DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.26717742857143
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	161.964073648303
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	112.771221214286
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	1.53234803744607
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	9.26984126984127
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	240.901132842931
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.06740942857143
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	148.992100167464
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	110.182444928571
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.85018011071429
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	4.57142857142857
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	278.193624240288
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.97049276190476
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	148.164105179119
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	93.496559
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.6602251
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	5.82539682539683
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	245.349434170537
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.79625616
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	159.490055217144
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	67.65190884
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.27115597277584
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	4.10666666666667
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	182.764918681822
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.2905322
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	170.916717707435
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	54.71199045
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	0.9073274856698
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	5.28333333333333
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	136.596666065739
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.852024
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	179.433355341044
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	51.6652366666667
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.715605561522
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	6.66666666666667
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	120.294132268444
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	9.471168
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	185.18427669615
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	16.126992
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.534767986
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	7
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	82.0136306254668
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.00600261919257006
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.129198632653061
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	1.53612862092451
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	35.4430665153061
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	0.216744772439821
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	3.82539682539683
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	44.1553417523891
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.00137257415830526
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0512822857142857
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.445253001969387
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	2.05455612244899
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.0280926535714286
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	0.0158730158730159
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-0.486441741284643
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.0017423089646241
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0354642108843537
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.393964980697661
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-2.6931221377551
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.05529987166875
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	1.04761904761905
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-12.6731570326088
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.000816619566832566
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.000342392653061339
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.432917129228604
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	2.7249512932653
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.05977049063191
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.311111111111111
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-5.09344408452049
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.000669994643996842
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0490519897959183
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.201029349947769
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-3.94254958316327
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.018592956140575
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-1.01666666666667
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.633224526587456
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.000479038679877792
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.106630886621315
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.483881179373675
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-10.8206447057823
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.0872854925107499
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-2.66666666666667
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	12.8238473340245
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.00785892090323076
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.208906632653061
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.887703417957627
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-56.098337372449
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.16566935198875
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	-6.22222222222222
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	-5.77747178270621
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	6
PaDEL	3D	Ae	A total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	6.46029372140059
PaDEL	3D	Ai	A total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	6.82535986475577
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	1.6167
PaDEL	2D	ALogp2	Square of AlogP	ALOGP descriptor	2.61371889
PaDEL	3D	Am	A total size index / weighted by relative mass	PaDEL WHIM descriptor	3.79431080923311
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	34.1735
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	8.78800202857143
PaDEL	3D	Ap	A total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	3.97306147339242
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	16.597965
PaDEL	3D	As	A total size index / weighted by relative I-state	PaDEL WHIM descriptor	6.48624743111825
PaDEL	2D	ASP.0	Average simple path, order 0	PaDEL ChiPath descriptor	0.743359382701332
PaDEL	2D	ASP.1	Average simple path, order 1	PaDEL ChiPath descriptor	0.478281161404479
PaDEL	2D	ASP.2	Average simple path, order 2	PaDEL ChiPath descriptor	0.331100639291962
PaDEL	2D	ASP.3	Average simple path, order 3	PaDEL ChiPath descriptor	0.21605324632026
PaDEL	2D	ASP.4	Average simple path, order 4	PaDEL ChiPath descriptor	0.150069454903821
PaDEL	2D	ASP.5	Average simple path, order 5	PaDEL ChiPath descriptor	0.104203635262791
PaDEL	2D	ASP.6	Average simple path, order 6	PaDEL ChiPath descriptor	0.0751974105885152
PaDEL	2D	ASP.7	Average simple path, order 7	PaDEL ChiPath descriptor	0.058925565098879
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.472067258170292
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	14
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	115.740484
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	2267.49703107625
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1578.797097
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	21.452872524245
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	129.777777777778
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	3372.61585980103
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	112.943732
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	2085.8894023445
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	1542.554229
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	25.90252155
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	64
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	3894.71073936404
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	167.380348
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	3111.4462087615
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	1963.427739
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	34.8647271
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	122.333333333333
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	5152.33811758127
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	194.906404
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	3987.2513804286
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	1691.297721
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	31.778899319396
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	102.666666666667
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	4569.12296704554
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	165.810644
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	3418.3343541487
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1094.239809
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	18.146549713396
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	105.666666666667
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	2731.93332131477
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	79.668216
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	1614.9001980694
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	464.98713
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	6.440450053698
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	60
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	1082.64719041599
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	18.942336
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	370.3685533923
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	32.253984
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	1.069535972
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	14
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	164.027261250934
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.0840366686959808
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.80878085714286
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	21.5058006929432
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	496.202931214286
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	3.0344268141575
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	53.5555555555556
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	618.174784533447
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.0192160382162736
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.717951999999999
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	6.23354202757142
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	28.7637857142858
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.393297150000001
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	0.222222222222223
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-6.810184377985
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.0365884882571061
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.744748428571427
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-8.27326459465089
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-56.555564892857
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-1.16129730504375
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	22
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-266.136297684785
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.0204154891708142
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00855981632653346
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-10.8229282307151
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	68.1237823316326
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-1.49426226579775
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	7.77777777777778
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-127.336102113012
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.0133998928799368
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.981039795918366
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-4.02058699895538
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-78.8509916632655
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.3718591228115
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-20.3333333333333
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-12.6644905317491
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.00431134811890013
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.959677979591834
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	4.35493061436307
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-97.3858023520409
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.785569432596749
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-24
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	115.41462600622
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.0157178418064615
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.417813265306121
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	1.77540683591525
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-112.196674744898
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.3313387039775
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	-12.4444444444444
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	-11.5549435654124
PaDEL	3D	Au	A total size index / unweighted	PaDEL WHIM descriptor	6.27086731619529
PaDEL	3D	Av	A total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	3.86400494483923
PaDEL	2D	AVP.0	Average valence path, order 0	PaDEL ChiPath descriptor	0.500234046399838
PaDEL	2D	AVP.1	Average valence path, order 1	PaDEL ChiPath descriptor	0.283656903079005
PaDEL	2D	AVP.2	Average valence path, order 2	PaDEL ChiPath descriptor	0.14817601154099
PaDEL	2D	AVP.3	Average valence path, order 3	PaDEL ChiPath descriptor	0.0841242773953463
PaDEL	2D	AVP.4	Average valence path, order 4	PaDEL ChiPath descriptor	0.0478529680033857
PaDEL	2D	AVP.5	Average valence path, order 5	PaDEL ChiPath descriptor	0.0272144221181058
PaDEL	2D	AVP.6	Average valence path, order 6	PaDEL ChiPath descriptor	0.0129059893529384
PaDEL	2D	AVP.7	Average valence path, order 7	PaDEL ChiPath descriptor	0.00462962962962963
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.98145461404113
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.126503894085112
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.2108275737439
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	7.4483830003536
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	3.5935816473714
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	15.9959186723462
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	207.557662054337
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.414251257031481
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.515317386652678
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.598476692714095
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.728825739276336
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.763084663071784
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.728825739276336
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	14
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	6.722035
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types descriptor	6
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	6.69023444431199
RDKit	2D	Chi0n	Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	4.65046152237581
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.65046152237581
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.30453045264031
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	2.49943877194305
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.49943877194305
RDKit	2D	Chi2n	Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	1.59265894402184
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.59265894402184
RDKit	2D	Chi3n	Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	0.967012110859851
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	0.967012110859851
RDKit	2D	Chi4n	Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	0.54971022816016
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	0.54971022816016
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	2.07995824848312
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.65852006777669
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.31175199832859
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.768206250154533
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.62534910729739
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.768206250154533
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	2.01569
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	36.079
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	1
PaDEL	3D	De	D total accessibility index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.45469230275295
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	12.0259259259259
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	12.0259259259259
PaDEL	3D	Di	D total accessibility index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.42563842361707
PaDEL	3D	Dm	D total accessibility index / weighted by relative mass	PaDEL WHIM descriptor	1.19812754322229
PaDEL	3D	Dp	D total accessibility index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.812455363623115
PaDEL	3D	DPSA.1	Difference of PPSA-1 and PNSA-1	CPSA descriptor	34.7733400598047
PaDEL	3D	DPSA.2	Difference of FPSA-2 and PNSA-2	CPSA descriptor	269.549837918869
PaDEL	3D	DPSA.3	Difference of PPSA-3 and PNSA-3	CPSA descriptor	44.3187009081018
PaDEL	3D	Ds	D total accessibility index / weighted by relative I-state	PaDEL WHIM descriptor	1.46356288858269
PaDEL	3D	Du	D total accessibility index / unweighted	PaDEL WHIM descriptor	1.30587181867906
PaDEL	3D	Dv	D total accessibility index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.941087485711756
PaDEL	3D	E1e	1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.6017255676861
PaDEL	3D	E1i	1st component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.571758572415861
PaDEL	3D	E1m	1st component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.649402359153054
PaDEL	3D	E1p	1st component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.338629695993779
PaDEL	3D	E1s	1st component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.594015031773003
PaDEL	3D	E1u	1st component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.515676082684182
PaDEL	3D	E1v	1st component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.413436458913972
PaDEL	3D	E2e	2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.477898721482599
PaDEL	3D	E2i	2nd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.561394600224459
PaDEL	3D	E2m	2nd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.15275018537958
PaDEL	3D	E2p	2nd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.321185059791117
PaDEL	3D	E2s	2nd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.487999519547778
PaDEL	3D	E2u	2nd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.525421743781144
PaDEL	3D	E2v	2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.248826355870422
PaDEL	3D	E3e	3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.375068013584257
PaDEL	3D	E3i	3rd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.29248525097675
PaDEL	3D	E3m	3rd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.395974998689658
PaDEL	3D	E3p	3rd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.152640607838219
PaDEL	3D	E3s	3rd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.38154833726191
PaDEL	3D	E3u	3rd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.264773992213732
PaDEL	3D	E3v	3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.278824670927362
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	69
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.973677665152685
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	20.0710972367612
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	36.0887240596932
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	14.3063729126156
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	13.932223677183
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	14.2907092685669
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	24.717340105393
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	14.7049316236391
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	19.7426243090727
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	14.2868161896679
RDKit	2D	EState_VSA1	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	4.92331104881767
RDKit	2D	EState_VSA10	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	10.1143182687656
RDKit	2D	EState_VSA2	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	5.68738627468356
RDKit	2D	EState_VSA5	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	12.1327341369232
RDKit	2D	EState_VSA6	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	18.1991012053848
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom descriptor	4.06666
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom descriptor	0.45185
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom descriptor	12.75
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	5.25
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom descriptor	1.41667
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.83333
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.58333
PaDEL	2D	ETA_dAlpha_B	A measure of count of hydrogen bond acceptor atoms and/or polar surface area	Extended Topochemical Atom descriptor	0.04815
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom descriptor	2.25
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom descriptor	0.25
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom descriptor	0.26191
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom descriptor	0.11857
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom descriptor	-0.14333
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom descriptor	0.22036
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.69524
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.91482
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.43333
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.57667
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.91482
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom descriptor	3.13771
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom descriptor	0.10948
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom descriptor	0.19548
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom descriptor	6.83705
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom descriptor	2.81974
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom descriptor	1.48478
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom descriptor	9.97476
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom descriptor	4.30452
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom descriptor	0.34863
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom descriptor	0.01216
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom descriptor	0.02172
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom descriptor	0.75967
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom descriptor	0.3133
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom descriptor	0.16498
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom descriptor	0.49393
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom descriptor	0.16393
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom descriptor	0.22131
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	123.0320284
PaDEL	2D	FMF	Complexity of a molecule	FMF descriptor	0.428571428571429
PaDEL	3D	FNSA.1	PNSA-1 / total molecular surface area	CPSA descriptor	0.467905974270897
PaDEL	3D	FNSA.2	PNSA-2 / total molecular surface area	CPSA descriptor	-0.232812047217923
PaDEL	3D	FNSA.3	PNSA-3 / total molecular surface area	CPSA descriptor	-0.041990302190417
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	1.22222222222222
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.77777777777778
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.11111111111111
PaDEL	3D	FPSA.1	PPSA-1 / total molecular surface area	CPSA descriptor	0.532094025729104
PaDEL	3D	FPSA.2	PPSA-2 / total molecular surface area	CPSA descriptor	0.264749557078105
PaDEL	3D	FPSA.3	PPSA-3 / total molecular surface area	CPSA descriptor	0.03981751522251
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	1
RDKit	1D	fr_NH0	Number of Tertiary amines	Constitutional descriptor	1
RDKit	1D	fr_nitro	Number of nitro groups	Constitutional descriptor	1
RDKit	1D	fr_nitro_arom	Number of nitro benzene ring substituents	Constitutional descriptor	1
RDKit	1D	fr_nitro_arom_nonortho	Number of non-ortho nitro benzene ring substituents	Constitutional descriptor	1
RDKit	1D	fr_para_hydroxylation	Number of para-hydroxylation sites	Constitutional descriptor	1
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	9.03
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	1.03103156972043
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.190584012941313
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.857738891521595
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.577546860095224
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.846831883884396
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	0.479697688203912
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.865239116908071
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	1.21929898435828
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.391442928751957
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1.25535808061957
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	0.780003133482766
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.24658030094871
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.3814463544754
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	1.18656907348479
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.637659060114538
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.67002053632652
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	1.21008245480319
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	0.848947226025319
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.20839942555904
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.538879668049792
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	1.11020599925436
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.891272934855429
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.59075671806093
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	0.937571818865196
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1.25086859413766
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	0.944571396601956
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	1.5198132780083
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	0.958406501710246
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	1.29810733736753
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	2.604430850793
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.402822854696006
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	1.60061461749297
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.420715012505677
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	2.62966804979253
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.587839449280599
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	2.75518905805513
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	4.05299844425598
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.000116193019463819
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	2.94384703235293
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.0391593110646473
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	4.36929460580913
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.877433380508505
PaDEL	3D	geomDiameter	Geometrical diameter	PaDEL Petitjean Shape Index descriptor	6.00496296741287
PaDEL	3D	geomRadius	Geometrical radius (minimum geometric eccentricity)	PaDEL Petitjean Shape Index descriptor	3.87584110226413
PaDEL	3D	geomShape	Petitjean geometric shape index	PaDEL Petitjean Shape Index descriptor	0.54933156674173
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	0.888888888888889
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge descriptor	0.4375
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge descriptor	0.191111111111111
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge descriptor	0.125
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type descriptor	-0.416666666666667
PaDEL	3D	GRAV.1	Gravitational index of heavy atoms	Gravitational Index descriptor	811.946011039388
PaDEL	3D	GRAV.2	Square root of gravitational index of heavy atoms	Gravitational Index descriptor	28.4946663612577
PaDEL	3D	GRAV.3	Cube root of gravitational index of heavy atoms	Gravitational Index descriptor	9.3291566201334
PaDEL	3D	GRAV.4	Gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	1368.498476977
PaDEL	3D	GRAV.5	Square root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	36.9932220410307
PaDEL	3D	GRAV.6	Cube root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	11.1023463832223
PaDEL	3D	GRAVH.1	Gravitational index - hydrogens included	Gravitational Index descriptor	862.777864038736
PaDEL	3D	GRAVH.2	Square root of hydrogen-included gravitational index	Gravitational Index descriptor	29.3730806017812
PaDEL	3D	GRAVH.3	Cube root of hydrogen-included gravitational index	Gravitational Index descriptor	9.5199134058939
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-1.38
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	6
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	9
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	118.071
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type descriptor	0.718611111111111
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type descriptor	0.515555555555556
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.72739667357448
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.14883485428092
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	2.49560292372901
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content descriptor	3.03914867190307
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content descriptor	3.18200581476021
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content descriptor	3.03914867190307
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.007105530945611
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	129.225338703306
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.166666666666667
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge descriptor	0.0808080808080808
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge descriptor	0.0486111111111111
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge descriptor	0.0382222222222222
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge descriptor	0.0625
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.396808080808081
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	5.75123359580053
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	2.25933420066476
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	1.2528322001979
PaDEL	3D	Ke	K global shape index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.499999996002706
PaDEL	3D	Ki	K global shape index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.499999996249168
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	7.11111111111111
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	3.2396694214876
PaDEL	2D	Kier3	Third kappa (Îº) shape index	KappaShape Indices descriptor	2
PaDEL	3D	Km	K global shape index / weighted by relative mass	PaDEL WHIM descriptor	0.669677887007654
PaDEL	3D	Kp	K global shape index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.499999996022973
PaDEL	3D	Ks	K global shape index / weighted by relative I-state	PaDEL WHIM descriptor	0.499999995981217
PaDEL	3D	Ku	K global shape index / unweighted	PaDEL WHIM descriptor	0.499999996197581
PaDEL	3D	Kv	K global shape index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.533248285659398
PaDEL	3D	L1e	1st component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	3.52836144800234
PaDEL	3D	L1i	1st component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	3.43938012945139
PaDEL	3D	L1m	1st component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	3.66547925976723
PaDEL	3D	L1p	1st component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	2.64689281923189
PaDEL	3D	L1s	1st component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	3.50568227722809
PaDEL	3D	L1u	1st component size directional WHIM index / unweighted	PaDEL WHIM descriptor	3.26634707475319
PaDEL	3D	L1v	1st component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	2.9246791001708
PaDEL	3D	L2e	2nd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.83096140802614
PaDEL	3D	L2i	2nd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.9844738104836
PaDEL	3D	L2m	2nd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	1.03514724124545
PaDEL	3D	L2p	2nd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	1.50102845075843
PaDEL	3D	L2s	2nd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	1.85020969994828
PaDEL	3D	L2u	2nd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	1.91984106541643
PaDEL	3D	L2v	2nd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	1.32117225826775
PaDEL	3D	L3e	3rd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.42818583626081e-08
PaDEL	3D	L3i	3rd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.35626425645796e-08
PaDEL	3D	L3m	3rd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	1.39646609831345e-08
PaDEL	3D	L3p	3rd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	1.09975968332066e-08
PaDEL	3D	L3s	3rd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	1.43494440774106e-08
PaDEL	3D	L3u	3rd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	1.31467068342772e-08
PaDEL	3D	L3v	3rd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	1.25671117956472e-08
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	52.0843788419968
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type descriptor	2.20220601851852
PaDEL	3D	LOBMAX	The maximum L/B ratio	Length Over Breadth descriptor	1.37976005200843
PaDEL	3D	LOBMIN	The L/B ratio for the rotation that results in the minimum area	Length Over Breadth descriptor	1.37976005200843
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	2.118
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	1.03057142857143
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.228662541179392
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.396925916793521
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.289853984818936
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.0579677867760603
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.129611677620638
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	0.00414937759336101
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-0.011016600075535
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.290258120451935
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.274493701334953
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.256466141787368
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-0.0759844562713577
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.255138202625412
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.273858921161826
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-0.287012998419905
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.136043873621596
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00265012598067326
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.281823490124189
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	0.0768824924358204
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.27576439311128
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.0813278008298755
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-0.115352840276565
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.111617049574984
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.37966338179165
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.13086752450897
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-0.111236130808847
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.0857827200687725
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.265767634854772
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.0143408362715978
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.0798049425608638
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.825325194482918
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.31500043211385
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-0.305296515500695
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.4027109467426
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.697095435684647
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.29042572937012
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-1.30924862149483
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-1.6169415137236
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.577883522164547
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-1.58277324418932
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.764352238459396
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	-1.62655601659751
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	-0.130844232054746
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	10.0064814814815
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.268921627043958
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	2.41666666666667
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	2.41666666666667
PaDEL	2D	maxdO	Maximum atom-type E-State: =O	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	MAXDP	Maximum positive intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	3.00648148148148
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	3.00648148148148
PaDEL	2D	maxdsCH	Maximum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	1.74305555555556
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	0.136574074074075
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	10.0064814814815
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.602777777777778
PaDEL	2D	maxHother	Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.602777777777778
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.268921627043958
PaDEL	2D	maxsOm	Maximum atom-type E-State: -O-	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	1.74305555555556
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	0.890600000000001
PaDEL	2D	MDEC.22	Molecular distance edge between all secondary carbons	MDE descriptor	6.08364341893206
PaDEL	2D	MDEC.23	Molecular distance edge between all secondary and tertiary carbons	MDE descriptor	3.04182170946603
PaDEL	2D	MDEO.11	Molecular distance edge between all primary oxygens	MDE descriptor	0.5
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type descriptor	3.07407407407407
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.58444033361848
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	17.044213094635
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	22.6721733516837
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	26.8333901850608
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	29.5442038704605
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	27.5251642006792
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	27.3811891961078
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.136574074074075
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.258309638443506
PaDEL	2D	mindO	Minimum atom-type E-State: =O	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	mindsCH	Minimum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	1.45833333333333
PaDEL	2D	mindssC	Minimum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	0.136574074074075
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-0.416666666666667
PaDEL	2D	minHBa	Minimum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.515555555555556
PaDEL	2D	minHother	Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.515555555555556
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.258309638443506
PaDEL	2D	minsOm	Minimum atom-type E-State: -O-	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	0.136574074074075
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.003
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	-0.065
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	-0.07
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	0.937
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	3.941
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	0.767
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	1.79
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	1.5948
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	33.0964
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	123.111
PaDEL	3D	MOMI.R	Radius of gyration	Moment Of Inertia descriptor	3.89378967578104
PaDEL	3D	MOMI.X	Moment of inertia along X axis	Moment Of Inertia descriptor	521.309101629786
PaDEL	3D	MOMI.XY	X/Y	Moment Of Inertia descriptor	1.32329284374846
PaDEL	3D	MOMI.XZ	X/Z	Moment Of Inertia descriptor	4.09317073900638
PaDEL	3D	MOMI.Y	Moment of inertia along Y axis	Moment Of Inertia descriptor	393.948402345385
PaDEL	3D	MOMI.YZ	Y/Z	Moment Of Inertia descriptor	3.09317076589922
PaDEL	3D	MOMI.Z	Moment of inertia along Z axis	Moment Of Inertia descriptor	127.360702709493
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	0.686824850299401
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	11
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count descriptor	12
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count descriptor	12
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count descriptor	12
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count descriptor	6
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count descriptor	4
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	1.01456582633053
Pybel	2D	MR	molar refractivity	Molecular property descriptor	35.264
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	1.03886172094475
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.681580806024832
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	123.1094
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	123.0320284
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	9.9572652582166
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	3.71357206670431
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	4.46590811865458
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	5.25227342804663
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	6.0282785202307
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	6.81673588059497
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	7.59839932932396
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	8.38640090116621
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	9.16983082863797
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count descriptor	1
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	14
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain descriptor	3
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System descriptor	9
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	9
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	14
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count descriptor	4
PaDEL	2D	nBondsD2	Total number of double bonds	PaDEL Bond Count descriptor	4
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	4
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	10
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	10
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	5
PaDEL	2D	nC	Number of carbon atoms	Atom Count descriptor	6
PaDEL	2D	ndO	Count of atom-type E-State: =O	Electrotopological State Atom Type descriptor	1
PaDEL	2D	ndsCH	Count of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	5
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	5
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	3
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	2
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	2
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	5
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	9
PaDEL	2D	nHother	Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	5
PaDEL	2D	nN	Number of nitrogen atoms	Atom Count descriptor	1
PaDEL	2D	nO	Number of oxygen atoms	Atom Count descriptor	2
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	3
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.227929384640978
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.772070622129511
PaDEL	2D	nRing	Number of rings	Ring Count descriptor	1
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	1
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	2
PaDEL	2D	nsOm	Count of atom-type E-State: -O-	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count descriptor	1
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count descriptor	1
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	1
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	2
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	3
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	1
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	46
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	6
PaDEL	3D	P1e	1st component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.658359560225195
PaDEL	3D	P1i	1st component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.634121080497285
PaDEL	3D	P1m	1st component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.779785258005103
PaDEL	3D	P1p	1st component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.638125133030846
PaDEL	3D	P1s	1st component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.654546858445773
PaDEL	3D	P1u	1st component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.629816539275482
PaDEL	3D	P1v	1st component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.688832190439599
PaDEL	3D	P2e	2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.341640437109943
PaDEL	3D	P2i	2nd component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.36587891700216
PaDEL	3D	P2m	2nd component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.220214739024089
PaDEL	3D	P2p	2nd component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.361874864317803
PaDEL	3D	P2s	2nd component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.345453138875039
PaDEL	3D	P2u	2nd component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.370183458189572
PaDEL	3D	P2v	2nd component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.311167806600545
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	8.87599915315404e-05
RDKit	2D	PEOE_VSA13	MOE Charge VSA Descriptor 13	MOE-type descriptor	5.68738627468356
RDKit	2D	PEOE_VSA2	MOE Charge VSA Descriptor 2	MOE-type descriptor	10.1143182687656
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	18.1991012053848
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	12.1327341369232
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	4.92331104881767
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.4
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	2.63905732961526
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	3.04452243772342
PaDEL	2D	piPC3	Conventional bond order ID number of order 3	Path Count descriptor	3.46573590279973
PaDEL	2D	piPC4	Conventional bond order ID number of order 4	Path Count descriptor	3.76120011569356
PaDEL	2D	piPC5	Conventional bond order ID number of order 5	Path Count descriptor	4.14313472639153
PaDEL	2D	piPC6	Conventional bond order ID number of order 6	Path Count descriptor	3.61091791264422
PaDEL	2D	piPC7	Conventional bond order ID number of order 7	Path Count descriptor	3.61091791264422
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	108.657696101709
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	368.058796633646
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	476.716489507752
PaDEL	3D	PNSA.1	Partial negative surface area -- sum of surface area on negative parts of molecule	CPSA descriptor	253.484148368796
PaDEL	3D	PNSA.2	Partial negative surface area * total negative charge on the molecule	CPSA descriptor	-126.123979525991
PaDEL	3D	PNSA.3	Charge weighted partial negative surface area	CPSA descriptor	-22.7478950382538
PaDEL	3D	PPSA.1	Partial positive surface area -- sum of surface area on positive parts of molecule	CPSA descriptor	288.257488428601
PaDEL	3D	PPSA.2	Partial positive surface area * total positive charge on the molecule	CPSA descriptor	143.425858392878
PaDEL	3D	PPSA.3	Charge weighted partial positive surface area	CPSA descriptor	21.570805869848
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.42007574463424
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	3.32
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	2.0093633061034
PaDEL	3D	RDF10e	Radial distribution function - 010 / weighted by relative Sanderson electronegativities	RDF descriptor	2.24019790817704
PaDEL	3D	RDF10i	Radial distribution function - 010 / weighted by relative first ionization potential	RDF descriptor	2.86482166357311
PaDEL	3D	RDF10m	Radial distribution function - 010 / weighted by relative mass	RDF descriptor	0.203487451760665
PaDEL	3D	RDF10p	Radial distribution function - 010 / weighted by relative polarizabilities	RDF descriptor	0.946573082033395
PaDEL	3D	RDF10s	Radial distribution function - 010 / weighted by relative I-state	RDF descriptor	1.2640620293401
PaDEL	3D	RDF10u	Radial distribution function - 010 / unweighted	RDF descriptor	2.37134756582054
PaDEL	3D	RDF10v	Radial distribution function - 010 / weighted by relative van der Waals volumes	RDF descriptor	0.64325681793313
PaDEL	3D	RDF15e	Radial distribution function - 015 / weighted by relative Sanderson electronegativities	RDF descriptor	2.60846429746908
PaDEL	3D	RDF15i	Radial distribution function - 015 / weighted by relative first ionization potential	RDF descriptor	2.67580711129038
PaDEL	3D	RDF15m	Radial distribution function - 015 / weighted by relative mass	RDF descriptor	2.61009170020629
PaDEL	3D	RDF15p	Radial distribution function - 015 / weighted by relative polarizabilities	RDF descriptor	2.33646405437198
PaDEL	3D	RDF15s	Radial distribution function - 015 / weighted by relative I-state	RDF descriptor	2.46897719174044
PaDEL	3D	RDF15u	Radial distribution function - 015 / unweighted	RDF descriptor	2.51976947747643
PaDEL	3D	RDF15v	Radial distribution function - 015 / weighted by relative van der Waals volumes	RDF descriptor	2.3899127122434
PaDEL	3D	RDF20e	Radial distribution function - 020 / weighted by relative Sanderson electronegativities	RDF descriptor	0.973203849044372
PaDEL	3D	RDF20i	Radial distribution function - 020 / weighted by relative first ionization potential	RDF descriptor	1.22725285802168
PaDEL	3D	RDF20m	Radial distribution function - 020 / weighted by relative mass	RDF descriptor	0.122536609268453
PaDEL	3D	RDF20p	Radial distribution function - 020 / weighted by relative polarizabilities	RDF descriptor	0.400173558770771
PaDEL	3D	RDF20s	Radial distribution function - 020 / weighted by relative I-state	RDF descriptor	0.802860292679287
PaDEL	3D	RDF20u	Radial distribution function - 020 / unweighted	RDF descriptor	1.01156165317866
PaDEL	3D	RDF20v	Radial distribution function - 020 / weighted by relative van der Waals volumes	RDF descriptor	0.279437426704668
PaDEL	3D	RDF25e	Radial distribution function - 025 / weighted by relative Sanderson electronegativities	RDF descriptor	9.89205260043342
PaDEL	3D	RDF25i	Radial distribution function - 025 / weighted by relative first ionization potential	RDF descriptor	12.3866202811783
PaDEL	3D	RDF25m	Radial distribution function - 025 / weighted by relative mass	RDF descriptor	4.84393729069188
PaDEL	3D	RDF25p	Radial distribution function - 025 / weighted by relative polarizabilities	RDF descriptor	4.77564351842427
PaDEL	3D	RDF25s	Radial distribution function - 025 / weighted by relative I-state	RDF descriptor	8.68937475845654
PaDEL	3D	RDF25u	Radial distribution function - 025 / unweighted	RDF descriptor	9.58588020750364
PaDEL	3D	RDF25v	Radial distribution function - 025 / weighted by relative van der Waals volumes	RDF descriptor	4.62774041009696
PaDEL	3D	RDF30e	Radial distribution function - 030 / weighted by relative Sanderson electronegativities	RDF descriptor	0.037973967311647
PaDEL	3D	RDF30i	Radial distribution function - 030 / weighted by relative first ionization potential	RDF descriptor	0.037937293464347
PaDEL	3D	RDF30m	Radial distribution function - 030 / weighted by relative mass	RDF descriptor	0.037740592713317
PaDEL	3D	RDF30p	Radial distribution function - 030 / weighted by relative polarizabilities	RDF descriptor	0.036762711035871
PaDEL	3D	RDF30s	Radial distribution function - 030 / weighted by relative I-state	RDF descriptor	0.040640997725252
PaDEL	3D	RDF30u	Radial distribution function - 030 / unweighted	RDF descriptor	0.037556381859761
PaDEL	3D	RDF30v	Radial distribution function - 030 / weighted by relative van der Waals volumes	RDF descriptor	0.037029087903249
PaDEL	3D	RDF35e	Radial distribution function - 035 / weighted by relative Sanderson electronegativities	RDF descriptor	5.18579420570024
PaDEL	3D	RDF35i	Radial distribution function - 035 / weighted by relative first ionization potential	RDF descriptor	6.02436090428575
PaDEL	3D	RDF35m	Radial distribution function - 035 / weighted by relative mass	RDF descriptor	1.97516064818267
PaDEL	3D	RDF35p	Radial distribution function - 035 / weighted by relative polarizabilities	RDF descriptor	2.09536543497461
PaDEL	3D	RDF35s	Radial distribution function - 035 / weighted by relative I-state	RDF descriptor	6.48537113368228
PaDEL	3D	RDF35u	Radial distribution function - 035 / unweighted	RDF descriptor	4.98534957323753
PaDEL	3D	RDF35v	Radial distribution function - 035 / weighted by relative van der Waals volumes	RDF descriptor	1.90633809399115
PaDEL	3D	RDF40e	Radial distribution function - 040 / weighted by relative Sanderson electronegativities	RDF descriptor	3.5190152393767
PaDEL	3D	RDF40i	Radial distribution function - 040 / weighted by relative first ionization potential	RDF descriptor	4.05610182342568
PaDEL	3D	RDF40m	Radial distribution function - 040 / weighted by relative mass	RDF descriptor	0.878861595399452
PaDEL	3D	RDF40p	Radial distribution function - 040 / weighted by relative polarizabilities	RDF descriptor	0.943827147789953
PaDEL	3D	RDF40s	Radial distribution function - 040 / weighted by relative I-state	RDF descriptor	5.02397851645973
PaDEL	3D	RDF40u	Radial distribution function - 040 / unweighted	RDF descriptor	3.04304156823064
PaDEL	3D	RDF40v	Radial distribution function - 040 / weighted by relative van der Waals volumes	RDF descriptor	0.91659054662696
PaDEL	3D	RDF45e	Radial distribution function - 045 / weighted by relative Sanderson electronegativities	RDF descriptor	1.09149763970898
PaDEL	3D	RDF45i	Radial distribution function - 045 / weighted by relative first ionization potential	RDF descriptor	1.55831848207407
PaDEL	3D	RDF45m	Radial distribution function - 045 / weighted by relative mass	RDF descriptor	0.1084072721606
PaDEL	3D	RDF45p	Radial distribution function - 045 / weighted by relative polarizabilities	RDF descriptor	0.258527256135995
PaDEL	3D	RDF45s	Radial distribution function - 045 / weighted by relative I-state	RDF descriptor	0.556148565165849
PaDEL	3D	RDF45u	Radial distribution function - 045 / unweighted	RDF descriptor	1.00949114057582
PaDEL	3D	RDF45v	Radial distribution function - 045 / weighted by relative van der Waals volumes	RDF descriptor	0.201944528267977
PaDEL	3D	RDF50e	Radial distribution function - 050 / weighted by relative Sanderson electronegativities	RDF descriptor	3.44977104916572
PaDEL	3D	RDF50i	Radial distribution function - 050 / weighted by relative first ionization potential	RDF descriptor	4.26592696788734
PaDEL	3D	RDF50m	Radial distribution function - 050 / weighted by relative mass	RDF descriptor	1.89940681466924
PaDEL	3D	RDF50p	Radial distribution function - 050 / weighted by relative polarizabilities	RDF descriptor	0.959470157841961
PaDEL	3D	RDF50s	Radial distribution function - 050 / weighted by relative I-state	RDF descriptor	5.73008208109276
PaDEL	3D	RDF50u	Radial distribution function - 050 / unweighted	RDF descriptor	3.1667037643509
PaDEL	3D	RDF50v	Radial distribution function - 050 / weighted by relative van der Waals volumes	RDF descriptor	1.14223948699182
PaDEL	3D	RDF55e	Radial distribution function - 055 / weighted by relative Sanderson electronegativities	RDF descriptor	0.108167856813879
PaDEL	3D	RDF55i	Radial distribution function - 055 / weighted by relative first ionization potential	RDF descriptor	0.13015468823649
PaDEL	3D	RDF55m	Radial distribution function - 055 / weighted by relative mass	RDF descriptor	0.009629392873042
PaDEL	3D	RDF55p	Radial distribution function - 055 / weighted by relative polarizabilities	RDF descriptor	0.017993416079707
PaDEL	3D	RDF55s	Radial distribution function - 055 / weighted by relative I-state	RDF descriptor	0.14253584060379
PaDEL	3D	RDF55u	Radial distribution function - 055 / unweighted	RDF descriptor	0.088072056763358
PaDEL	3D	RDF55v	Radial distribution function - 055 / weighted by relative van der Waals volumes	RDF descriptor	0.017236545625355
PaDEL	3D	RDF60e	Radial distribution function - 060 / weighted by relative Sanderson electronegativities	RDF descriptor	2.50599702820743
PaDEL	3D	RDF60i	Radial distribution function - 060 / weighted by relative first ionization potential	RDF descriptor	2.91395113249204
PaDEL	3D	RDF60m	Radial distribution function - 060 / weighted by relative mass	RDF descriptor	0.223035047908779
PaDEL	3D	RDF60p	Radial distribution function - 060 / weighted by relative polarizabilities	RDF descriptor	0.382569668976566
PaDEL	3D	RDF60s	Radial distribution function - 060 / weighted by relative I-state	RDF descriptor	3.69389918819895
PaDEL	3D	RDF60u	Radial distribution function - 060 / unweighted	RDF descriptor	1.99516159856425
PaDEL	3D	RDF60v	Radial distribution function - 060 / weighted by relative van der Waals volumes	RDF descriptor	0.386361077224761
PaDEL	3D	RDF65e	Radial distribution function - 065 / weighted by relative Sanderson electronegativities	RDF descriptor	5.71662328969097e-11
PaDEL	3D	RDF65i	Radial distribution function - 065 / weighted by relative first ionization potential	RDF descriptor	6.64723889195553e-11
PaDEL	3D	RDF65m	Radial distribution function - 065 / weighted by relative mass	RDF descriptor	5.08782466595619e-12
PaDEL	3D	RDF65p	Radial distribution function - 065 / weighted by relative polarizabilities	RDF descriptor	8.72709207147462e-12
PaDEL	3D	RDF65s	Radial distribution function - 065 / weighted by relative I-state	RDF descriptor	8.42643861558515e-11
PaDEL	3D	RDF65u	Radial distribution function - 065 / unweighted	RDF descriptor	4.55131715347963e-11
PaDEL	3D	RDF65v	Radial distribution function - 065 / weighted by relative van der Waals volumes	RDF descriptor	8.81358081207725e-12
PaDEL	3D	RDF70e	Radial distribution function - 070 / weighted by relative Sanderson electronegativities	RDF descriptor	2.51531450562998e-43
PaDEL	3D	RDF70i	Radial distribution function - 070 / weighted by relative first ionization potential	RDF descriptor	2.92478541265352e-43
PaDEL	3D	RDF70m	Radial distribution function - 070 / weighted by relative mass	RDF descriptor	2.23864308278978e-44
PaDEL	3D	RDF70p	Radial distribution function - 070 / weighted by relative polarizabilities	RDF descriptor	3.83992090556927e-44
PaDEL	3D	RDF70s	Radial distribution function - 070 / weighted by relative I-state	RDF descriptor	3.70763337140022e-43
PaDEL	3D	RDF70u	Radial distribution function - 070 / unweighted	RDF descriptor	2.00257975307111e-43
PaDEL	3D	RDF70v	Radial distribution function - 070 / weighted by relative van der Waals volumes	RDF descriptor	3.87797595534031e-44
PaDEL	3D	RDF75e	Radial distribution function - 075 / weighted by relative Sanderson electronegativities	RDF descriptor	2.13462170603133e-97
PaDEL	3D	RDF75i	Radial distribution function - 075 / weighted by relative first ionization potential	RDF descriptor	2.48211919955127e-97
PaDEL	3D	RDF75m	Radial distribution function - 075 / weighted by relative mass	RDF descriptor	1.89982449744712e-98
PaDEL	3D	RDF75p	Radial distribution function - 075 / weighted by relative polarizabilities	RDF descriptor	3.2587489541069e-98
PaDEL	3D	RDF75s	Radial distribution function - 075 / weighted by relative I-state	RDF descriptor	3.14648313556113e-97
PaDEL	3D	RDF75u	Radial distribution function - 075 / unweighted	RDF descriptor	1.6994893479111e-97
PaDEL	3D	RDF75v	Radial distribution function - 075 / weighted by relative van der Waals volumes	RDF descriptor	3.29104437286409e-98
PaDEL	3D	RDF80e	Radial distribution function - 080 / weighted by relative Sanderson electronegativities	RDF descriptor	3.49402052627812e-173
PaDEL	3D	RDF80i	Radial distribution function - 080 / weighted by relative first ionization potential	RDF descriptor	4.06281609870123e-173
PaDEL	3D	RDF80m	Radial distribution function - 080 / weighted by relative mass	RDF descriptor	3.10969656668002e-174
PaDEL	3D	RDF80p	Radial distribution function - 080 / weighted by relative polarizabilities	RDF descriptor	5.33402977373725e-174
PaDEL	3D	RDF80s	Radial distribution function - 080 / weighted by relative I-state	RDF descriptor	5.1502693100963e-173
PaDEL	3D	RDF80u	Radial distribution function - 080 / unweighted	RDF descriptor	2.7817812631693e-173
PaDEL	3D	RDF80v	Radial distribution function - 080 / weighted by relative van der Waals volumes	RDF descriptor	5.38689200020273e-174
PaDEL	3D	RDF85e	Radial distribution function - 085 / weighted by relative Sanderson electronegativities	RDF descriptor	1.10307714798044e-270
PaDEL	3D	RDF85i	Radial distribution function - 085 / weighted by relative first ionization potential	RDF descriptor	1.28264833054608e-270
PaDEL	3D	RDF85m	Radial distribution function - 085 / weighted by relative mass	RDF descriptor	9.81744438551391e-272
PaDEL	3D	RDF85p	Radial distribution function - 085 / weighted by relative polarizabilities	RDF descriptor	1.68397589705186e-271
PaDEL	3D	RDF85s	Radial distribution function - 085 / weighted by relative I-state	RDF descriptor	1.62596193673877e-270
PaDEL	3D	RDF85u	Radial distribution function - 085 / unweighted	RDF descriptor	8.78220181880508e-271
PaDEL	3D	RDF85v	Radial distribution function - 085 / weighted by relative van der Waals volumes	RDF descriptor	1.70066472688754e-271
PaDEL	3D	RHSA	THSA / total molecular surface area	CPSA descriptor	1
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	1
PaDEL	3D	RNCG	Relative negative charge -- most negative charge / total negative charge	CPSA descriptor	0.254671922139974
PaDEL	3D	RNCS	Relative negative charge surface area -- most negative surface area * RNCG	CPSA descriptor	16.144659791218
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.111111111111111
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.222222222222222
PaDEL	3D	RPCG	Relative positive charge -- most positive charge / total positive charge	CPSA descriptor	0.254047286233325
PaDEL	3D	RPCS	Relative positive charge surface area -- most positive surface area * RPCG	CPSA descriptor	15.3397335531866
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	14.428
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	7
PaDEL	2D	SC.3	Simple cluster, order 3	ChiCluster descriptor	0.5
PaDEL	2D	SC.5	Simple cluster, order 5	ChiCluster descriptor	0.166666666666667
PaDEL	2D	SCH.6	Simple chain, order 6	ChiChain descriptor	0.102062072615966
PaDEL	2D	SCH.7	Simple chain, order 7	ChiChain descriptor	0.058925565098879
PaDEL	2D	SdO	Sum of atom-type E-State: =O	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	SdsCH	Sum of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	7.9337962962963
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	0.136574074074075
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	2.81236111111111
PaDEL	2D	SHother	Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	2.81236111111111
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	106.182164670659
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.453699933139132
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.564390475348598
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.655468947554886
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.798230985584246
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.835752347732417
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.798230985584246
RDKit	2D	SlogP_VSA10	MOE logP VSA Descriptor 10	MOE-type descriptor	5.68738627468356
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	4.92331104881767
RDKit	2D	SlogP_VSA4	MOE logP VSA Descriptor 4	MOE-type descriptor	10.1143182687656
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	30.331835342308
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.637252593549972
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.571517957214247
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.641031336679575
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-2.68277034686013
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	1.44444444444446
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-1.1173135843595
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.642857142857144
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	4.92331104881767
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	5.68738627468356
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	40.4461536110736
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	9.61554790419162
PaDEL	2D	SP.0	Simple path, order 0	PaDEL ChiPath descriptor	6.69023444431199
PaDEL	2D	SP.1	Simple path, order 1	PaDEL ChiPath descriptor	4.30453045264031
PaDEL	2D	SP.2	Simple path, order 2	PaDEL ChiPath descriptor	3.64210703221158
PaDEL	2D	SP.3	Simple path, order 3	PaDEL ChiPath descriptor	2.59263895584312
PaDEL	2D	SP.4	Simple path, order 4	PaDEL ChiPath descriptor	1.80083345884585
PaDEL	2D	SP.5	Simple path, order 5	PaDEL ChiPath descriptor	1.25044362315349
PaDEL	2D	SP.6	Simple path, order 6	PaDEL ChiPath descriptor	0.451184463531091
PaDEL	2D	SP.7	Simple path, order 7	PaDEL ChiPath descriptor	0.235702260395516
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	28.2662938438679
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	27.5835331691122
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix descriptor	28.2311831058442
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	52.4106840117953
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	29.4222564300494
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	40.8948956992215
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	28.2215704181618
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	40.1421944575092
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	72.1774481193864
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	28.6203230625067
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	27.9010431453423
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	28.5873116262217
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	51.1560501698384
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	29.7606580742319
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	40.2741659301329
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	28.5787132753047
PaDEL	2D	SPC.4	Simple path cluster, order 4	ChiPathCluster descriptor	1.04044011451988
PaDEL	2D	SPC.5	Simple path cluster, order 5	ChiPathCluster descriptor	1.05473785412437
PaDEL	2D	SPC.6	Simple path cluster, order 6	ChiPathCluster descriptor	1.04044011451988
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	29.8972083117886
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	51.7528015277875
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	21.4112846052433
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	20.7934292442626
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix descriptor	21.3867881462385
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	37.9030432615777
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	22.5065098885838
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	29.8856950074413
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	21.3809607412301
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	14.2039215686275
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	1.01840123770887e-08
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	4.46024382861213
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	8.01971645770961
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.18003589583408
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.10011590503803
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.17636795846908
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	5.68400557442649
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	3.30673978602577
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	4.47490732557032
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.17541258614496
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	20.0710972287546
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	36.0887240596932
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	14.306369791773
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	13.9322191139863
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix descriptor	14.2907060952623
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	24.7173401053222
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	14.7049290132193
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	19.7426242982641
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	14.2868130028237
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.84528489911184
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.87206562642999
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	3.80048278930459
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.74845977487058
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	4.66853439999374
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	3.74941427050095
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.28953738957119
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.31378105499877
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	3.25231805691981
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.92109623996508
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.68792530911784
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	2.97967798405194
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.79848862020856
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.8632784789217
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	2.64911456998967
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.69489308249315
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.6
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	2.67520341493013
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.51908107282899
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.56475960168528
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	2.40421000196785
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.19303502254601
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.73762538560828
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	2.26186336592658
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.50933315586254
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.71433040459852
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	1.33202897344101
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.12281594769493
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.61653857107332
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.04035853825661
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.39365096579303
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.61071706964403
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.926938201814451
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.970600776325415
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.20891275979322
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	0.885860245515144
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.3306627822287
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20938607319521
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.782138535475165
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.548661514001456
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.10070280191248
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.714799104416853
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.983150676996541
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.15915917976853
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.405443660894915
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.480239520958084
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.816777017259016
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	0.477858083676551
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.8089455162742
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.78308663019041
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	1.91447653351974
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.93336826139047
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.84497172236153
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	1.9231929423149
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.04345505579769
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.01068421265969
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	1.15888071892571
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.44502090091984
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.994514025854752
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	1.36025965795144
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.824694855809678
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.7659657083862
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	1.10229525804552
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.982818828935709
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.92533574368585
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	1.02872476311344
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.371800403164142
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.334947496628878
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	0.592935493351657
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.715697210766845
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.106517610701025
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	0.721779619100141
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.404709933343829
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.603646470790154
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	0.305911372721213
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.0363357102344038
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.0645118839986203
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	0.145009386287429
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.519060428327013
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.731294606451506
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.228321113018828
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.048986937584183
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.169810973846626
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	0.0639373541597582
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.983150676996541
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.15915917976853
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.405443660894915
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.480239520958084
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.816777017259016
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	0.477858083676551
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.3306627822287
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20938607319521
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.782138535475165
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.548661514001456
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.10070280191248
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	0.714799104416853
PaDEL	2D	SRW10	Self-returning walk count of order 10	WalkCount descriptor	8.59025776227324
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	2.94443897916644
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	4.14313472639153
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	5.55682806169954
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	7.05531284333975
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	14.5440640932265
PaDEL	2D	SsOm	Sum of atom-type E-State: -O-	Electrotopological State Atom Type descriptor	10.0064814814815
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type descriptor	27.6666666666667
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	9.54213128434765
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type descriptor	8.07037037037037
PaDEL	3D	TDB1e	3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	10.2510693159141
PaDEL	3D	TDB1i	3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation 3D descriptor	187.289323744046
PaDEL	3D	TDB1m	3D topological distance based autocorrelation - lag 1 / weighted by mass	Auto correlation 3D descriptor	148.172288250138
PaDEL	3D	TDB1p	3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation 3D descriptor	2.44375650690988
PaDEL	3D	TDB1r	3D topological distance based autocorrelation - lag 1 / weighted by covalent radius	Auto correlation 3D descriptor	0.564850342906967
PaDEL	3D	TDB1s	3D topological distance based autocorrelation - lag 1 / weighted by I-state	Auto correlation 3D descriptor	5.88191913623746
PaDEL	3D	TDB1u	3D topological distance based autocorrelation - lag 1 / unweighted	Auto correlation 3D descriptor	1.26649691475668
PaDEL	3D	TDB1v	3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation 3D descriptor	371.390402588585
PaDEL	3D	TDB2e	3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	18.1423240008542
PaDEL	3D	TDB2i	3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation 3D descriptor	335.664323581195
PaDEL	3D	TDB2m	3D topological distance based autocorrelation - lag 2 / weighted by mass	Auto correlation 3D descriptor	220.021684500253
PaDEL	3D	TDB2p	3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation 3D descriptor	3.85534801559923
PaDEL	3D	TDB2r	3D topological distance based autocorrelation - lag 2 / weighted by covalent radius	Auto correlation 3D descriptor	0.906352312617569
PaDEL	3D	TDB2s	3D topological distance based autocorrelation - lag 2 / weighted by I-state	Auto correlation 3D descriptor	13.2032954826924
PaDEL	3D	TDB2u	3D topological distance based autocorrelation - lag 2 / unweighted	Auto correlation 3D descriptor	2.27245737510687
PaDEL	3D	TDB2v	3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation 3D descriptor	573.683334666045
PaDEL	3D	TDB3e	3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	24.30322186599
PaDEL	3D	TDB3i	3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation 3D descriptor	492.188661601695
PaDEL	3D	TDB3m	3D topological distance based autocorrelation - lag 3 / weighted by mass	Auto correlation 3D descriptor	215.011506290174
PaDEL	3D	TDB3p	3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation 3D descriptor	4.00251607253029
PaDEL	3D	TDB3r	3D topological distance based autocorrelation - lag 3 / weighted by covalent radius	Auto correlation 3D descriptor	1.00422548933125
PaDEL	3D	TDB3s	3D topological distance based autocorrelation - lag 3 / weighted by I-state	Auto correlation 3D descriptor	12.9620021113501
PaDEL	3D	TDB3u	3D topological distance based autocorrelation - lag 3 / unweighted	Auto correlation 3D descriptor	3.10608235657315
PaDEL	3D	TDB3v	3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation 3D descriptor	576.771478481149
PaDEL	3D	TDB4e	3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	33.2583277099145
PaDEL	3D	TDB4i	3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation 3D descriptor	686.714507635954
PaDEL	3D	TDB4m	3D topological distance based autocorrelation - lag 4 / weighted by mass	Auto correlation 3D descriptor	234.762778271823
PaDEL	3D	TDB4p	3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation 3D descriptor	3.71148171981931
PaDEL	3D	TDB4r	3D topological distance based autocorrelation - lag 4 / weighted by covalent radius	Auto correlation 3D descriptor	1.09261632871687
PaDEL	3D	TDB4s	3D topological distance based autocorrelation - lag 4 / weighted by I-state	Auto correlation 3D descriptor	21.3579723118422
PaDEL	3D	TDB4u	3D topological distance based autocorrelation - lag 4 / unweighted	Auto correlation 3D descriptor	4.02292593677658
PaDEL	3D	TDB4v	3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation 3D descriptor	565.632191352943
PaDEL	3D	TDB5e	3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	45.3187523694105
PaDEL	3D	TDB5i	3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation 3D descriptor	919.153127705545
PaDEL	3D	TDB5m	3D topological distance based autocorrelation - lag 5 / weighted by mass	Auto correlation 3D descriptor	257.927191584534
PaDEL	3D	TDB5p	3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation 3D descriptor	3.63589387479563
PaDEL	3D	TDB5r	3D topological distance based autocorrelation - lag 5 / weighted by covalent radius	Auto correlation 3D descriptor	1.24983933940837
PaDEL	3D	TDB5s	3D topological distance based autocorrelation - lag 5 / weighted by I-state	Auto correlation 3D descriptor	33.9274621973205
PaDEL	3D	TDB5u	3D topological distance based autocorrelation - lag 5 / unweighted	Auto correlation 3D descriptor	5.1142545762961
PaDEL	3D	TDB5v	3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation 3D descriptor	608.544227907404
PaDEL	3D	TDB6e	3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	56.8740130823736
PaDEL	3D	TDB6i	3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation 3D descriptor	1112.02472339913
PaDEL	3D	TDB6m	3D topological distance based autocorrelation - lag 6 / weighted by mass	Auto correlation 3D descriptor	96.8419897089075
PaDEL	3D	TDB6p	3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation 3D descriptor	3.21126195119742
PaDEL	3D	TDB6r	3D topological distance based autocorrelation - lag 6 / weighted by covalent radius	Auto correlation 3D descriptor	1.2298164153851
PaDEL	3D	TDB6s	3D topological distance based autocorrelation - lag 6 / weighted by I-state	Auto correlation 3D descriptor	42.0347407602331
PaDEL	3D	TDB6u	3D topological distance based autocorrelation - lag 6 / unweighted	Auto correlation 3D descriptor	6.00496296574758
PaDEL	3D	TDB6v	3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation 3D descriptor	492.48881459243
PaDEL	3D	Te	T total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	5.35932287031033
PaDEL	3D	THSA	Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2	CPSA descriptor	541.741636797397
PaDEL	3D	Ti	T total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	5.42385395349763
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	24.1835534300427
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	30.0836879599328
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	34.9384409322062
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content descriptor	42.548081406643
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content descriptor	44.548081406643
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content descriptor	42.548081406643
PaDEL	3D	Tm	T total size index / weighted by relative mass	PaDEL WHIM descriptor	4.70062651497734
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	5
PaDEL	2D	TopoPSA	Topological polar surface area	TPSA descriptor	43.14
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	4.14792128098792
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	75
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	5.52146091786225
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	43.14
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	45.82
PaDEL	3D	Ts	T total size index / weighted by relative I-state	PaDEL WHIM descriptor	5.35589199152581
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	8.83695515733143
PaDEL	3D	Tu	T total size index / unweighted	PaDEL WHIM descriptor	5.18618815331633
PaDEL	3D	Tv	T total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	4.24585137100566
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	79.3886643315759
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	107.107286561289
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	4.16992500144231
PaDEL	2D	VC.3	Valence cluster, order 3	ChiCluster descriptor	0.117851130197758
PaDEL	2D	VCH.6	Valence chain, order 6	ChiChain descriptor	0.0320750149549792
PaDEL	2D	VCH.7	Valence chain, order 7	ChiChain descriptor	0.0226804605813257
PaDEL	3D	Ve	V total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	11.8196166839759
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.0308570488361203
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.190419879564417
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.00796847822889885
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.0327186050324516
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.00910210078969015
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.51891741859623
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.00946015089792834
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.316450026349966
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.00940330042170456
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.00342856098179115
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.0211577643960463
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.00088538646987765
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.00363540055916128
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.00101134453218779
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.0576574909551367
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.00105112787754759
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.0351611140388851
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.00104481115796717
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	-3.13055106060196
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	-1.49267137733836
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-4.34903556763241
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-3.07783026147506
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-4.22932503248332
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-0.590409472375365
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-4.19460025040132
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-1.03553095004409
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-4.20002508837459
PaDEL	3D	Vi	V total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	12.2492139108233
PaDEL	3D	Vm	V total size index / weighted by relative mass	PaDEL WHIM descriptor	8.49493737719671
PaDEL	3D	Vp	V total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	8.12098279807447
PaDEL	2D	VP.0	Valence path, order 0	PaDEL ChiPath descriptor	4.50210641759854
PaDEL	2D	VP.1	Valence path, order 1	PaDEL ChiPath descriptor	2.55291212771105
PaDEL	2D	VP.2	Valence path, order 2	PaDEL ChiPath descriptor	1.6299361269509
PaDEL	2D	VP.3	Valence path, order 3	PaDEL ChiPath descriptor	1.00949132874416
PaDEL	2D	VP.4	Valence path, order 4	PaDEL ChiPath descriptor	0.574235616040628
PaDEL	2D	VP.5	Valence path, order 5	PaDEL ChiPath descriptor	0.326573065417269
PaDEL	2D	VP.6	Valence path, order 6	PaDEL ChiPath descriptor	0.0774359361176307
PaDEL	2D	VP.7	Valence path, order 7	PaDEL ChiPath descriptor	0.0185185185185185
PaDEL	2D	VPC.4	Valence path cluster, order 4	ChiPathCluster descriptor	0.184195285920423
PaDEL	2D	VPC.5	Valence path cluster, order 5	ChiPathCluster descriptor	0.173406685753313
PaDEL	2D	VPC.6	Valence path cluster, order 6	ChiPathCluster descriptor	0.122796857280282
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	48.7194822893731
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	35.8996207668835
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	57.7187700235436
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	66.2386063703606
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	57.8652794735044
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	37.4195403978647
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	53.6128153654003
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	41.2238806182856
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	57.9004554536937
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	5.41327580993035
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	3.98884675187595
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	6.41319666928262
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	7.35984515226229
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	6.42947549705604
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	4.15772671087386
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	5.95697948504447
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	4.58043117980951
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	6.4333839392993
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	3.49747109739071
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	3.22265405865769
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.65002418188369
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.77393712368479
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.65230578693486
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	3.25997373466028
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	3.58360931892306
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	3.34711594358483
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.6528527256843
PaDEL	3D	Vs	V total size index / weighted by relative I-state	PaDEL WHIM descriptor	11.8421395157181
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	9.58981481481482
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	10.0064814814815
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	0.136574074074075
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	7.9337962962963
PaDEL	3D	Vu	V total size index / unweighted	PaDEL WHIM descriptor	11.4570555519529
PaDEL	3D	Vv	V total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	8.10985636440428
PaDEL	3D	WNSA.1	PNSA-1 * total molecular surface area /1000	CPSA descriptor	137.322917439506
PaDEL	3D	WNSA.2	PNSA-2 * total molecular surface area / 1000	CPSA descriptor	-68.3266111078116
PaDEL	3D	WNSA.3	PNSA-3 * total molecular surface area / 1000	CPSA descriptor	-12.323481891719
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	88
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers descriptor	9
PaDEL	3D	WPSA.1	PPSA-1 * total molecular surface area / 1000	CPSA descriptor	156.161083600417
PaDEL	3D	WPSA.2	PPSA-2 * total molecular surface area /1000	CPSA descriptor	77.6997592848297
PaDEL	3D	WPSA.3	PPSA-3 * total molecular surface area / 1000	CPSA descriptor	11.6858036789704
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	17.5286143912574
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	1.94762382125082
PaDEL	2D	WTPT.3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path descriptor	7.83051947075583
PaDEL	2D	WTPT.4	Sum of path lengths starting from oxygens	PaDEL Weighted Path descriptor	4.81516489052742
PaDEL	2D	WTPT.5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path descriptor	3.01535458022841
PaDEL	2D	XLogP	XLogP	XLogP descriptor	1.244
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	40
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	29.8328054034411
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	26.4544991067473
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	23.9239051643198
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	21.37438642936
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	22.8893204339732
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	23.1475139942671

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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.

Nitrobenzene

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