lag 5 / weighted by covalent radius	Auto correlation 3D descriptor	1.17302667213558
PaDEL	3D	TDB5s	3D topological distance based autocorrelation - lag 5 / weighted by I-state	Auto correlation 3D descriptor	11.3153329929468
PaDEL	3D	TDB5u	3D topological distance based autocorrelation - lag 5 / unweighted	Auto correlation 3D descriptor	5.02219826716732
PaDEL	3D	TDB5v	3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation 3D descriptor	586.746420853261
PaDEL	3D	TDB6e	3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	41.6030813321175
PaDEL	3D	TDB6i	3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation 3D descriptor	1050.18583227467
PaDEL	3D	TDB6m	3D topological distance based autocorrelation - lag 6 / weighted by mass	Auto correlation 3D descriptor	32.4967720267832
PaDEL	3D	TDB6p	3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation 3D descriptor	4.08631602183759
PaDEL	3D	TDB6r	3D topological distance based autocorrelation - lag 6 / weighted by covalent radius	Auto correlation 3D descriptor	0.928574468469908
PaDEL	3D	TDB6s	3D topological distance based autocorrelation - lag 6 / weighted by I-state	Auto correlation 3D descriptor	8.99944637150443
PaDEL	3D	TDB6u	3D topological distance based autocorrelation - lag 6 / unweighted	Auto correlation 3D descriptor	5.99535328746567
PaDEL	3D	TDB6v	3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation 3D descriptor	370.796060076174
PaDEL	3D	TDB7e	3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	46.2454363616892
PaDEL	3D	TDB7i	3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation 3D descriptor	1272.85009026474
PaDEL	3D	TDB7m	3D topological distance based autocorrelation - lag 7 / weighted by mass	Auto correlation 3D descriptor	6.99390858556411
PaDEL	3D	TDB7p	3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation 3D descriptor	3.06041943467736
PaDEL	3D	TDB7r	3D topological distance based autocorrelation - lag 7 / weighted by covalent radius	Auto correlation 3D descriptor	0.704853472971944
PaDEL	3D	TDB7s	3D topological distance based autocorrelation - lag 7 / weighted by I-state	Auto correlation 3D descriptor	6.88333469699164
PaDEL	3D	TDB7u	3D topological distance based autocorrelation - lag 7 / unweighted	Auto correlation 3D descriptor	6.88333469699164
PaDEL	3D	TDB7v	3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation 3D descriptor	213.959816553843
PaDEL	3D	Te	T total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	7.36474013413126
PaDEL	3D	THSA	Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2	CPSA descriptor	445.02266731842
PaDEL	3D	Ti	T total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	7.76642453595275
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	24.6899559358928
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	43.1355929889408
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	55.2773024390171
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content descriptor	70.9287868934203
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content descriptor	80.4385618977472
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content descriptor	82.4385618977472
PaDEL	3D	Tm	T total size index / weighted by relative mass	PaDEL WHIM descriptor	4.93062293706301
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	5
PaDEL	2D	TopoPSA	Topological polar surface area	TPSA descriptor	26.02
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	6.07462961529662
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	194
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	7.17395831975679
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	26.02
PaDEL	2D	TPSA	Topological polar surface area	Molecular property descriptor	18.8495559215388
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	26.02
PaDEL	3D	Ts	T total size index / weighted by relative I-state	PaDEL WHIM descriptor	7.36935856034704
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	9.49717208297312
PaDEL	3D	Tu	T total size index / unweighted	PaDEL WHIM descriptor	7.459205404375
PaDEL	3D	Tv	T total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	5.64330835402516
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	89.9197426937355
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	132.817854262034
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	4.4594316186373
PaDEL	2D	VC.3	Valence cluster, order 3	ChiCluster descriptor	0.23883545031537
PaDEL	2D	VC.5	Valence cluster, order 5	ChiCluster descriptor	0.0481125224324688
PaDEL	2D	VCH.6	Valence chain, order 6	ChiChain descriptor	0.0518340389940122
PaDEL	2D	VCH.7	Valence chain, order 7	ChiChain descriptor	0.0715930630330452
PaDEL	3D	Ve	V total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	20.4297422148084
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.0186459027754048
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.0244726179132207
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.0121541122667234
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.000131589080625383
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.01182158370247
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.134983970901784
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.0214277493173308
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.0923241197641087
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.011768572228162
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.00169508207049135
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.00222478344665643
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.00110491929697485
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	1.19626436932166e-05
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.00107468942749727
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.0122712700819804
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.00194797721066644
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.00839310179673716
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.00106987020256018
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	-4.38034173209004
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	-4.08122046491236
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-4.8510964791224
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-9.82940916813553
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-4.88161112009871
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-2.20285916581941
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-4.22737534985522
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-2.62069483762915
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-4.88655493819531
PaDEL	3D	Vi	V total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	22.3459296514447
PaDEL	3D	Vm	V total size index / weighted by relative mass	PaDEL WHIM descriptor	10.5769020953687
PaDEL	3D	Vp	V total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	14.7711129005541
PaDEL	2D	VP.0	Valence path, order 0	PaDEL ChiPath descriptor	6.11880215351701
PaDEL	2D	VP.1	Valence path, order 1	PaDEL ChiPath descriptor	3.61004233964073
PaDEL	2D	VP.2	Valence path, order 2	PaDEL ChiPath descriptor	2.56837567297406
PaDEL	2D	VP.3	Valence path, order 3	PaDEL ChiPath descriptor	1.82336155976049
PaDEL	2D	VP.4	Valence path, order 4	PaDEL ChiPath descriptor	1.25046279162209
PaDEL	2D	VP.5	Valence path, order 5	PaDEL ChiPath descriptor	0.805288362687961
PaDEL	2D	VP.6	Valence path, order 6	PaDEL ChiPath descriptor	0.350189889589711
PaDEL	2D	VP.7	Valence path, order 7	PaDEL ChiPath descriptor	0.171731531331412
PaDEL	2D	VPC.4	Valence path cluster, order 4	ChiPathCluster descriptor	0.532229278829011
PaDEL	2D	VPC.5	Valence path cluster, order 5	ChiPathCluster descriptor	0.707068963108454
PaDEL	2D	VPC.6	Valence path cluster, order 6	ChiPathCluster descriptor	0.745857026696829
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	117.170198056648
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	146.761697835751
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	129.461291871542
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	120.633209693984
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	129.180573577156
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	120.859045829571
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	146.694656734806
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	210.794783801341
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	129.136076818292
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	10.651836186968
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	13.3419725305228
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	11.7692083519584
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	10.9666554267258
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	11.7436885070142
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	10.9871859845065
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	13.3358778849824
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	19.1631621637583
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	11.7396433471174
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	5.2399903182159
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	5.48769118503216
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	5.34972012519108
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	5.27203007868068
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	5.34733234280682
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	5.27408745166787
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	5.48718858755098
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	5.88597357874419
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	5.34695337818987
PaDEL	3D	Vs	V total size index / weighted by relative I-state	PaDEL WHIM descriptor	20.4468062136486
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	2.33564814814815
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	6.6062962962963
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	14.0580555555556
PaDEL	3D	Vu	V total size index / unweighted	PaDEL WHIM descriptor	20.8605056463139
PaDEL	3D	Vv	V total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	13.0965743696229
PaDEL	3D	WNSA.1	PNSA-1 * total molecular surface area /1000	CPSA descriptor	91.0355726770987
PaDEL	3D	WNSA.2	PNSA-2 * total molecular surface area / 1000	CPSA descriptor	-64.2929118522765
PaDEL	3D	WNSA.3	PNSA-3 * total molecular surface area / 1000	CPSA descriptor	-6.78685775235619
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	140
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers descriptor	15
PaDEL	3D	WPSA.1	PPSA-1 * total molecular surface area / 1000	CPSA descriptor	124.141866816484
PaDEL	3D	WPSA.2	PPSA-2 * total molecular surface area /1000	CPSA descriptor	87.6738824801953
PaDEL	3D	WPSA.3	PPSA-3 * total molecular surface area / 1000	CPSA descriptor	9.05767437186343
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	22.5082326810784
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	2.04620297100713
PaDEL	2D	WTPT.3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path descriptor	2.55268120984464
PaDEL	2D	WTPT.5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path descriptor	2.55268120984464
PaDEL	2D	XLogP	XLogP	XLogP descriptor	1.466
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	56
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	36.178287361663
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	33.4348825085494
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	25.8536926479833
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	20.6085238902089
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	18.2808692364819
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	16.8877123795494

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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.

1-Naphthylamine

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