DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.7531335
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	170.453532262968
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	68.6970703749999
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	1.05550856553063
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	4.3125
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	152.355412827209
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.91416933333333
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	151.793726902483
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	66.0073995333333
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.3434991184
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	3.05
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	191.324365845751
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.92139538461539
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	166.871591953323
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	36.3340501538461
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.916101863272846
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	2.75
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	121.448300846937
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.81261674074075
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	174.813129544853
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	27.0412368518519
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.772868752229185
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	2.78703703703704
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	95.7114077727794
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.30083555555556
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	164.051711264597
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	25.9786265555556
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	0.964032455838555
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	2
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	112.632891576159
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.30877115789474
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	173.243352017221
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	16.1695337368421
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.712435309499474
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	2.31578947368421
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	77.1586266241668
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.439904
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	182.334716166279
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	5.718048
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.522895958899333
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	2.33333333333333
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	50.7872886411967
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	6.718464
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	184.917652024249
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	1.016064
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.444612904849
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	1
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	31.0837444309303
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.0235701988081095
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.1175829375
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	1.02795342471461
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	36.970605984375
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	0.182226492386484
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	1.671875
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	42.7719966287201
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.0087689800631372
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0114303708333332
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-0.390111704571065
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-2.24598084270831
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	-0.0631345736429428
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.267708333333333
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-8.85779954757831
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.00485393151174499
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0290593990384614
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.237441348910224
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-8.27888535937499
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.0414440937121478
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.296875
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-9.41209840740372
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.00386687934074589
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00344196990740745
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	0.293931956209691
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-1.39248884085648
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.0453062419991591
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.0711805555555556
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	4.33704631480813
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.00270894121098897
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00194095138888881
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.266070393613414
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-4.34953867881945
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.0479497163325122
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	0.0364583333333333
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-9.84699360783128
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.000199839511800537
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.000497753289473775
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	-0.163208192326682
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.375023272203937
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	-0.0258549481909909
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.00411184210526316
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	-2.95029210702813
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.00051496679819539
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0183380208333334
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.228259563249201
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-0.185177692708351
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.0402357826174323
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	-0.442708333333333
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	6.64870587530826
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.00530439341311615
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0293265624999997
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	0.338822801703763
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	21.387156390625
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.0716646954318907
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.390625
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	23.9407642491298
PaDEL	3D	Ae	A total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	5.50514112881318
PaDEL	3D	Ai	A total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	6.11601198628348
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	-0.2385
PaDEL	2D	ALogp2	Square of AlogP	ALOGP descriptor	0.0568822499999999
PaDEL	3D	Am	A total size index / weighted by relative mass	PaDEL WHIM descriptor	1.54241038411271
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	23.5986
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	5.6292549725
PaDEL	3D	Ap	A total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	4.12215894943298
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	15.31193
PaDEL	3D	As	A total size index / weighted by relative I-state	PaDEL WHIM descriptor	5.65103347588968
PaDEL	2D	ASP.0	Average simple path, order 0	PaDEL ChiPath descriptor	0.804737854124365
PaDEL	2D	ASP.1	Average simple path, order 1	PaDEL ChiPath descriptor	0.582842712474619
PaDEL	2D	ASP.2	Average simple path, order 2	PaDEL ChiPath descriptor	0.426776695296637
PaDEL	2D	ASP.3	Average simple path, order 3	PaDEL ChiPath descriptor	0.319035593728849
PaDEL	2D	ASP.4	Average simple path, order 4	PaDEL ChiPath descriptor	0.25
PaDEL	2D	ASP.5	Average simple path, order 5	PaDEL ChiPath descriptor	0.25
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.895833563010928
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	16
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	124.050136
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	2727.25651620749
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1099.153126
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	16.88813704849
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	69
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	2437.68660523534
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	118.71254
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	2276.90590353725
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	990.110993
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	20.152486776
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	45.75
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	2869.86548768626
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	205.95628
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	4338.66139078639
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	944.685304
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	23.818648445094
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	71.5
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	3157.65582202036
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	210.940652
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	4719.95449771104
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	730.113395
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	20.867456310188
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	75.25
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	2584.20800986504
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	131.41504
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	2952.93080276274
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	467.615278
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	17.352584205094
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	36
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	2027.39204837087
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	138.866652
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	3291.62368832719
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	307.221141
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	13.53627088049
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	44
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	1466.01390585917
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	89.278848
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	2188.01659399534
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	68.616576
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	6.274751506792
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	28
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	609.447463694361
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	20.155392
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	554.752956072747
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	3.048192
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	1.333838714547
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	3
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	93.2512332927908
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.377123180929752
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.881327
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	16.4472547954337
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	591.52969575
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	2.91562387818375
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	26.75
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	684.351946059521
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.131534700947058
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.171455562499999
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-5.85167556856597
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-33.6897126406247
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	-0.947018604644141
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-4.015625
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-132.866993213675
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.12620221930537
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.755544374999998
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-6.17347507166583
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-215.25101934375
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-1.07754643651584
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-7.71875
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-244.714558592497
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.104405742200139
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0929331875000011
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	7.93616281766165
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-37.5971987031251
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.2232685339773
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	1.921875
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	117.10025049982
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.0487609417978014
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0349371249999985
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-4.78926708504145
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-78.29169621875
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.863094893985219
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	0.65625
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-177.245884940963
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.0037969507242102
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00945731250000173
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	-3.10095565420696
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	7.12544217187479
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	-0.491244015628828
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.078125
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	-56.0555500335345
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.00617960157834468
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.22005625
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	2.73911475899041
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-2.22213231250021
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.482829391409188
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	-5.3125
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	79.7844705036991
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.0159131802393485
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0879796874999992
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	1.01646840511129
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	64.1614691718749
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.214994086295672
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	1.171875
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	71.8222927473895
PaDEL	3D	Au	A total size index / unweighted	PaDEL WHIM descriptor	5.826526031863
PaDEL	3D	Av	A total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	3.21665048558188
PaDEL	2D	AVP.0	Average valence path, order 0	PaDEL ChiPath descriptor	0.662797038253911
PaDEL	2D	AVP.1	Average valence path, order 1	PaDEL ChiPath descriptor	0.420136963278602
PaDEL	2D	AVP.2	Average valence path, order 2	PaDEL ChiPath descriptor	0.230132555702164
PaDEL	2D	AVP.3	Average valence path, order 3	PaDEL ChiPath descriptor	0.146582935148955
PaDEL	2D	AVP.4	Average valence path, order 4	PaDEL ChiPath descriptor	0.104443644867098
PaDEL	2D	AVP.5	Average valence path, order 5	PaDEL ChiPath descriptor	0.0645497224367903
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.33909231497629
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.119587223158663
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.393450040060862
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	5.51839188026859
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	3.67765283054789
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	15.9959166516618
PaDEL	2D	BCUTw.1l	nhigh lowest atom weighted BCUTS	BCUT descriptor	11.89
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	17.5097750043269
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.332436987653376
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.491372018443857
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.699650662451836
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.819787361006439
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.742124049648773
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.646139790345092
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	15
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	12.84807
PaDEL	2D	C1SP3	Singly bound carbon bound to one other carbon	PaDEL Carbon Types descriptor	4
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.82842712474619
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	3.97678222952346
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	3.97678222952346
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.91421356237309
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	2.10068481639301
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.10068481639301
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	0.920530222808655
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	0.920530222808655
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	0.439748805446866
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	0.439748805446866
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	0.208887289734197
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	0.208887289734197
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	2.7012050593046
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.08026328219652
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.26654140665565
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.797180468885217
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	1.1006025296523
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	1.4756025296523
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	0.0152000000000001
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	23.5788
PaDEL	3D	De	D total accessibility index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.58775308798802
PaDEL	2D	DELS	Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	6.61
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	6.61
PaDEL	3D	Di	D total accessibility index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.79276512676998
PaDEL	3D	Dm	D total accessibility index / weighted by relative mass	PaDEL WHIM descriptor	0.612336979152938
PaDEL	3D	Dp	D total accessibility index / weighted by relative polarizabilities	PaDEL WHIM descriptor	1.17793514982428
PaDEL	3D	DPSA.1	Difference of PPSA-1 and PNSA-1	CPSA descriptor	277.136716765052
PaDEL	3D	DPSA.2	Difference of FPSA-2 and PNSA-2	CPSA descriptor	384.412501345609
PaDEL	3D	DPSA.3	Difference of PPSA-3 and PNSA-3	CPSA descriptor	51.5066794231644
PaDEL	3D	Ds	D total accessibility index / weighted by relative I-state	PaDEL WHIM descriptor	1.62929318274835
PaDEL	3D	Du	D total accessibility index / unweighted	PaDEL WHIM descriptor	1.70074501511537
PaDEL	3D	Dv	D total accessibility index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.92804367801869
PaDEL	3D	E1e	1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.607385099413539
PaDEL	3D	E1i	1st component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.618192751181944
PaDEL	3D	E1m	1st component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.510148277385249
PaDEL	3D	E1p	1st component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.524640400759216
PaDEL	3D	E1s	1st component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.624482716992987
PaDEL	3D	E1u	1st component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.603797041477141
PaDEL	3D	E1v	1st component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.512494379449962
PaDEL	3D	E2e	2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.538018778098101
PaDEL	3D	E2i	2nd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.634602782866845
PaDEL	3D	E2m	2nd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.083844265142105
PaDEL	3D	E2p	2nd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.389615767420508
PaDEL	3D	E2s	2nd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.549453754251996
PaDEL	3D	E2u	2nd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.599459337296231
PaDEL	3D	E2v	2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.264085001276349
PaDEL	3D	E3e	3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.442349210476375
PaDEL	3D	E3i	3rd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.539969592721188
PaDEL	3D	E3m	3rd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.018344436625584
PaDEL	3D	E3p	3rd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.263678981644558
PaDEL	3D	E3s	3rd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.455356711503365
PaDEL	3D	E3u	3rd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.497488636341996
PaDEL	3D	E3v	3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.151464297292379
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	38
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.999351086083652
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	12.1093255402825
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	12.1093255402825
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	10.3341763456968
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	10.8719207581757
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	10.3286795555913
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	19.8776283710133
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	8.48412342969677
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	14.9682743706871
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	10.32344211503
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	6.60688196451292
RDKit	2D	EState_VSA3	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	13.2137639290258
RDKit	2D	EState_VSA7	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	6.92373719969062
RDKit	2D	EState_VSA9	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	9.84339034864076
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom descriptor	2.66666
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom descriptor	0.44444
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom descriptor	3.25
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom descriptor	3.25
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.54167
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.54167
PaDEL	2D	ETA_dAlpha_B	A measure of count of hydrogen bond acceptor atoms and/or polar surface area	Extended Topochemical Atom descriptor	0.05556
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom descriptor	-3.25
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom descriptor	-0.54167
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom descriptor	0.12583
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom descriptor	-0.12583
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom descriptor	0.09365
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom descriptor	0.24918
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.54583
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.95556
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.42
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.54583
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.86191
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom descriptor	3.69172
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom descriptor	-0.00021
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom descriptor	-0.00021
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom descriptor	1.62122
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom descriptor	0.86384
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom descriptor	2.05037
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom descriptor	5.31294
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom descriptor	2.91421
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom descriptor	0.61529
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom descriptor	-4e-05
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom descriptor	-4e-05
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom descriptor	0.2702
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom descriptor	0.14397
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom descriptor	0.34173
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom descriptor	0.46511
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom descriptor	0.3125
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	90.06807956
PaDEL	3D	FNSA.1	PNSA-1 / total molecular surface area	CPSA descriptor	0.206751248298601
PaDEL	3D	FNSA.2	PNSA-2 / total molecular surface area	CPSA descriptor	-0.1681968055625
PaDEL	3D	FNSA.3	PNSA-3 / total molecular surface area	CPSA descriptor	-0.053058997849759
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	1.66666666666667
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	2.33333333333333
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.5
PaDEL	3D	FPSA.1	PPSA-1 / total molecular surface area	CPSA descriptor	0.793248751701399
PaDEL	3D	FPSA.2	PPSA-2 / total molecular surface area	CPSA descriptor	0.645325758129988
PaDEL	3D	FPSA.3	PPSA-3 / total molecular surface area	CPSA descriptor	0.055943299799109
RDKit	1D	fr_Al_OH	Number of aliphatic hydroxyl groups	Constitutional descriptor	1
RDKit	1D	fr_Al_OH_noTert	Number of aliphatic hydroxyl groups excluding tert-OH	Constitutional descriptor	1
RDKit	1D	fr_ether	Number of ether oxygens	Constitutional descriptor	1
RDKit	1D	fr_unbrch_alkane	Number of unbranched alkanes of at least 4 members	Constitutional descriptor	1
RDKit	1D	FractionCSP3	The fraction of C atoms that are SP3 hybridized.	Constitutional descriptor	1
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	5.02
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	1.29614540880089
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.01382694236568
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	2.00275227195605
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	1.15128336226052
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.94407303035806
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	1.08411214953271
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	1.61681428505138
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	1.3286913085768
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.45319112111169
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1.25134961554307
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	1.27119228075867
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.23019591687068
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	1.13767074047448
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	1.20354052952462
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	1.00542914573577
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.18319084820921
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	0.461699043116262
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	1.02297889111888
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.491612713072276
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.924195223260644
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	0.693993094103839
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.687396308111281
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.479659658670006
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	1.38730303765225
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	0.936997412215998
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.40471986831014
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	0.475077881619938
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	1.3053971887837
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.614432986110413
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.676128576992953
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.920675881922114
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.795279973993819
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.924492699561984
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	1.01819970486965
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.895261693864507
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	1.06548416849296
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.13192974958633
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.207787943178293
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.840253940032223
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.227495710981654
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	1.77570093457944
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.434233069521119
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.677362535369192
PaDEL	3D	geomDiameter	Geometrical diameter	PaDEL Petitjean Shape Index descriptor	6.95729324953318
PaDEL	3D	geomRadius	Geometrical radius (minimum geometric eccentricity)	PaDEL Petitjean Shape Index descriptor	3.84660814484657
PaDEL	3D	geomShape	Petitjean geometric shape index	PaDEL Petitjean Shape Index descriptor	0.808682607521147
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge descriptor	0.5
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge descriptor	0.222222222222222
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge descriptor	0.125
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge descriptor	0.08
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type descriptor	8.07236111111111
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type descriptor	0.132777777777778
PaDEL	3D	GRAV.1	Gravitational index of heavy atoms	Gravitational Index descriptor	410.340550030793
PaDEL	3D	GRAV.2	Square root of gravitational index of heavy atoms	Gravitational Index descriptor	20.2568642694469
PaDEL	3D	GRAV.3	Cube root of gravitational index of heavy atoms	Gravitational Index descriptor	7.4310151276442
PaDEL	3D	GRAV.4	Gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	597.860067705388
PaDEL	3D	GRAV.5	Square root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	24.4511772253482
PaDEL	3D	GRAV.6	Cube root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	8.42428754854575
PaDEL	3D	GRAVH.1	Gravitational index - hydrogens included	Gravitational Index descriptor	517.275173145428
PaDEL	3D	GRAVH.2	Square root of hydrogen-included gravitational index	Gravitational Index descriptor	22.7436842473999
PaDEL	3D	GRAVH.3	Cube root of hydrogen-included gravitational index	Gravitational Index descriptor	8.02738103805936
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-0.08
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	12
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	2
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	1
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	6
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	80.042
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type descriptor	0.771111111111111
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type descriptor	0.277777777777778
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio descriptor	1
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.2987949406954
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.91973671780348
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	2.73345859334435
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content descriptor	3.20281953111478
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content descriptor	2.8993974703477
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content descriptor	2.5243974703477
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.077156348207313
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	20.9863008570705
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.1
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge descriptor	0.0555555555555556
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge descriptor	0.0416666666666667
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge descriptor	0.04
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.237222222222222
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	5.92
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	4.92
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	3.92
PaDEL	3D	Ke	K global shape index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.732808665988207
PaDEL	3D	Ki	K global shape index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.714123685656995
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	6
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	5
PaDEL	2D	Kier3	Third kappa (Îº) shape index	KappaShape Indices descriptor	5.33333333333333
PaDEL	3D	Km	K global shape index / weighted by relative mass	PaDEL WHIM descriptor	0.894935888154404
PaDEL	3D	Kp	K global shape index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.760738602417739
PaDEL	3D	Ks	K global shape index / weighted by relative I-state	PaDEL WHIM descriptor	0.733169869960519
PaDEL	3D	Ku	K global shape index / unweighted	PaDEL WHIM descriptor	0.719445375760416
PaDEL	3D	Kv	K global shape index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.800877102085444
PaDEL	3D	L1e	1st component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	4.91697298972613
PaDEL	3D	L1i	1st component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	4.96126074658884
PaDEL	3D	L1m	1st component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	4.4952501224309
PaDEL	3D	L1p	1st component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	4.56314541297751
PaDEL	3D	L1s	1st component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	4.98588220985131
PaDEL	3D	L1u	1st component size directional WHIM index / unweighted	PaDEL WHIM descriptor	4.90216683875691
PaDEL	3D	L1v	1st component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	4.50851708161764
PaDEL	3D	L2e	2nd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.669461897526039
PaDEL	3D	L2i	2nd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.728162560523097
PaDEL	3D	L2m	2nd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.25997334481745
PaDEL	3D	L2p	2nd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.56320237097929
PaDEL	3D	L2s	2nd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.676775496721224
PaDEL	3D	L2u	2nd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	0.706315876819344
PaDEL	3D	L2v	2nd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.462476574015092
PaDEL	3D	L3e	3rd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.396212451357429
PaDEL	3D	L3i	3rd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.440010792393544
PaDEL	3D	L3m	3rd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.078600969348257
PaDEL	3D	L3p	3rd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.30278566713293
PaDEL	3D	L3s	3rd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.402056893546914
PaDEL	3D	L3u	3rd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	0.421512890869061
PaDEL	3D	L3v	3rd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.227633956141672
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	37.7418563527223
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type descriptor	1.44506638888889
PaDEL	3D	LOBMAX	The maximum L/B ratio	Length Over Breadth descriptor	2.5375981685797
PaDEL	3D	LOBMIN	The L/B ratio for the rotation that results in the minimum area	Length Over Breadth descriptor	2.5375981685797
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	0.0152
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	0.975
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.372036745830084
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0972111351898591
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-0.379503287981527
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-0.0607504470891696
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	-0.346462102277865
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.1601246105919
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-0.207093431351076
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.205935111165671
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.247139590626926
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.230984539962154
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-0.223931556947536
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.227431770042794
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.177570093457944
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-0.220052818415397
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.164057985773775
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0292726987485531
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	0.285938982392413
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-0.0376647556560202
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.248625989590301
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.0425752855659398
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	0.101399201736024
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.114930774790789
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0165070836820079
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.258835067053046
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-0.117648563311559
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.263132520988307
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	0.0218068535825545
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.230220573832631
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.008478482232054
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00423321019236975
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	-0.158770026348221
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.0101438226996451
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	-0.141883585928632
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.00245941957697983
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	-0.0689771892726444
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	-0.0218482161473416
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.155958179164672
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.222052437164235
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	-0.00500878164633311
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.220800949908514
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	-0.264797507788162
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.155445300648973
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.225046613153349
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.249411718430659
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	0.32960909858132
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	0.578490825918944
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.393272649291284
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.233644859813084
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	0.559729873191244
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	8.07236111111111
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.393980344880252
PaDEL	2D	MAXDN	Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	1.36722222222222
PaDEL	2D	MAXDN2	Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	1.36722222222222
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	2.07236111111111
PaDEL	2D	MAXDP2	Maximum positive intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	2.07236111111111
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	8.07236111111111
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	8.07236111111111
PaDEL	2D	maxHBd	Maximum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.771111111111111
PaDEL	2D	maxHBint3	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type descriptor	3.64939043209877
PaDEL	2D	maxHCsats	Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type descriptor	0.561111111111111
PaDEL	2D	maxHsOH	Maximum atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	0.771111111111111
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.069705198496797
PaDEL	2D	maxsCH3	Maximum atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	1.89847222222222
PaDEL	2D	maxsOH	Maximum atom-type E-State: -OH	Electrotopological State Atom Type descriptor	8.07236111111111
PaDEL	2D	maxssCH2	Maximum atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	0.695
PaDEL	2D	maxssO	Maximum atom-type E-State: -O-	Electrotopological State Atom Type descriptor	4.73263888888889
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	0.7896
PaDEL	2D	MDEC.12	Molecular distance edge between all primary and secondary carbons	MDE descriptor	1.31037069710445
PaDEL	2D	MDEC.22	Molecular distance edge between all secondary carbons	MDE descriptor	1.65096362444731
PaDEL	2D	MDEO.12	Molecular distance edge between all primary and secondary oxygens	MDE descriptor	0.333333333333333
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type descriptor	2.66666666666667
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.79422642215569
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	12.4252041321678
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	17.1538187699933
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	21.2405677563079
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	20.339579587436
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	20.0337832393339
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	14.5350545843339
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.132777777777778
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.069705198496797
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.132777777777778
PaDEL	2D	minHBa	Minimum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	4.73263888888889
PaDEL	2D	minHBd	Minimum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.771111111111111
PaDEL	2D	minHBint3	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type descriptor	3.64939043209877
PaDEL	2D	minHCsats	Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type descriptor	0.338888888888889
PaDEL	2D	minHsOH	Minimum atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	0.771111111111111
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.393980344880252
PaDEL	2D	minsCH3	Minimum atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	1.89847222222222
PaDEL	2D	minsOH	Minimum atom-type E-State: -OH	Electrotopological State Atom Type descriptor	8.07236111111111
PaDEL	2D	minssCH2	Minimum atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	0.132777777777778
PaDEL	2D	minssO	Minimum atom-type E-State: -O-	Electrotopological State Atom Type descriptor	4.73263888888889
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.259
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.596
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.601
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	0.248
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	2.908
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	0.567
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	1.68
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	0.0152
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	23.5788
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	90.122
PaDEL	3D	MOMI.R	Radius of gyration	Moment Of Inertia descriptor	3.44520750758389
PaDEL	3D	MOMI.X	Moment of inertia along X axis	Moment Of Inertia descriptor	413.951356808934
PaDEL	3D	MOMI.XY	X/Y	Moment Of Inertia descriptor	1.04013664352556
PaDEL	3D	MOMI.XZ	X/Z	Moment Of Inertia descriptor	13.8507058852792
PaDEL	3D	MOMI.Y	Moment of inertia along Y axis	Moment Of Inertia descriptor	397.977861260458
PaDEL	3D	MOMI.YZ	Y/Z	Moment Of Inertia descriptor	13.3162368343567
PaDEL	3D	MOMI.Z	Moment of inertia along Z axis	Moment Of Inertia descriptor	29.8866613902248
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	0.559578218562874
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	4
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count descriptor	3
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count descriptor	2
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count descriptor	1
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	0.957843137254902
Pybel	2D	MR	molar refractivity	Molecular property descriptor	23.5888
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	1.00628186453023
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.508671076735193
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	90.06807956
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	90.121
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	7.59135704669855
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	2.94443897916644
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	3.49650756146648
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	4.07753744390572
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	4.65396035015752
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	5.24174701505964
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	5.82600010738045
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	6.4150969591716
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	7.00215595440362
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	16
PaDEL	2D	nAtomLAC	Number of atoms in the longest aliphatic chain	Longest Aliphatic Chain descriptor	2
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain descriptor	6
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	5
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	15
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	15
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	15
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	5
PaDEL	2D	nC	Number of carbon atoms	Atom Count descriptor	4
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	10
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	2
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count descriptor	2
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	2
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	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBDon	Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)	PaDEL HBond Donor Count descriptor	1
PaDEL	2D	nHBDon_Lipinski	Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)	PaDEL HBond Donor Count descriptor	1
PaDEL	2D	nHBint3	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHCsats	Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type descriptor	4
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	6
RDKit	1D	NHOHCount	Number of NHs or OHs	Constitutional descriptor	1
PaDEL	2D	nHsOH	Count of atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nO	Number of oxygen atoms	Atom Count descriptor	2
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	2
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.036019532804103
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.963995622085187
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	3
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	5
PaDEL	2D	nsCH3	Count of atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nsOH	Count of atom-type E-State: -OH	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nssCH2	Count of atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	3
PaDEL	2D	nssO	Count of atom-type E-State: -O-	Electrotopological State Atom Type descriptor	1
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	2
RDKit	1D	NumHDonors	Number of Hydrogen Bond Donors	Constitutional descriptor	1
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	2
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	3
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	38
PaDEL	3D	P1e	1st component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.821872443992138
PaDEL	3D	P1i	1st component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.809415790437996
PaDEL	3D	P1m	1st component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.929957258769603
PaDEL	3D	P1p	1st component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.840492401611826
PaDEL	3D	P1s	1st component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.822113246640346
PaDEL	3D	P1u	1st component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.812963583840277
PaDEL	3D	P1v	1st component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.867251401390296
PaDEL	3D	P2e	2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.111900611825404
PaDEL	3D	P2i	2nd component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.118797681597041
PaDEL	3D	P2m	2nd component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.053782123911909
PaDEL	3D	P2p	2nd component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.103737065233909
PaDEL	3D	P2s	2nd component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.111592307527199
PaDEL	3D	P2u	2nd component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.117133729925836
PaDEL	3D	P2v	2nd component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.088961281428896
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.004955526256292
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	9.84339034864076
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	6.92373719969062
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	6.60688196451292
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	13.2137639290258
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.4
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	1.79175946922805
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	1.6094379124341
PaDEL	2D	piPC3	Conventional bond order ID number of order 3	Path Count descriptor	1.38629436111989
PaDEL	2D	piPC4	Conventional bond order ID number of order 4	Path Count descriptor	1.09861228866811
PaDEL	2D	piPC5	Conventional bond order ID number of order 5	Path Count descriptor	0.693147180559945
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	12.4940545332059
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	334.380069214339
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	346.868866988268
PaDEL	3D	PNSA.1	Partial negative surface area -- sum of surface area on negative parts of molecule	CPSA descriptor	97.6958329883951
PaDEL	3D	PNSA.2	Partial negative surface area * total negative charge on the molecule	CPSA descriptor	-79.4777645147923
PaDEL	3D	PNSA.3	Charge weighted partial negative surface area	CPSA descriptor	-25.0718824438495
PaDEL	3D	PPSA.1	Partial positive surface area -- sum of surface area on positive parts of molecule	CPSA descriptor	374.832549753448
PaDEL	3D	PPSA.2	Partial positive surface area * total positive charge on the molecule	CPSA descriptor	304.934736830817
PaDEL	3D	PPSA.3	Charge weighted partial positive surface area	CPSA descriptor	26.4347969793149
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.494721250799522
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	1
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	2.08173450333228
PaDEL	3D	RDF10e	Radial distribution function - 010 / weighted by relative Sanderson electronegativities	RDF descriptor	4.58585758935296
PaDEL	3D	RDF10i	Radial distribution function - 010 / weighted by relative first ionization potential	RDF descriptor	5.73140002417317
PaDEL	3D	RDF10m	Radial distribution function - 010 / weighted by relative mass	RDF descriptor	0.407831435262856
PaDEL	3D	RDF10p	Radial distribution function - 010 / weighted by relative polarizabilities	RDF descriptor	1.62514897162995
PaDEL	3D	RDF10s	Radial distribution function - 010 / weighted by relative I-state	RDF descriptor	4.39729571066677
PaDEL	3D	RDF10u	Radial distribution function - 010 / unweighted	RDF descriptor	4.55189237025369
PaDEL	3D	RDF10v	Radial distribution function - 010 / weighted by relative van der Waals volumes	RDF descriptor	1.16156905940117
PaDEL	3D	RDF15e	Radial distribution function - 015 / weighted by relative Sanderson electronegativities	RDF descriptor	4.1261290974443
PaDEL	3D	RDF15i	Radial distribution function - 015 / weighted by relative first ionization potential	RDF descriptor	3.930671237503
PaDEL	3D	RDF15m	Radial distribution function - 015 / weighted by relative mass	RDF descriptor	4.12491252355829
PaDEL	3D	RDF15p	Radial distribution function - 015 / weighted by relative polarizabilities	RDF descriptor	2.7371808576776
PaDEL	3D	RDF15s	Radial distribution function - 015 / weighted by relative I-state	RDF descriptor	5.96448924308007
PaDEL	3D	RDF15u	Radial distribution function - 015 / unweighted	RDF descriptor	3.58760889671789
PaDEL	3D	RDF15v	Radial distribution function - 015 / weighted by relative van der Waals volumes	RDF descriptor	3.1191526510085
PaDEL	3D	RDF20e	Radial distribution function - 020 / weighted by relative Sanderson electronegativities	RDF descriptor	6.35161725279622
PaDEL	3D	RDF20i	Radial distribution function - 020 / weighted by relative first ionization potential	RDF descriptor	7.57306260432987
PaDEL	3D	RDF20m	Radial distribution function - 020 / weighted by relative mass	RDF descriptor	0.562483193649742
PaDEL	3D	RDF20p	Radial distribution function - 020 / weighted by relative polarizabilities	RDF descriptor	1.36874750798222
PaDEL	3D	RDF20s	Radial distribution function - 020 / weighted by relative I-state	RDF descriptor	7.39874514097484
PaDEL	3D	RDF20u	Radial distribution function - 020 / unweighted	RDF descriptor	5.4554675995597
PaDEL	3D	RDF20v	Radial distribution function - 020 / weighted by relative van der Waals volumes	RDF descriptor	1.17256026300487
PaDEL	3D	RDF25e	Radial distribution function - 025 / weighted by relative Sanderson electronegativities	RDF descriptor	9.9227744674831
PaDEL	3D	RDF25i	Radial distribution function - 025 / weighted by relative first ionization potential	RDF descriptor	14.2256152276034
PaDEL	3D	RDF25m	Radial distribution function - 025 / weighted by relative mass	RDF descriptor	1.65027973749322
PaDEL	3D	RDF25p	Radial distribution function - 025 / weighted by relative polarizabilities	RDF descriptor	2.53919403186159
PaDEL	3D	RDF25s	Radial distribution function - 025 / weighted by relative I-state	RDF descriptor	7.30285610674115
PaDEL	3D	RDF25u	Radial distribution function - 025 / unweighted	RDF descriptor	10.2967819053719
PaDEL	3D	RDF25v	Radial distribution function - 025 / weighted by relative van der Waals volumes	RDF descriptor	1.93190222351582
PaDEL	3D	RDF30e	Radial distribution function - 030 / weighted by relative Sanderson electronegativities	RDF descriptor	4.542954524298
PaDEL	3D	RDF30i	Radial distribution function - 030 / weighted by relative first ionization potential	RDF descriptor	7.43611277545989
PaDEL	3D	RDF30m	Radial distribution function - 030 / weighted by relative mass	RDF descriptor	0.035917089119438
PaDEL	3D	RDF30p	Radial distribution function - 030 / weighted by relative polarizabilities	RDF descriptor	0.812863660491556
PaDEL	3D	RDF30s	Radial distribution function - 030 / weighted by relative I-state	RDF descriptor	1.93096374517651
PaDEL	3D	RDF30u	Radial distribution function - 030 / unweighted	RDF descriptor	5.09879469261257
PaDEL	3D	RDF30v	Radial distribution function - 030 / weighted by relative van der Waals volumes	RDF descriptor	0.374229502096089
PaDEL	3D	RDF35e	Radial distribution function - 035 / weighted by relative Sanderson electronegativities	RDF descriptor	0.492163795161617
PaDEL	3D	RDF35i	Radial distribution function - 035 / weighted by relative first ionization potential	RDF descriptor	0.460777141340275
PaDEL	3D	RDF35m	Radial distribution function - 035 / weighted by relative mass	RDF descriptor	0.385841369537211
PaDEL	3D	RDF35p	Radial distribution function - 035 / weighted by relative polarizabilities	RDF descriptor	0.140288567674743
PaDEL	3D	RDF35s	Radial distribution function - 035 / weighted by relative I-state	RDF descriptor	1.51197107776762
PaDEL	3D	RDF35u	Radial distribution function - 035 / unweighted	RDF descriptor	0.341919643252104
PaDEL	3D	RDF35v	Radial distribution function - 035 / weighted by relative van der Waals volumes	RDF descriptor	0.186411591728905
PaDEL	3D	RDF40e	Radial distribution function - 040 / weighted by relative Sanderson electronegativities	RDF descriptor	7.6690151980628
PaDEL	3D	RDF40i	Radial distribution function - 040 / weighted by relative first ionization potential	RDF descriptor	9.82105690707772
PaDEL	3D	RDF40m	Radial distribution function - 040 / weighted by relative mass	RDF descriptor	0.676636516208236
PaDEL	3D	RDF40p	Radial distribution function - 040 / weighted by relative polarizabilities	RDF descriptor	3.19582799056153
PaDEL	3D	RDF40s	Radial distribution function - 040 / weighted by relative I-state	RDF descriptor	5.03637053494858
PaDEL	3D	RDF40u	Radial distribution function - 040 / unweighted	RDF descriptor	8.09731316578098
PaDEL	3D	RDF40v	Radial distribution function - 040 / weighted by relative van der Waals volumes	RDF descriptor	2.17192281203388
PaDEL	3D	RDF45e	Radial distribution function - 045 / weighted by relative Sanderson electronegativities	RDF descriptor	3.49300758743397
PaDEL	3D	RDF45i	Radial distribution function - 045 / weighted by relative first ionization potential	RDF descriptor	5.37724965678406
PaDEL	3D	RDF45m	Radial distribution function - 045 / weighted by relative mass	RDF descriptor	0.108086098280095
PaDEL	3D	RDF45p	Radial distribution function - 045 / weighted by relative polarizabilities	RDF descriptor	0.856362461938872
PaDEL	3D	RDF45s	Radial distribution function - 045 / weighted by relative I-state	RDF descriptor	1.65954136597765
PaDEL	3D	RDF45u	Radial distribution function - 045 / unweighted	RDF descriptor	3.85959549110231
PaDEL	3D	RDF45v	Radial distribution function - 045 / weighted by relative van der Waals volumes	RDF descriptor	0.482909056102407
PaDEL	3D	RDF50e	Radial distribution function - 050 / weighted by relative Sanderson electronegativities	RDF descriptor	3.83475325801847
PaDEL	3D	RDF50i	Radial distribution function - 050 / weighted by relative first ionization potential	RDF descriptor	5.30433243572875
PaDEL	3D	RDF50m	Radial distribution function - 050 / weighted by relative mass	RDF descriptor	0.236118725187682
PaDEL	3D	RDF50p	Radial distribution function - 050 / weighted by relative polarizabilities	RDF descriptor	1.05325364513299
PaDEL	3D	RDF50s	Radial distribution function - 050 / weighted by relative I-state	RDF descriptor	3.27478147087005
PaDEL	3D	RDF50u	Radial distribution function - 050 / unweighted	RDF descriptor	3.92456417439797
PaDEL	3D	RDF50v	Radial distribution function - 050 / weighted by relative van der Waals volumes	RDF descriptor	0.706216133305798
PaDEL	3D	RDF55e	Radial distribution function - 055 / weighted by relative Sanderson electronegativities	RDF descriptor	0.004119543947628
PaDEL	3D	RDF55i	Radial distribution function - 055 / weighted by relative first ionization potential	RDF descriptor	0.005270660377399
PaDEL	3D	RDF55m	Radial distribution function - 055 / weighted by relative mass	RDF descriptor	0.000366234913456
PaDEL	3D	RDF55p	Radial distribution function - 055 / weighted by relative polarizabilities	RDF descriptor	0.001742473749504
PaDEL	3D	RDF55s	Radial distribution function - 055 / weighted by relative I-state	RDF descriptor	0.002479062660099
PaDEL	3D	RDF55u	Radial distribution function - 055 / unweighted	RDF descriptor	0.004364324591287
PaDEL	3D	RDF55v	Radial distribution function - 055 / weighted by relative van der Waals volumes	RDF descriptor	0.001182272414177
PaDEL	3D	RDF60e	Radial distribution function - 060 / weighted by relative Sanderson electronegativities	RDF descriptor	2.31196011636989
PaDEL	3D	RDF60i	Radial distribution function - 060 / weighted by relative first ionization potential	RDF descriptor	2.7441775680052
PaDEL	3D	RDF60m	Radial distribution function - 060 / weighted by relative mass	RDF descriptor	1.34608456301718
PaDEL	3D	RDF60p	Radial distribution function - 060 / weighted by relative polarizabilities	RDF descriptor	0.680911437434439
PaDEL	3D	RDF60s	Radial distribution function - 060 / weighted by relative I-state	RDF descriptor	5.08298266192456
PaDEL	3D	RDF60u	Radial distribution function - 060 / unweighted	RDF descriptor	2.07258027853183
PaDEL	3D	RDF60v	Radial distribution function - 060 / weighted by relative van der Waals volumes	RDF descriptor	0.820948466530886
PaDEL	3D	RDF65e	Radial distribution function - 065 / weighted by relative Sanderson electronegativities	RDF descriptor	0.871946379554922
PaDEL	3D	RDF65i	Radial distribution function - 065 / weighted by relative first ionization potential	RDF descriptor	1.42718015657468
PaDEL	3D	RDF65m	Radial distribution function - 065 / weighted by relative mass	RDF descriptor	0.006904192561304
PaDEL	3D	RDF65p	Radial distribution function - 065 / weighted by relative polarizabilities	RDF descriptor	0.156013368905732
PaDEL	3D	RDF65s	Radial distribution function - 065 / weighted by relative I-state	RDF descriptor	0.370802073074364
PaDEL	3D	RDF65u	Radial distribution function - 065 / unweighted	RDF descriptor	0.978589441050119
PaDEL	3D	RDF65v	Radial distribution function - 065 / weighted by relative van der Waals volumes	RDF descriptor	0.071836950535584
PaDEL	3D	RDF70e	Radial distribution function - 070 / weighted by relative Sanderson electronegativities	RDF descriptor	1.05810749043566
PaDEL	3D	RDF70i	Radial distribution function - 070 / weighted by relative first ionization potential	RDF descriptor	1.58231847425352
PaDEL	3D	RDF70m	Radial distribution function - 070 / weighted by relative mass	RDF descriptor	0.033963721506833
PaDEL	3D	RDF70p	Radial distribution function - 070 / weighted by relative polarizabilities	RDF descriptor	0.181034116894509
PaDEL	3D	RDF70s	Radial distribution function - 070 / weighted by relative I-state	RDF descriptor	0.886614407926116
PaDEL	3D	RDF70u	Radial distribution function - 070 / unweighted	RDF descriptor	1.08460193499706
PaDEL	3D	RDF70v	Radial distribution function - 070 / weighted by relative van der Waals volumes	RDF descriptor	0.109826392216975
PaDEL	3D	RDF75e	Radial distribution function - 075 / weighted by relative Sanderson electronegativities	RDF descriptor	1.44102273832596e-13
PaDEL	3D	RDF75i	Radial distribution function - 075 / weighted by relative first ionization potential	RDF descriptor	2.35857783622227e-13
PaDEL	3D	RDF75m	Radial distribution function - 075 / weighted by relative mass	RDF descriptor	1.1419074790663e-15
PaDEL	3D	RDF75p	Radial distribution function - 075 / weighted by relative polarizabilities	RDF descriptor	2.57831366060861e-14
PaDEL	3D	RDF75s	Radial distribution function - 075 / weighted by relative I-state	RDF descriptor	6.12962480209708e-14
PaDEL	3D	RDF75u	Radial distribution function - 075 / unweighted	RDF descriptor	1.61722951519951e-13
PaDEL	3D	RDF75v	Radial distribution function - 075 / weighted by relative van der Waals volumes	RDF descriptor	1.18728555346961e-14
PaDEL	3D	RDF80e	Radial distribution function - 080 / weighted by relative Sanderson electronegativities	RDF descriptor	5.39200226781874e-48
PaDEL	3D	RDF80i	Radial distribution function - 080 / weighted by relative first ionization potential	RDF descriptor	8.82591150251047e-48
PaDEL	3D	RDF80m	Radial distribution function - 080 / weighted by relative mass	RDF descriptor	4.26230447281558e-50
PaDEL	3D	RDF80p	Radial distribution function - 080 / weighted by relative polarizabilities	RDF descriptor	9.6478435117442e-49
PaDEL	3D	RDF80s	Radial distribution function - 080 / weighted by relative I-state	RDF descriptor	2.29178882808965e-48
PaDEL	3D	RDF80u	Radial distribution function - 080 / unweighted	RDF descriptor	6.05175197426124e-48
PaDEL	3D	RDF80v	Radial distribution function - 080 / weighted by relative van der Waals volumes	RDF descriptor	4.4416442528922e-49
PaDEL	3D	RDF85e	Radial distribution function - 085 / weighted by relative Sanderson electronegativities	RDF descriptor	3.89232560212064e-104
PaDEL	3D	RDF85i	Radial distribution function - 085 / weighted by relative first ionization potential	RDF descriptor	6.37116249964102e-104
PaDEL	3D	RDF85m	Radial distribution function - 085 / weighted by relative mass	RDF descriptor	3.07682619887524e-106
PaDEL	3D	RDF85p	Radial distribution function - 085 / weighted by relative polarizabilities	RDF descriptor	6.96449058905641e-105
PaDEL	3D	RDF85s	Radial distribution function - 085 / weighted by relative I-state	RDF descriptor	1.65437326713159e-104
PaDEL	3D	RDF85u	Radial distribution function - 085 / unweighted	RDF descriptor	4.36857940733934e-104
PaDEL	3D	RDF85v	Radial distribution function - 085 / weighted by relative van der Waals volumes	RDF descriptor	3.20629012148263e-105
PaDEL	3D	RDF90e	Radial distribution function - 090 / weighted by relative Sanderson electronegativities	RDF descriptor	5.41931284979908e-182
PaDEL	3D	RDF90i	Radial distribution function - 090 / weighted by relative first ionization potential	RDF descriptor	8.8706152394888e-182
PaDEL	3D	RDF90m	Radial distribution function - 090 / weighted by relative mass	RDF descriptor	4.28388717892928e-184
PaDEL	3D	RDF90p	Radial distribution function - 090 / weighted by relative polarizabilities	RDF descriptor	9.69671019337043e-183
PaDEL	3D	RDF90s	Radial distribution function - 090 / weighted by relative I-state	RDF descriptor	2.30339576365955e-182
PaDEL	3D	RDF90u	Radial distribution function - 090 / unweighted	RDF descriptor	6.08240443841257e-182
PaDEL	3D	RDF90v	Radial distribution function - 090 / weighted by relative van der Waals volumes	RDF descriptor	4.46414072988011e-183
PaDEL	3D	RDF95e	Radial distribution function - 095 / weighted by relative Sanderson electronegativities	RDF descriptor	1.45530890897498e-281
PaDEL	3D	RDF95i	Radial distribution function - 095 / weighted by relative first ionization potential	RDF descriptor	2.38212587903945e-281
PaDEL	3D	RDF95m	Radial distribution function - 095 / weighted by relative mass	RDF descriptor	1.15040030891885e-283
PaDEL	3D	RDF95p	Radial distribution function - 095 / weighted by relative polarizabilities	RDF descriptor	2.60396642956011e-282
PaDEL	3D	RDF95s	Radial distribution function - 095 / weighted by relative I-state	RDF descriptor	6.18556719026246e-282
PaDEL	3D	RDF95u	Radial distribution function - 095 / unweighted	RDF descriptor	1.63337633617868e-281
PaDEL	3D	RDF95v	Radial distribution function - 095 / weighted by relative van der Waals volumes	RDF descriptor	1.19880581822347e-282
PaDEL	3D	RHSA	THSA / total molecular surface area	CPSA descriptor	0.77237669872622
PaDEL	3D	RNCG	Relative negative charge -- most negative charge / total negative charge	CPSA descriptor	0.483545969079056
PaDEL	3D	RNCS	Relative negative charge surface area -- most negative surface area * RNCG	CPSA descriptor	20.7526561925554
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.6
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	1
PaDEL	3D	RPCG	Relative positive charge -- most positive charge / total positive charge	CPSA descriptor	0.257930630898855
PaDEL	3D	RPCS	Relative positive charge surface area -- most positive surface area * RPCG	CPSA descriptor	12.1479757824286
PaDEL	3D	RPSA	TPSA / total molecular surface area	CPSA descriptor	0.22762330127378
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	15.6
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	15
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type descriptor	12.805
PaDEL	2D	SHBd	Sum of E-States for (strong) hydrogen bond donors	Electrotopological State Atom Type descriptor	0.771111111111111
PaDEL	2D	SHBint3	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3	Electrotopological State Atom Type descriptor	3.64939043209877
PaDEL	2D	SHCsats	Sum of atom-type H E-State: H on C sp3 bonded to saturated C	Electrotopological State Atom Type descriptor	1.95111111111111
PaDEL	2D	SHsOH	Sum of atom-type H E-State: -OH	Electrotopological State Atom Type descriptor	0.771111111111111
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	124.707622754491
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.32469873517385
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.479934179450871
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.683364648336087
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.800704882778696
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.724849367586925
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.631099367586925
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	24.9271732883795
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	4.73686295380005
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	6.92373719969062
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.49698960043788
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.346268371756603
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.498531158197387
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-2.16458852867829
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	1.20238095238095
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-0.797988956116038
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.500000000000002
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	9.84339034864076
RDKit	2D	SMR_VSA5	MOE MR VSA Descriptor 5	MOE-type descriptor	6.92373719969062
RDKit	2D	SMR_VSA6	MOE MR VSA Descriptor 6	MOE-type descriptor	19.8206458935388
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	8.95325149700598
PaDEL	2D	SP.0	Simple path, order 0	PaDEL ChiPath descriptor	4.82842712474619
PaDEL	2D	SP.1	Simple path, order 1	PaDEL ChiPath descriptor	2.91421356237309
PaDEL	2D	SP.2	Simple path, order 2	PaDEL ChiPath descriptor	1.70710678118655
PaDEL	2D	SP.3	Simple path, order 3	PaDEL ChiPath descriptor	0.957106781186547
PaDEL	2D	SP.4	Simple path, order 4	PaDEL ChiPath descriptor	0.5
PaDEL	2D	SP.5	Simple path, order 5	PaDEL ChiPath descriptor	0.25
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	20.1711738296362
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	21.397467428899
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix descriptor	20.1586375576452
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	41.9198452616379
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	15.7643282785096
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	30.7345363044338
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	20.1466927478064
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	24.218623007826
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	24.218623007826
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	20.5025002299282
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	21.6283130100701
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	20.4909916631101
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	40.476786242519
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	16.5659155800969
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	30.2025436670231
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	20.4800260811398
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	19.5734131190507
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	19.5734131190507
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	16.4936221480016
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	17.4234622475439
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix descriptor	16.4841345291692
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	33.2140738131743
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	13.472207655644
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	24.5747941411831
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	16.4750948999848
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	15.3254901960784
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	2.27705106081424e-05
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	4.03643716797099
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	4.03643716797099
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.41708337165469
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.60471883501168
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.41516527718502
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	6.74613104041983
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	2.76098593001616
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	5.03375727783719
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.41333768018996
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	12.109311503913
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	12.109311503913
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	10.3340817150371
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	10.8718679003278
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix descriptor	10.3285843579213
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	19.8776283664798
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	8.4833546154453
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	14.9682736741589
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	10.3233463739032
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.50631663669271
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.54279642745855
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	3.36670602944476
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.26282105880069
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	4.36237214672302
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	3.27362591735196
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.20576142155815
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.27967999036881
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	2.99597520033327
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.00280994549926
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.5650690706407
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	2.98372564382877
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.55511052449755
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.62269545529942
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	2.30644607807059
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.12353559116504
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.93369968460254
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	2.140861005435
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.16970867715219
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.31543406612306
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	1.75152589288306
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.80608869887659
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.25406873787878
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.76008798766206
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.76460831370094
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.92534420709861
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	1.25281865956916
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.20621294765757
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.73671740085324
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	1.19113645464965
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.13526407044415
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20851540849685
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.710393040581996
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.439980921819562
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.28440154552669
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	0.497910728338943
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.943918426802622
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20764482296209
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.0839230705186915
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.399277245508982
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.615384615384616
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	0.270913901892937
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.943918426802622
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20764482296209
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.0839230705186913
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.399277245508982
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.615384615384616
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	0.270913901892937
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.42880445835647
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.38347533524039
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	1.70112739749434
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.69866999199085
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.44188710074464
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	1.69943564394346
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.1990063259177
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.12363116804254
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	1.53268499215727
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.44623052909801
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.2616126854794
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	1.48099957540489
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.432605257812334
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.344675341584253
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	0.910675557783342
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.882332842570476
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.488640808538516
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	0.890116561430127
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.186955472879959
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.038959915666735
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	0.766767699521738
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.590711341917485
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.3523786848583
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	0.662568438492958
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.29151956939126
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.453272466889463
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	0.388935954450662
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.2666391887808
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.331267616472811
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	0.330059799696557
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.943918426802621
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20764482296209
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.0839230705186908
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.399277245508982
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.615384615384615
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	0.270913901892937
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.943918426802622
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20764482296209
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.0839230705186911
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.399277245508982
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.615384615384615
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	0.270913901892937
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.943918426802622
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.20764482296209
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.0839230705186913
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.399277245508982
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.615384615384615
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	0.270913901892937
PaDEL	2D	SRW10	Self-returning walk count of order 10	WalkCount descriptor	6.60800062529609
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	2.39789527279837
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	3.29583686600433
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	4.34380542185368
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	5.45958551414416
PaDEL	2D	SsCH3	Sum of atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	1.89847222222222
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	16.1005098324836
PaDEL	2D	SsOH	Sum of atom-type E-State: -OH	Electrotopological State Atom Type descriptor	8.07236111111111
PaDEL	2D	SssCH2	Sum of atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	1.29652777777778
PaDEL	2D	SssO	Sum of atom-type E-State: -O-	Electrotopological State Atom Type descriptor	4.73263888888889
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type descriptor	16
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	8.13873722776308
PaDEL	3D	TDB1e	3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	9.66864470134881
PaDEL	3D	TDB1i	3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation 3D descriptor	181.863473163974
PaDEL	3D	TDB1m	3D topological distance based autocorrelation - lag 1 / weighted by mass	Auto correlation 3D descriptor	92.795279255102
PaDEL	3D	TDB1p	3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation 3D descriptor	1.71082705056343
PaDEL	3D	TDB1r	3D topological distance based autocorrelation - lag 1 / weighted by covalent radius	Auto correlation 3D descriptor	0.421151833806557
PaDEL	3D	TDB1s	3D topological distance based autocorrelation - lag 1 / weighted by I-state	Auto correlation 3D descriptor	3.86311437399729
PaDEL	3D	TDB1u	3D topological distance based autocorrelation - lag 1 / unweighted	Auto correlation 3D descriptor	1.20845220548062
PaDEL	3D	TDB1v	3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation 3D descriptor	252.37613185478
PaDEL	3D	TDB2e	3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	16.5650565744124
PaDEL	3D	TDB2i	3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation 3D descriptor	343.571441695828
PaDEL	3D	TDB2m	3D topological distance based autocorrelation - lag 2 / weighted by mass	Auto correlation 3D descriptor	84.1448354037227
PaDEL	3D	TDB2p	3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation 3D descriptor	1.97369088871129
PaDEL	3D	TDB2r	3D topological distance based autocorrelation - lag 2 / weighted by covalent radius	Auto correlation 3D descriptor	0.520109817710438
PaDEL	3D	TDB2s	3D topological distance based autocorrelation - lag 2 / weighted by I-state	Auto correlation 3D descriptor	5.94801705081432
PaDEL	3D	TDB2u	3D topological distance based autocorrelation - lag 2 / unweighted	Auto correlation 3D descriptor	2.0741064488206
PaDEL	3D	TDB2v	3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation 3D descriptor	267.955374479201
PaDEL	3D	TDB3e	3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	22.1020121212063
PaDEL	3D	TDB3i	3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation 3D descriptor	487.377004847155
PaDEL	3D	TDB3m	3D topological distance based autocorrelation - lag 3 / weighted by mass	Auto correlation 3D descriptor	92.3095111848745
PaDEL	3D	TDB3p	3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation 3D descriptor	2.29740410081897
PaDEL	3D	TDB3r	3D topological distance based autocorrelation - lag 3 / weighted by covalent radius	Auto correlation 3D descriptor	0.592917734140445
PaDEL	3D	TDB3s	3D topological distance based autocorrelation - lag 3 / weighted by I-state	Auto correlation 3D descriptor	8.4518301888139
PaDEL	3D	TDB3u	3D topological distance based autocorrelation - lag 3 / unweighted	Auto correlation 3D descriptor	2.80252771736154
PaDEL	3D	TDB3v	3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation 3D descriptor	295.538041360092
PaDEL	3D	TDB4e	3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	27.0603788539618
PaDEL	3D	TDB4i	3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation 3D descriptor	588.214839711041
PaDEL	3D	TDB4m	3D topological distance based autocorrelation - lag 4 / weighted by mass	Auto correlation 3D descriptor	117.809580207003
PaDEL	3D	TDB4p	3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation 3D descriptor	3.85842508525642
PaDEL	3D	TDB4r	3D topological distance based autocorrelation - lag 4 / weighted by covalent radius	Auto correlation 3D descriptor	0.896750707838764
PaDEL	3D	TDB4s	3D topological distance based autocorrelation - lag 4 / weighted by I-state	Auto correlation 3D descriptor	8.06557759939859
PaDEL	3D	TDB4u	3D topological distance based autocorrelation - lag 4 / unweighted	Auto correlation 3D descriptor	3.65734959692456
PaDEL	3D	TDB4v	3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation 3D descriptor	469.772152856408
PaDEL	3D	TDB5e	3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	35.0679625499671
PaDEL	3D	TDB5i	3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation 3D descriptor	819.510898589614
PaDEL	3D	TDB5m	3D topological distance based autocorrelation - lag 5 / weighted by mass	Auto correlation 3D descriptor	90.6833060618114
PaDEL	3D	TDB5p	3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation 3D descriptor	3.50719976434416
PaDEL	3D	TDB5r	3D topological distance based autocorrelation - lag 5 / weighted by covalent radius	Auto correlation 3D descriptor	0.87792730917091
PaDEL	3D	TDB5s	3D topological distance based autocorrelation - lag 5 / weighted by I-state	Auto correlation 3D descriptor	11.8661497480453
PaDEL	3D	TDB5u	3D topological distance based autocorrelation - lag 5 / unweighted	Auto correlation 3D descriptor	4.75806623101271
PaDEL	3D	TDB5v	3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation 3D descriptor	392.895746819109
PaDEL	3D	TDB6e	3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	42.0141020002207
PaDEL	3D	TDB6i	3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation 3D descriptor	1013.33025938243
PaDEL	3D	TDB6m	3D topological distance based autocorrelation - lag 6 / weighted by mass	Auto correlation 3D descriptor	35.5824571891813
PaDEL	3D	TDB6p	3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation 3D descriptor	2.96173564875006
PaDEL	3D	TDB6r	3D topological distance based autocorrelation - lag 6 / weighted by covalent radius	Auto correlation 3D descriptor	0.804696788362518
PaDEL	3D	TDB6s	3D topological distance based autocorrelation - lag 6 / weighted by I-state	Auto correlation 3D descriptor	14.1011426971721
PaDEL	3D	TDB6u	3D topological distance based autocorrelation - lag 6 / unweighted	Auto correlation 3D descriptor	5.56562628030048
PaDEL	3D	TDB6v	3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation 3D descriptor	297.560540330659
PaDEL	3D	TDB7e	3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	44.1150789224406
PaDEL	3D	TDB7i	3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation 3D descriptor	1214.21456053082
PaDEL	3D	TDB7m	3D topological distance based autocorrelation - lag 7 / weighted by mass	Auto correlation 3D descriptor	6.67172489876417
PaDEL	3D	TDB7p	3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation 3D descriptor	2.91943714922774
PaDEL	3D	TDB7r	3D topological distance based autocorrelation - lag 7 / weighted by covalent radius	Auto correlation 3D descriptor	0.672383461704628
PaDEL	3D	TDB7s	3D topological distance based autocorrelation - lag 7 / weighted by I-state	Auto correlation 3D descriptor	6.56624474320926
PaDEL	3D	TDB7u	3D topological distance based autocorrelation - lag 7 / unweighted	Auto correlation 3D descriptor	6.56624474320926
PaDEL	3D	TDB7v	3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation 3D descriptor	204.103473468856
PaDEL	3D	Te	T total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	5.98264733860959
PaDEL	3D	THSA	Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2	CPSA descriptor	364.969912316584
PaDEL	3D	Ti	T total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	6.12943409950548
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	20.7807190511264
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	30.7157874848557
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	43.7353374935096
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content descriptor	51.2451124978365
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content descriptor	46.3903595255632
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content descriptor	40.3903595255632
PaDEL	3D	Tm	T total size index / weighted by relative mass	PaDEL WHIM descriptor	4.83382443659661
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	5
PaDEL	2D	TopoPSA	Topological polar surface area	TPSA descriptor	29.46
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological descriptor	3
PaDEL	2D	topoShape	Petitjean topological shape index	Topological descriptor	0.666666666666667
PaDEL	3D	Tp	T total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	5.42913345108973
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	21
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	3.09104245335832
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	29.46
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	29.46
PaDEL	2D	TPSA	Topological polar surface area	Molecular property descriptor	107.558470425259
PaDEL	3D	Ts	T total size index / weighted by relative I-state	PaDEL WHIM descriptor	6.06471460011944
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	6.99668148817654
PaDEL	3D	Tu	T total size index / unweighted	PaDEL WHIM descriptor	6.02999560644531
PaDEL	3D	Tv	T total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	5.1986276117744
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	58.24880141741
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	95.3208506053889
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	3.58496250072116
PaDEL	3D	Ve	V total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	12.7920113219375
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	5.55111512312578e-16
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	5.55111512312578e-16
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	4.44089209850063e-16
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.33066907387547e-16
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	5.55111512312578e-16
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	3.33066907387547e-16
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.0330662627876845
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	2.22044604925031e-16
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	2.22044604925031e-16
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	9.25185853854297e-17
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	9.25185853854297e-17
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	7.40148683083438e-17
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	5.55111512312578e-17
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	9.25185853854297e-17
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	5.55111512312578e-17
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.00551104379794742
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	3.70074341541719e-17
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.70074341541719e-17
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	-21.0764175943458
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	-21.0764175943458
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-21.2103037251343
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-21.3829129686054
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-21.0764175943458
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-21.3829129686054
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-2.04554506050968
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-21.6261920334703
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-21.6261920334703
PaDEL	3D	Vi	V total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	13.8350309790465
PaDEL	3D	Vm	V total size index / weighted by relative mass	PaDEL WHIM descriptor	6.4680914670489
PaDEL	3D	Vp	V total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	10.3294437882201
PaDEL	2D	VP.0	Valence path, order 0	PaDEL ChiPath descriptor	3.97678222952346
PaDEL	2D	VP.1	Valence path, order 1	PaDEL ChiPath descriptor	2.10068481639301
PaDEL	2D	VP.2	Valence path, order 2	PaDEL ChiPath descriptor	0.920530222808655
PaDEL	2D	VP.3	Valence path, order 3	PaDEL ChiPath descriptor	0.439748805446866
PaDEL	2D	VP.4	Valence path, order 4	PaDEL ChiPath descriptor	0.208887289734197
PaDEL	2D	VP.5	Valence path, order 5	PaDEL ChiPath descriptor	0.0645497224367903
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	18.9811779827934
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	18.9811779827934
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	20.4739722134787
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	19.8857465550593
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	20.480889755848
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	17.2768731992986
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	31.9172872412887
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	17.9531651460759
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	20.4875004914715
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	3.1635296637989
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	3.1635296637989
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.41232870224644
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.31429109250989
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.41348162597466
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	2.87947886654977
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	5.31954787354811
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	2.99219419101264
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.41458341524524
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	1.76606871340874
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	1.76606871340874
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	1.81149265880119
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	1.79400193295025
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	1.81169534660242
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	1.70962127873279
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	2.07788866967695
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	1.73265985838848
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	1.81188898083528
PaDEL	3D	Vs	V total size index / weighted by relative I-state	PaDEL WHIM descriptor	13.0724178626924
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	4.73263888888889
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	8.07236111111111
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	3.195
PaDEL	3D	Vu	V total size index / unweighted	PaDEL WHIM descriptor	13.316000863059
PaDEL	3D	Vv	V total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	8.8899139110399
PaDEL	3D	WNSA.1	PNSA-1 * total molecular surface area /1000	CPSA descriptor	46.1640539626235
PaDEL	3D	WNSA.2	PNSA-2 * total molecular surface area / 1000	CPSA descriptor	-37.5554995301118
PaDEL	3D	WNSA.3	PNSA-3 * total molecular surface area / 1000	CPSA descriptor	-11.8471760634858
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	35
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers descriptor	3
PaDEL	3D	WPSA.1	PPSA-1 * total molecular surface area / 1000	CPSA descriptor	177.119018533998
PaDEL	3D	WPSA.2	PPSA-2 * total molecular surface area /1000	CPSA descriptor	144.090318036475
PaDEL	3D	WPSA.3	PPSA-3 * total molecular surface area / 1000	CPSA descriptor	12.4911918647446
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	10.8391504294496
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	1.80652507157493
PaDEL	2D	WTPT.3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path descriptor	5.16865530061469
PaDEL	2D	WTPT.4	Sum of path lengths starting from oxygens	PaDEL Weighted Path descriptor	5.16865530061469
PaDEL	2D	XLogP	XLogP	XLogP descriptor	-0.266
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	18
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	22.237949406954
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	18.1030062402644
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	14.7922929667217
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	15.3584585933443
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	15.8719873517385
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	10.8719873517385

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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.

Ethylene glycol monoethyl ether

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