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	7.12949
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	155.856004057125
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	72.6400924999999
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	1.6167564524245
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	2.73611111111111
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	227.30032309013
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.329074
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	139.95845190145
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	78.1856045
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.951222155
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	3.125
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	269.126759059924
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.2595815
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	144.574271867285
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	61.203849375
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.71393055186871
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	2.69444444444444
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	227.043687056756
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.13712096551725
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	153.345764420065
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	41.7123668620689
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.37954090996876
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	2.3448275862069
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	171.962297957213
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.0707005
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	157.780299837875
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	25.853961125
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.15573091996225
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	2.23611111111111
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	132.420934057973
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	6.95466376470588
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	166.536232587482
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	14.6617257058824
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.897303395223059
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	1.88235294117647
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	93.5341051859365
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	6.868152
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	172.994487907493
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	5.175198
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.695462181780625
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	1.5
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	62.4535714082759
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	0.00375726544434737
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00592899999999999
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	1.36672817211225
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	30.26650225
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	0.25160607121225
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	0.359375
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	56.2818533598057
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.000489215089036977
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	6.8738417735581e-17
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	1.9151347174784e-15
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	1.55431223447522e-14
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.87350135405495e-16
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.0868055555555556
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.000761858754057329
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00098816666666662
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.227788028685374
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-5.04441704166665
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.0419343452020416
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.0677083333333333
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-9.38030889330094
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	-2.31958629396131e-05
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.000613344827586201
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.141385672977129
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-3.13101747413793
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.0260282142633362
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.0256824712643678
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-5.82226069239369
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.000672433656546648
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.00148225000000001
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.341682043028062
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-7.5666255625
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.0629015178030626
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.0549768518518518
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-14.0704633399514
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.000111043971906862
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.000348764705882296
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.0803957748301306
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	1.7803824852941
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.0148003571301322
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.00316584967320259
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	3.31069725645916
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.00054615860179908
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00148224999999991
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.341682043028059
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	7.56662556249998
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.0629015178030623
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.0225694444444445
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	14.0704633399514
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.00330399970637381
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00592899999999986
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	1.36672817211224
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	30.26650225
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.25160607121225
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.293402777777778
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	56.2818533598057
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	6
PaDEL	3D	Ae	A total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	8.04753493368817
PaDEL	3D	Ai	A total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	9.01014114634062
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	1.9153
PaDEL	2D	ALogp2	Square of AlogP	ALOGP descriptor	3.66837409
PaDEL	3D	Am	A total size index / weighted by relative mass	PaDEL WHIM descriptor	2.96603152309506
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	39.8829
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	6.503912516
PaDEL	3D	Ap	A total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	5.26973391311439
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	19.414344
PaDEL	3D	As	A total size index / weighted by relative I-state	PaDEL WHIM descriptor	8.04588041033829
PaDEL	2D	ASP.0	Average simple path, order 0	PaDEL ChiPath descriptor	0.727498869538614
PaDEL	2D	ASP.1	Average simple path, order 1	PaDEL ChiPath descriptor	0.491481456572267
PaDEL	2D	ASP.2	Average simple path, order 2	PaDEL ChiPath descriptor	0.323587126135305
PaDEL	2D	ASP.3	Average simple path, order 3	PaDEL ChiPath descriptor	0.230209514058122
PaDEL	2D	ASP.4	Average simple path, order 4	PaDEL ChiPath descriptor	0.159538795684235
PaDEL	2D	ASP.5	Average simple path, order 5	PaDEL ChiPath descriptor	0.110517171552254
PaDEL	2D	ASP.6	Average simple path, order 6	PaDEL ChiPath descriptor	0.0871154281323345
PaDEL	2D	ASP.7	Average simple path, order 7	PaDEL ChiPath descriptor	0.0721687836487032
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.484295632520398
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	16
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	114.07184
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	2493.69606491399
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1162.24148
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	25.868103238792
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	43.7777777777778
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	3636.80516944208
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	117.265184
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	2239.3352304232
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	1250.969672
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	31.21955448
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	50
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	4306.02814495879
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	174.229956
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	3469.78252481485
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	1468.892385
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	41.134333244849
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	64.6666666666667
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	5449.04848936216
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	206.976508
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	4447.02716818189
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	1209.658639
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	40.006686389094
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	68
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	4986.90664075918
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	169.696812
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	3786.727196109
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	620.495067
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	27.737542079094
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	53.6666666666667
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	3178.10241739135
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	118.229284
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	2831.11595398719
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	249.249337
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	15.254157718792
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	32
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	1590.07978816092
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	54.945216
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	1383.95590325995
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	41.401584
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	5.563697454245
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	12
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	499.628571266207
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	13.436928
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	369.835304048498
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	2.032128
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.889225809698
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	2
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	62.1674888618605
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.0601162471095579
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0948639999999999
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	21.867650753796
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	484.264036
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	4.025697139396
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	5.75
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	900.50965375689
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.00782744142459163
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.0998146837693e-15
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	3.06421554796543e-14
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	2.48689957516035e-13
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	2.99760216648792e-15
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-1.38888888888889
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.0182846100973759
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0237159999999989
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-5.46691268844896
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-121.066009
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-1.006424284849
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-1.625
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-225.127413439223
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	-0.000672680025248781
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0177869999999998
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-4.10018451633674
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-90.7995067499999
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.75481821363675
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.744791666666667
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-168.845560079417
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.0161384077571195
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.0355740000000003
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-8.2003690326735
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-181.5990135
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-1.5096364272735
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-1.31944444444444
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-337.691120158834
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.00188774752241665
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.00592899999999904
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	1.36672817211222
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	30.2665022499998
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.251606071212247
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.0538194444444441
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	56.2818533598057
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.00436926881439264
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0118579999999993
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	2.73345634422448
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	60.5330044999998
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.503212142424498
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.180555555555556
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	112.563706719611
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.00660799941274762
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0118579999999997
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	2.73345634422449
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	60.5330044999999
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.503212142424499
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.586805555555556
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	112.563706719611
PaDEL	3D	Au	A total size index / unweighted	PaDEL WHIM descriptor	8.26884329148937
PaDEL	3D	Av	A total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	4.40293526290737
PaDEL	2D	AVP.0	Average valence path, order 0	PaDEL ChiPath descriptor	0.583901049540538
PaDEL	2D	AVP.1	Average valence path, order 1	PaDEL ChiPath descriptor	0.325950878447704
PaDEL	2D	AVP.2	Average valence path, order 2	PaDEL ChiPath descriptor	0.179423083083877
PaDEL	2D	AVP.3	Average valence path, order 3	PaDEL ChiPath descriptor	0.103527475180736
PaDEL	2D	AVP.4	Average valence path, order 4	PaDEL ChiPath descriptor	0.0589121682286802
PaDEL	2D	AVP.5	Average valence path, order 5	PaDEL ChiPath descriptor	0.0335167539771672
PaDEL	2D	AVP.6	Average valence path, order 6	PaDEL ChiPath descriptor	0.0205994895499221
PaDEL	2D	AVP.7	Average valence path, order 7	PaDEL ChiPath descriptor	0.0130945700219731
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.99104691468462
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.130939279314104
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.290705710425361
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	8.2983801183243
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	5.45162379700375
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	12.2100585198801
PaDEL	2D	BCUTw.1l	nhigh lowest atom weighted BCUTS	BCUT descriptor	11.79
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	162.653001421162
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.231378213159759
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.354156531211206
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.527690191081026
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.723056916124247
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.809823746059157
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.723056916124247
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	16
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	8.745656
PaDEL	2D	C1SP2	Doubly bound carbon bound to one other carbon	PaDEL Carbon Types descriptor	1
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types descriptor	6
PaDEL	2D	C3SP2	Doubly bound carbon bound to three other carbons	PaDEL Carbon Types descriptor	1
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	5.81999095630891
RDKit	2D	Chi0n	Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	4.6712083963243
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.6712083963243
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	3.93185165257814
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	2.60760702758164
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.60760702758164
RDKit	2D	Chi2n	Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	1.61480774775489
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.61480774775489
RDKit	2D	Chi3n	Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	1.03527475180736
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.03527475180736
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	0.589121682286802
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	0.589121682286802
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	3
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.46936093777043
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.71936093777043
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.875
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.5
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.875
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	2.14689
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	35.471
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	1
PaDEL	3D	De	D total accessibility index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.21758990650076
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	1.34518518518519
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	1.34518518518519
PaDEL	3D	Di	D total accessibility index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.3821446702185
PaDEL	3D	Dm	D total accessibility index / weighted by relative mass	PaDEL WHIM descriptor	0.41624828063079
PaDEL	3D	Dp	D total accessibility index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.761147393098813
PaDEL	3D	DPSA.1	Difference of PPSA-1 and PNSA-1	CPSA descriptor	24.7538193398025
PaDEL	3D	DPSA.2	Difference of FPSA-2 and PNSA-2	CPSA descriptor	260.912939500739
PaDEL	3D	DPSA.3	Difference of PPSA-3 and PNSA-3	CPSA descriptor	32.5527669517217
PaDEL	3D	Ds	D total accessibility index / weighted by relative I-state	PaDEL WHIM descriptor	1.21721013989548
PaDEL	3D	Du	D total accessibility index / unweighted	PaDEL WHIM descriptor	1.2551842048905
PaDEL	3D	Dv	D total accessibility index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.626533974627032
PaDEL	3D	E1e	1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.513567050302912
PaDEL	3D	E1i	1st component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.56013742195987
PaDEL	3D	E1m	1st component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.255722902511747
PaDEL	3D	E1p	1st component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.375903990561115
PaDEL	3D	E1s	1st component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.517211984905574
PaDEL	3D	E1u	1st component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.524316145457223
PaDEL	3D	E1v	1st component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.331555494174976
PaDEL	3D	E2e	2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.475200529078204
PaDEL	3D	E2i	2nd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.544377354920855
PaDEL	3D	E2m	2nd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.135036406589809
PaDEL	3D	E2p	2nd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.282362819795383
PaDEL	3D	E2s	2nd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.471567040840775
PaDEL	3D	E2u	2nd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.491017409260949
PaDEL	3D	E2v	2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.225094394634228
PaDEL	3D	E3e	3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.228822327119649
PaDEL	3D	E3i	3rd component accessibility directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.277629893337777
PaDEL	3D	E3m	3rd component accessibility directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.025488971529234
PaDEL	3D	E3p	3rd component accessibility directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.102880582742315
PaDEL	3D	E3s	3rd component accessibility directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.228431114149135
PaDEL	3D	E3u	3rd component accessibility directional WHIM index / unweighted	PaDEL WHIM descriptor	0.239850650172325
PaDEL	3D	E3v	3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.069884085817828
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	60
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.97556439432961
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	16.4272902000179
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	31.311335179565
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	12.3990849957441
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	12.3990849957441
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	12.3990849957441
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	12.3990849957441
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	14.5717428587323
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	12.3990849957441
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	12.3990849957441
RDKit	2D	EState_VSA5	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	5.563451491697
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	36.4078554491419
RDKit	2D	EState_VSA8	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	6.5789356835985
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom descriptor	4
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom descriptor	0.5
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom descriptor	10
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom descriptor	6
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom descriptor	4
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom descriptor	1.25
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.75
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.5
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom descriptor	2
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom descriptor	0.25
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom descriptor	0.06667
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom descriptor	0.06667
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.5
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.7
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.43333
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.43333
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.7
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom descriptor	3.1391
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom descriptor	-0.01785
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom descriptor	0.06815
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom descriptor	4.8838
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom descriptor	2.36051
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom descriptor	1.57133
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom descriptor	8.02289
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom descriptor	3.93185
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom descriptor	0.39239
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom descriptor	-0.00223
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom descriptor	0.00852
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom descriptor	0.61047
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom descriptor	0.29506
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom descriptor	0.19642
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom descriptor	0.71429
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom descriptor	0.125
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom descriptor	0.125
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	104.062600256
PaDEL	2D	FMF	Complexity of a molecule	FMF descriptor	0.375
PaDEL	3D	FNSA.1	PNSA-1 / total molecular surface area	CPSA descriptor	0.477289132719356
PaDEL	3D	FNSA.2	PNSA-2 / total molecular surface area	CPSA descriptor	-0.22850655443251
PaDEL	3D	FNSA.3	PNSA-3 / total molecular surface area	CPSA descriptor	-0.028369422436114
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	1.125
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.75
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.125
PaDEL	3D	FPSA.1	PPSA-1 / total molecular surface area	CPSA descriptor	0.522710867280644
PaDEL	3D	FPSA.2	PPSA-2 / total molecular surface area	CPSA descriptor	0.250252626885097
PaDEL	3D	FPSA.3	PPSA-3 / total molecular surface area	CPSA descriptor	0.031362900863954
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	1
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	8
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	1.07982471737303
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.9375
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.9375
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.9375
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.9375
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	1.25
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.9375
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	1.04777852596718
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.09375
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	1.09375
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	1.09375
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.09375
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	0.942028985507247
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	1.09375
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	0.888013532694885
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.03448275862069
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	1.03448275862069
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	1.03448275862069
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.03448275862069
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.71464267866067
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	1.03448275862069
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	1.17982709095108
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.171875
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	1.171875
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1.171875
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.171875
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	1.21980676328502
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	1.171875
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.997322345066097
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.882352941176471
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.882352941176471
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.882352941176471
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.882352941176471
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	1.15089514066496
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.882352941176471
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.817046710006029
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.703125
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.703125
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.703125
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.703125
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.978260869565218
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.703125
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.00851186083482367
PaDEL	3D	geomDiameter	Geometrical diameter	PaDEL Petitjean Shape Index descriptor	7.27187830549989
PaDEL	3D	geomRadius	Geometrical radius (minimum geometric eccentricity)	PaDEL Petitjean Shape Index descriptor	3.87581347461407
PaDEL	3D	geomShape	Petitjean geometric shape index	PaDEL Petitjean Shape Index descriptor	0.876219883420469
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge descriptor	1
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge descriptor	0.444444444444445
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge descriptor	0.1875
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge descriptor	0.151111111111111
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge descriptor	0.0625
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type descriptor	3.63092592592593
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type descriptor	1.17361111111111
PaDEL	3D	GRAV.1	Gravitational index of heavy atoms	Gravitational Index descriptor	591.27903195726
PaDEL	3D	GRAV.2	Square root of gravitational index of heavy atoms	Gravitational Index descriptor	24.3162298055694
PaDEL	3D	GRAV.3	Cube root of gravitational index of heavy atoms	Gravitational Index descriptor	8.39326288959231
PaDEL	3D	GRAV.4	Gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	938.96079693207
PaDEL	3D	GRAV.5	Square root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	30.6424672135269
PaDEL	3D	GRAV.6	Cube root of gravitational index of all pairs of atoms (not just bonded pairs)	Gravitational Index descriptor	9.79224986637229
PaDEL	3D	GRAVH.1	Gravitational index - hydrogens included	Gravitational Index descriptor	672.645695411915
PaDEL	3D	GRAVH.2	Square root of hydrogen-included gravitational index	Gravitational Index descriptor	25.9354139240521
PaDEL	3D	GRAVH.3	Cube root of hydrogen-included gravitational index	Gravitational Index descriptor	8.76184277400566
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-1.04
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	8
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	8
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	96.088
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type descriptor	0.45
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type descriptor	0.25
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.53063906222957
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	2.28063906222957
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content descriptor	3.125
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content descriptor	3.5
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content descriptor	3.125
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.010434014313841
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	91.3675772791874
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.125
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge descriptor	0.0493827160493827
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge descriptor	0.0267857142857143
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge descriptor	0.0503703703703704
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge descriptor	0.0625
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.314038800705467
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	5.10367816091954
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	2.31410721951466
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	0.968848852040816
PaDEL	3D	Ke	K global shape index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.561422858407652
PaDEL	3D	Ki	K global shape index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.553516182003339
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	6.125
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	3.11111111111111
PaDEL	2D	Kier3	Third kappa (Îº) shape index	KappaShape Indices descriptor	1.8
PaDEL	3D	Km	K global shape index / weighted by relative mass	PaDEL WHIM descriptor	0.646295148625002
PaDEL	3D	Kp	K global shape index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.59414075521694
PaDEL	3D	Ks	K global shape index / weighted by relative I-state	PaDEL WHIM descriptor	0.563675322746741
PaDEL	3D	Ku	K global shape index / unweighted	PaDEL WHIM descriptor	0.559493161192583
PaDEL	3D	Kv	K global shape index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.609513198791206
PaDEL	3D	L1e	1st component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	4.37672715708251
PaDEL	3D	L1i	1st component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	4.57108067893899
PaDEL	3D	L1m	1st component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	3.08659229759087
PaDEL	3D	L1p	1st component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	3.74364604944587
PaDEL	3D	L1s	1st component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	4.39241383947628
PaDEL	3D	L1u	1st component size directional WHIM index / unweighted	PaDEL WHIM descriptor	4.42234549455861
PaDEL	3D	L1v	1st component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	3.51550087415074
PaDEL	3D	L2e	2nd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	1.73198914731088
PaDEL	3D	L2i	2nd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	1.8536980034348
PaDEL	3D	L2m	2nd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.923910288413522
PaDEL	3D	L2p	2nd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	1.33544595235235
PaDEL	3D	L2s	2nd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	1.72547545070094
PaDEL	3D	L2u	2nd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	1.76055786752654
PaDEL	3D	L2v	2nd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	1.19252727585337
PaDEL	3D	L3e	3rd component size directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.076463036357497
PaDEL	3D	L3i	3rd component size directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.083541868877841
PaDEL	3D	L3m	3rd component size directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.0284994563055
PaDEL	3D	L3p	3rd component size directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.053217572992641
PaDEL	3D	L3s	3rd component size directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.076313600795702
PaDEL	3D	L3u	3rd component size directional WHIM index / unweighted	PaDEL WHIM descriptor	0.07812642537579
PaDEL	3D	L3v	3rd component size directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.044733076244681
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	49.4716843161059
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type descriptor	4.31055157407407
PaDEL	3D	LOBMAX	The maximum L/B ratio	Length Over Breadth descriptor	1.57136117960607
PaDEL	3D	LOBMIN	The L/B ratio for the rotation that results in the minimum area	Length Over Breadth descriptor	1.57136117960607
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	2.3296
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	0.94
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.130205090985248
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.15935938160872e-14
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	1.40125502390032e-15
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	5.13542074216792e-16
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	7.44616910485639e-16
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	-0.241545893719807
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	-0.202769478319268
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.166666666666659
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	-0.166666666666666
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	-0.166666666666666
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	-0.166666666666666
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	-0.188405797101449
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	-0.166666666666667
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	-0.00617360239333376
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.103448275862068
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.103448275862069
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	-0.103448275862069
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	-0.103448275862069
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	0.071464267866067
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	-0.103448275862069
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	-0.178968898127305
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.250000000000003
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.25
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-0.25
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	-0.25
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	-0.152979066022544
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.25
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	0.0295544654887034
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.0588235294117553
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.0588235294117635
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	0.0588235294117642
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.0588235294117641
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	-0.00880932082978113
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.0588235294117647
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.145360664528175
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.249999999999986
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.249999999999998
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.249999999999999
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.249999999999999
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	0.0628019323671499
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.25
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	0.879362865177526
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.999999999999977
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	0.999999999999997
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	0.999999999999999
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.999999999999999
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	0.816425120772947
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	1
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	3.63092592592593
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.098470050040165
PaDEL	2D	maxdCH2	Maximum atom-type E-State: =CH2	Electrotopological State Atom Type descriptor	3.63092592592593
PaDEL	2D	MAXDN	Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	0.493055555555555
PaDEL	2D	MAXDN2	Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type descriptor	0.493055555555555
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	0.630925925925926
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	0.630925925925926
PaDEL	2D	maxdsCH	Maximum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	2.02083333333333
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1.17361111111111
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	3.63092592592593
PaDEL	2D	maxHdCH2	Maximum atom-type H E-State: =CH2	Electrotopological State Atom Type descriptor	0.45
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.45
PaDEL	2D	maxHother	Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.45
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.026255789377843
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	3.63092592592593
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	0.955200000000001
PaDEL	2D	MDEC.12	Molecular distance edge between all primary and secondary carbons	MDE descriptor	2.00414512959841
PaDEL	2D	MDEC.13	Molecular distance edge between all primary and tertiary carbons	MDE descriptor	0.5
PaDEL	2D	MDEC.22	Molecular distance edge between all secondary carbons	MDE descriptor	7.73231598607472
PaDEL	2D	MDEC.23	Molecular distance edge between all secondary and tertiary carbons	MDE descriptor	3.96540645650019
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type descriptor	2.08333333333333
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.4427374251497
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	6.503912516
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	12.8715812627548
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	17.412725716872
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	23.75978129
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	22.763693806
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	18.263693806
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	1.17361111111111
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.026255789377843
PaDEL	2D	mindCH2	Minimum atom-type E-State: =CH2	Electrotopological State Atom Type descriptor	3.63092592592593
PaDEL	2D	mindsCH	Minimum atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	1.83333333333333
PaDEL	2D	mindssC	Minimum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1.17361111111111
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	1.17361111111111
PaDEL	2D	minHdCH2	Minimum atom-type H E-State: =CH2	Electrotopological State Atom Type descriptor	0.45
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	0.45
PaDEL	2D	minHother	Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	0.45
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.098470050040165
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	1.17361111111111
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.003
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.156
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	0.16
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	0.791
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	3.812
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	0.593
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	2.34
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	2.3296
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	36.533
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	104.152
PaDEL	3D	MOMI.R	Radius of gyration	Moment Of Inertia descriptor	3.7811040562346
PaDEL	3D	MOMI.X	Moment of inertia along X axis	Moment Of Inertia descriptor	415.596014550903
PaDEL	3D	MOMI.XY	X/Y	Moment Of Inertia descriptor	1.28893396202604
PaDEL	3D	MOMI.XZ	X/Z	Moment Of Inertia descriptor	4.19669153753326
PaDEL	3D	MOMI.Y	Moment of inertia along Y axis	Moment Of Inertia descriptor	322.433908016234
PaDEL	3D	MOMI.YZ	Y/Z	Moment Of Inertia descriptor	3.25593991715184
PaDEL	3D	MOMI.Z	Moment of inertia along Z axis	Moment Of Inertia descriptor	99.0294404137178
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	0.699638622754491
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	9
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count descriptor	10
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count descriptor	10
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count descriptor	10
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count descriptor	4
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count descriptor	2
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	0.931372549019608
Pybel	2D	MR	molar refractivity	Molecular property descriptor	36.533
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	0.971959213401311
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.635456950946469
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	104.062600256
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	104.14912
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	9.58925614485081
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	3.55534806148941
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	4.29045944114839
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	5.04342511691925
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	5.79605775076537
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	6.55535689181067
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	7.31121838441963
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	8.07184314960916
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	8.82834762005316
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count descriptor	1
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	16
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain descriptor	1
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System descriptor	8
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	8
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	16
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count descriptor	4
PaDEL	2D	nBondsD2	Total number of double bonds	PaDEL Bond Count descriptor	4
PaDEL	2D	nBondsM	Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).	PaDEL Bond Count descriptor	4
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	12
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	12
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	4
PaDEL	2D	nC	Number of carbon atoms	Atom Count descriptor	8
PaDEL	2D	ndCH2	Count of atom-type E-State: =CH2	Electrotopological State Atom Type descriptor	1
PaDEL	2D	ndsCH	Count of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	6
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	8
PaDEL	2D	nHdCH2	Count of atom-type H E-State: =CH2	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	6
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	8
PaDEL	2D	nHother	Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	7
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.219713705799847
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.790597739815995
PaDEL	2D	nRing	Number of rings	Ring Count descriptor	1
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	1
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	1
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count descriptor	1
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count descriptor	1
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	1
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	1
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	40
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	8
PaDEL	3D	P1e	1st component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.707615238938435
PaDEL	3D	P1i	1st component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.70234412133556
PaDEL	3D	P1m	1st component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.764196765750001
PaDEL	3D	P1p	1st component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.729427170144627
PaDEL	3D	P1s	1st component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.709116881831161
PaDEL	3D	P1u	1st component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.706328774128388
PaDEL	3D	P1v	1st component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.739675465860804
PaDEL	3D	P2e	2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	0.280022462065039
PaDEL	3D	P2i	2nd component shape directional WHIM index / weighted by relative first ionization potential	PaDEL WHIM descriptor	0.284819714830781
PaDEL	3D	P2m	2nd component shape directional WHIM index / weighted by relative mass	PaDEL WHIM descriptor	0.22874717039884
PaDEL	3D	P2p	2nd component shape directional WHIM index / weighted by relative polarizabilities	PaDEL WHIM descriptor	0.260203702230251
PaDEL	3D	P2s	2nd component shape directional WHIM index / weighted by relative I-state	PaDEL WHIM descriptor	0.278562953308415
PaDEL	3D	P2u	2nd component shape directional WHIM index / unweighted	PaDEL WHIM descriptor	0.281193018926764
PaDEL	3D	P2v	2nd component shape directional WHIM index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	0.250912515711334
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.10895825096376
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	42.9867911327404
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	5.563451491697
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.4
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	2.56494935746154
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	2.89037175789616
PaDEL	2D	piPC3	Conventional bond order ID number of order 3	Path Count descriptor	3.36729582998647
PaDEL	2D	piPC4	Conventional bond order ID number of order 4	Path Count descriptor	3.66356164612965
PaDEL	2D	piPC5	Conventional bond order ID number of order 5	Path Count descriptor	4.04305126783455
PaDEL	2D	piPC6	Conventional bond order ID number of order 6	Path Count descriptor	3.36729582998647
PaDEL	2D	piPC7	Conventional bond order ID number of order 7	Path Count descriptor	3.2188758248682
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	75.7711956334214
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	272.648152707915
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	344.863309084809
PaDEL	3D	PNSA.1	Partial negative surface area -- sum of surface area on negative parts of molecule	CPSA descriptor	260.111796220473
PaDEL	3D	PNSA.2	Partial negative surface area * total negative charge on the molecule	CPSA descriptor	-124.530910609566
PaDEL	3D	PNSA.3	Charge weighted partial negative surface area	CPSA descriptor	-15.4606944129481
PaDEL	3D	PPSA.1	Partial positive surface area -- sum of surface area on positive parts of molecule	CPSA descriptor	284.865615560275
PaDEL	3D	PPSA.2	Partial positive surface area * total positive charge on the molecule	CPSA descriptor	136.382028891174
PaDEL	3D	PPSA.3	Charge weighted partial positive surface area	CPSA descriptor	17.0920725387737
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.512605937670075
PaDEL	2D	R_TpiPCTPC	Ratio of total conventional bond order (up to order 10) with total path count (up to order 10)	Path Count descriptor	3.45901639344262
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	1.89935259027583
PaDEL	3D	RDF100e	Radial distribution function - 100 / weighted by relative Sanderson electronegativities	RDF descriptor	4.94065645841247e-324
PaDEL	3D	RDF100i	Radial distribution function - 100 / weighted by relative first ionization potential	RDF descriptor	4.94065645841247e-324
PaDEL	3D	RDF100u	Radial distribution function - 100 / unweighted	RDF descriptor	4.94065645841247e-324
PaDEL	3D	RDF10e	Radial distribution function - 010 / weighted by relative Sanderson electronegativities	RDF descriptor	3.59162319626296
PaDEL	3D	RDF10i	Radial distribution function - 010 / weighted by relative first ionization potential	RDF descriptor	4.59510419785697
PaDEL	3D	RDF10m	Radial distribution function - 010 / weighted by relative mass	RDF descriptor	0.319334134351302
PaDEL	3D	RDF10p	Radial distribution function - 010 / weighted by relative polarizabilities	RDF descriptor	1.51925923849129
PaDEL	3D	RDF10s	Radial distribution function - 010 / weighted by relative I-state	RDF descriptor	1.97850651694493
PaDEL	3D	RDF10u	Radial distribution function - 010 / unweighted	RDF descriptor	3.80501402123386
PaDEL	3D	RDF10v	Radial distribution function - 010 / weighted by relative van der Waals volumes	RDF descriptor	1.03083571132225
PaDEL	3D	RDF15e	Radial distribution function - 015 / weighted by relative Sanderson electronegativities	RDF descriptor	2.90158682159085
PaDEL	3D	RDF15i	Radial distribution function - 015 / weighted by relative first ionization potential	RDF descriptor	2.9015889938805
PaDEL	3D	RDF15m	Radial distribution function - 015 / weighted by relative mass	RDF descriptor	2.90158330539885
PaDEL	3D	RDF15p	Radial distribution function - 015 / weighted by relative polarizabilities	RDF descriptor	2.9015839607176
PaDEL	3D	RDF15s	Radial distribution function - 015 / weighted by relative I-state	RDF descriptor	2.49442239897672
PaDEL	3D	RDF15u	Radial distribution function - 015 / unweighted	RDF descriptor	2.9015872405411
PaDEL	3D	RDF15v	Radial distribution function - 015 / weighted by relative van der Waals volumes	RDF descriptor	2.90158360536566
PaDEL	3D	RDF20e	Radial distribution function - 020 / weighted by relative Sanderson electronegativities	RDF descriptor	1.91268378556602
PaDEL	3D	RDF20i	Radial distribution function - 020 / weighted by relative first ionization potential	RDF descriptor	2.48452342719928
PaDEL	3D	RDF20m	Radial distribution function - 020 / weighted by relative mass	RDF descriptor	0.16156995933164
PaDEL	3D	RDF20p	Radial distribution function - 020 / weighted by relative polarizabilities	RDF descriptor	0.783497620921086
PaDEL	3D	RDF20s	Radial distribution function - 020 / weighted by relative I-state	RDF descriptor	1.000013706679
PaDEL	3D	RDF20u	Radial distribution function - 020 / unweighted	RDF descriptor	2.0329167069594
PaDEL	3D	RDF20v	Radial distribution function - 020 / weighted by relative van der Waals volumes	RDF descriptor	0.527523050690647
PaDEL	3D	RDF25e	Radial distribution function - 025 / weighted by relative Sanderson electronegativities	RDF descriptor	10.2671006632768
PaDEL	3D	RDF25i	Radial distribution function - 025 / weighted by relative first ionization potential	RDF descriptor	13.1184693006565
PaDEL	3D	RDF25m	Radial distribution function - 025 / weighted by relative mass	RDF descriptor	5.80374893389825
PaDEL	3D	RDF25p	Radial distribution function - 025 / weighted by relative polarizabilities	RDF descriptor	6.58115511242891
PaDEL	3D	RDF25s	Radial distribution function - 025 / weighted by relative I-state	RDF descriptor	6.5659730164846
PaDEL	3D	RDF25u	Radial distribution function - 025 / unweighted	RDF descriptor	10.8151868216142
PaDEL	3D	RDF25v	Radial distribution function - 025 / weighted by relative van der Waals volumes	RDF descriptor	6.1446322604062
PaDEL	3D	RDF30e	Radial distribution function - 030 / weighted by relative Sanderson electronegativities	RDF descriptor	1.6233253519293
PaDEL	3D	RDF30i	Radial distribution function - 030 / weighted by relative first ionization potential	RDF descriptor	1.96994960895507
PaDEL	3D	RDF30m	Radial distribution function - 030 / weighted by relative mass	RDF descriptor	1.02359899055291
PaDEL	3D	RDF30p	Radial distribution function - 030 / weighted by relative polarizabilities	RDF descriptor	1.14921337685537
PaDEL	3D	RDF30s	Radial distribution function - 030 / weighted by relative I-state	RDF descriptor	1.56488622681448
PaDEL	3D	RDF30u	Radial distribution function - 030 / unweighted	RDF descriptor	1.6906415587024
PaDEL	3D	RDF30v	Radial distribution function - 030 / weighted by relative van der Waals volumes	RDF descriptor	1.08490408886916
PaDEL	3D	RDF35e	Radial distribution function - 035 / weighted by relative Sanderson electronegativities	RDF descriptor	4.60995839024871
PaDEL	3D	RDF35i	Radial distribution function - 035 / weighted by relative first ionization potential	RDF descriptor	5.89142218114905
PaDEL	3D	RDF35m	Radial distribution function - 035 / weighted by relative mass	RDF descriptor	0.44031805924759
PaDEL	3D	RDF35p	Radial distribution function - 035 / weighted by relative polarizabilities	RDF descriptor	1.9676722492731
PaDEL	3D	RDF35s	Radial distribution function - 035 / weighted by relative I-state	RDF descriptor	2.15060501571526
PaDEL	3D	RDF35u	Radial distribution function - 035 / unweighted	RDF descriptor	4.88235236272973
PaDEL	3D	RDF35v	Radial distribution function - 035 / weighted by relative van der Waals volumes	RDF descriptor	1.34574349872517
PaDEL	3D	RDF40e	Radial distribution function - 040 / weighted by relative Sanderson electronegativities	RDF descriptor	3.46078374447256
PaDEL	3D	RDF40i	Radial distribution function - 040 / weighted by relative first ionization potential	RDF descriptor	4.43288890217642
PaDEL	3D	RDF40m	Radial distribution function - 040 / weighted by relative mass	RDF descriptor	0.311541691923096
PaDEL	3D	RDF40p	Radial distribution function - 040 / weighted by relative polarizabilities	RDF descriptor	1.46266163135467
PaDEL	3D	RDF40s	Radial distribution function - 040 / weighted by relative I-state	RDF descriptor	1.87754337774406
PaDEL	3D	RDF40u	Radial distribution function - 040 / unweighted	RDF descriptor	3.66725265351405
PaDEL	3D	RDF40v	Radial distribution function - 040 / weighted by relative van der Waals volumes	RDF descriptor	0.993589065298683
PaDEL	3D	RDF45e	Radial distribution function - 045 / weighted by relative Sanderson electronegativities	RDF descriptor	3.16673029997421
PaDEL	3D	RDF45i	Radial distribution function - 045 / weighted by relative first ionization potential	RDF descriptor	4.26649357890895
PaDEL	3D	RDF45m	Radial distribution function - 045 / weighted by relative mass	RDF descriptor	0.491398559444027
PaDEL	3D	RDF45p	Radial distribution function - 045 / weighted by relative polarizabilities	RDF descriptor	1.31052691041465
PaDEL	3D	RDF45s	Radial distribution function - 045 / weighted by relative I-state	RDF descriptor	1.62517577407505
PaDEL	3D	RDF45u	Radial distribution function - 045 / unweighted	RDF descriptor	3.389618943757
PaDEL	3D	RDF45v	Radial distribution function - 045 / weighted by relative van der Waals volumes	RDF descriptor	0.954479706817715
PaDEL	3D	RDF50e	Radial distribution function - 050 / weighted by relative Sanderson electronegativities	RDF descriptor	3.19846801304403
PaDEL	3D	RDF50i	Radial distribution function - 050 / weighted by relative first ionization potential	RDF descriptor	4.5653037260319
PaDEL	3D	RDF50m	Radial distribution function - 050 / weighted by relative mass	RDF descriptor	0.426929321073434
PaDEL	3D	RDF50p	Radial distribution function - 050 / weighted by relative polarizabilities	RDF descriptor	1.14365079584874
PaDEL	3D	RDF50s	Radial distribution function - 050 / weighted by relative I-state	RDF descriptor	1.6086729855846
PaDEL	3D	RDF50u	Radial distribution function - 050 / unweighted	RDF descriptor	3.46881465032597
PaDEL	3D	RDF50v	Radial distribution function - 050 / weighted by relative van der Waals volumes	RDF descriptor	0.810046262154405
PaDEL	3D	RDF55e	Radial distribution function - 055 / weighted by relative Sanderson electronegativities	RDF descriptor	1.74157036715442
PaDEL	3D	RDF55i	Radial distribution function - 055 / weighted by relative first ionization potential	RDF descriptor	2.53996069968998
PaDEL	3D	RDF55m	Radial distribution function - 055 / weighted by relative mass	RDF descriptor	0.08419060885502
PaDEL	3D	RDF55p	Radial distribution function - 055 / weighted by relative polarizabilities	RDF descriptor	0.523788356090322
PaDEL	3D	RDF55s	Radial distribution function - 055 / weighted by relative I-state	RDF descriptor	0.649958557834442
PaDEL	3D	RDF55u	Radial distribution function - 055 / unweighted	RDF descriptor	1.89994779481197
PaDEL	3D	RDF55v	Radial distribution function - 055 / weighted by relative van der Waals volumes	RDF descriptor	0.321353073861584
PaDEL	3D	RDF60e	Radial distribution function - 060 / weighted by relative Sanderson electronegativities	RDF descriptor	1.15703840209886
PaDEL	3D	RDF60i	Radial distribution function - 060 / weighted by relative first ionization potential	RDF descriptor	1.86713068861019
PaDEL	3D	RDF60m	Radial distribution function - 060 / weighted by relative mass	RDF descriptor	0.015212735818641
PaDEL	3D	RDF60p	Radial distribution function - 060 / weighted by relative polarizabilities	RDF descriptor	0.225306237470765
PaDEL	3D	RDF60s	Radial distribution function - 060 / weighted by relative I-state	RDF descriptor	0.323028826362332
PaDEL	3D	RDF60u	Radial distribution function - 060 / unweighted	RDF descriptor	1.29389638550367
PaDEL	3D	RDF60v	Radial distribution function - 060 / weighted by relative van der Waals volumes	RDF descriptor	0.110636028797394
PaDEL	3D	RDF65e	Radial distribution function - 065 / weighted by relative Sanderson electronegativities	RDF descriptor	0.031046404997955
PaDEL	3D	RDF65i	Radial distribution function - 065 / weighted by relative first ionization potential	RDF descriptor	0.050606454465677
PaDEL	3D	RDF65m	Radial distribution function - 065 / weighted by relative mass	RDF descriptor	0.000293442898962
PaDEL	3D	RDF65p	Radial distribution function - 065 / weighted by relative polarizabilities	RDF descriptor	0.005699799301519
PaDEL	3D	RDF65s	Radial distribution function - 065 / weighted by relative I-state	RDF descriptor	0.008285428567103
PaDEL	3D	RDF65u	Radial distribution function - 065 / unweighted	RDF descriptor	0.034807836356539
PaDEL	3D	RDF65v	Radial distribution function - 065 / weighted by relative van der Waals volumes	RDF descriptor	0.002678760650522
PaDEL	3D	RDF70e	Radial distribution function - 070 / weighted by relative Sanderson electronegativities	RDF descriptor	0.00058948780521
PaDEL	3D	RDF70i	Radial distribution function - 070 / weighted by relative first ionization potential	RDF descriptor	0.000964904528179
PaDEL	3D	RDF70m	Radial distribution function - 070 / weighted by relative mass	RDF descriptor	4.65981448361335e-06
PaDEL	3D	RDF70p	Radial distribution function - 070 / weighted by relative polarizabilities	RDF descriptor	0.000105476331928
PaDEL	3D	RDF70s	Radial distribution function - 070 / weighted by relative I-state	RDF descriptor	0.000152436290363
PaDEL	3D	RDF70u	Radial distribution function - 070 / unweighted	RDF descriptor	0.00066161584359
PaDEL	3D	RDF70v	Radial distribution function - 070 / weighted by relative van der Waals volumes	RDF descriptor	4.85588596551025e-05
PaDEL	3D	RDF75e	Radial distribution function - 075 / weighted by relative Sanderson electronegativities	RDF descriptor	0.004895779322183
PaDEL	3D	RDF75i	Radial distribution function - 075 / weighted by relative first ionization potential	RDF descriptor	0.008013668128818
PaDEL	3D	RDF75m	Radial distribution function - 075 / weighted by relative mass	RDF descriptor	3.87004161790274e-05
PaDEL	3D	RDF75p	Radial distribution function - 075 / weighted by relative polarizabilities	RDF descriptor	0.000875995805624
PaDEL	3D	RDF75s	Radial distribution function - 075 / weighted by relative I-state	RDF descriptor	0.001266004880363
PaDEL	3D	RDF75u	Radial distribution function - 075 / unweighted	RDF descriptor	0.005494812848798
PaDEL	3D	RDF75v	Radial distribution function - 075 / weighted by relative van der Waals volumes	RDF descriptor	0.000403288174763
PaDEL	3D	RDF80e	Radial distribution function - 080 / weighted by relative Sanderson electronegativities	RDF descriptor	8.41899930643841e-24
PaDEL	3D	RDF80i	Radial distribution function - 080 / weighted by relative first ionization potential	RDF descriptor	1.37806592124881e-23
PaDEL	3D	RDF80m	Radial distribution function - 080 / weighted by relative mass	RDF descriptor	6.65509524691627e-26
PaDEL	3D	RDF80p	Radial distribution function - 080 / weighted by relative polarizabilities	RDF descriptor	1.50640124782143e-24
PaDEL	3D	RDF80s	Radial distribution function - 080 / weighted by relative I-state	RDF descriptor	2.17707815412166e-24
PaDEL	3D	RDF80u	Radial distribution function - 080 / unweighted	RDF descriptor	9.44912393281972e-24
PaDEL	3D	RDF80v	Radial distribution function - 080 / weighted by relative van der Waals volumes	RDF descriptor	6.93512235782736e-25
PaDEL	3D	RDF85e	Radial distribution function - 085 / weighted by relative Sanderson electronegativities	RDF descriptor	2.79238321381765e-66
PaDEL	3D	RDF85i	Radial distribution function - 085 / weighted by relative first ionization potential	RDF descriptor	4.57071916265218e-66
PaDEL	3D	RDF85m	Radial distribution function - 085 / weighted by relative mass	RDF descriptor	2.20733790055487e-68
PaDEL	3D	RDF85p	Radial distribution function - 085 / weighted by relative polarizabilities	RDF descriptor	4.9963771281863e-67
PaDEL	3D	RDF85s	Radial distribution function - 085 / weighted by relative I-state	RDF descriptor	7.22085401300529e-67
PaDEL	3D	RDF85u	Radial distribution function - 085 / unweighted	RDF descriptor	3.13405122092243e-66
PaDEL	3D	RDF85v	Radial distribution function - 085 / weighted by relative van der Waals volumes	RDF descriptor	2.30021627902486e-67
PaDEL	3D	RDF90e	Radial distribution function - 090 / weighted by relative Sanderson electronegativities	RDF descriptor	1.78634553309929e-130
PaDEL	3D	RDF90i	Radial distribution function - 090 / weighted by relative first ionization potential	RDF descriptor	2.92398397141642e-130
PaDEL	3D	RDF90m	Radial distribution function - 090 / weighted by relative mass	RDF descriptor	1.41207989619238e-132
PaDEL	3D	RDF90p	Radial distribution function - 090 / weighted by relative polarizabilities	RDF descriptor	3.19628621188163e-131
PaDEL	3D	RDF90s	Radial distribution function - 090 / weighted by relative I-state	RDF descriptor	4.61933027224409e-131
PaDEL	3D	RDF90u	Radial distribution function - 090 / unweighted	RDF descriptor	2.00491765288372e-130
PaDEL	3D	RDF90v	Radial distribution function - 090 / weighted by relative van der Waals volumes	RDF descriptor	1.47149612376472e-131
PaDEL	3D	RDF95e	Radial distribution function - 095 / weighted by relative Sanderson electronegativities	RDF descriptor	2.20410268126229e-216
PaDEL	3D	RDF95i	Radial distribution function - 095 / weighted by relative first ionization potential	RDF descriptor	3.60779076161446e-216
PaDEL	3D	RDF95m	Radial distribution function - 095 / weighted by relative mass	RDF descriptor	1.74231078348782e-218
PaDEL	3D	RDF95p	Radial distribution function - 095 / weighted by relative polarizabilities	RDF descriptor	3.94377396710428e-217
PaDEL	3D	RDF95s	Radial distribution function - 095 / weighted by relative I-state	RDF descriptor	5.69961300881386e-217
PaDEL	3D	RDF95u	Radial distribution function - 095 / unweighted	RDF descriptor	2.4737903684088e-216
PaDEL	3D	RDF95v	Radial distribution function - 095 / weighted by relative van der Waals volumes	RDF descriptor	1.81562216926181e-217
PaDEL	3D	RHSA	THSA / total molecular surface area	CPSA descriptor	1
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	1
PaDEL	3D	RNCG	Relative negative charge -- most negative charge / total negative charge	CPSA descriptor	0.204979273440461
PaDEL	3D	RNCS	Relative negative charge surface area -- most negative surface area * RNCG	CPSA descriptor	5.19573531182058
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.125
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.125
PaDEL	3D	RPCG	Relative positive charge -- most positive charge / total positive charge	CPSA descriptor	0.130218973391088
PaDEL	3D	RPCS	Relative positive charge surface area -- most positive surface area * RPCG	CPSA descriptor	4.13670015579775
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	15.04
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	9
PaDEL	2D	SC.3	Simple cluster, order 3	ChiCluster descriptor	0.204124145231932
PaDEL	2D	SCH.6	Simple chain, order 6	ChiChain descriptor	0.102062072615966
PaDEL	2D	SCH.7	Simple chain, order 7	ChiChain descriptor	0.0721687836487032
PaDEL	2D	SdCH2	Sum of atom-type E-State: =CH2	Electrotopological State Atom Type descriptor	3.63092592592593
PaDEL	2D	SdsCH	Sum of atom-type E-State: =CH-	Electrotopological State Atom Type descriptor	11.8621296296296
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	1.17361111111111
PaDEL	2D	SHdCH2	Sum of atom-type H E-State: =CH2	Electrotopological State Atom Type descriptor	0.45
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type descriptor	2.7
PaDEL	2D	SHother	Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH	Electrotopological State Atom Type descriptor	3.15
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	119.083798802395
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.25
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.382659765557392
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.570159765557392
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.78125
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.875
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.78125
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	5.563451491697
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	36.9107710259065
RDKit	2D	SlogP_VSA8	MOE logP VSA Descriptor 8	MOE-type descriptor	6.07602010683388
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-1.77635683940025e-15
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-1.77635683940025e-15
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-1.77635683940025e-15
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-1.77635683940025e-15
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-0.194444444444448
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-1.77635683940025e-15
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-1.77635683940025e-15
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	6.07602010683388
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	42.4742225176035
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	11.1942179640719
PaDEL	2D	SP.0	Simple path, order 0	PaDEL ChiPath descriptor	5.81999095630891
PaDEL	2D	SP.1	Simple path, order 1	PaDEL ChiPath descriptor	3.93185165257814
PaDEL	2D	SP.2	Simple path, order 2	PaDEL ChiPath descriptor	2.91228413521775
PaDEL	2D	SP.3	Simple path, order 3	PaDEL ChiPath descriptor	2.30209514058122
PaDEL	2D	SP.4	Simple path, order 4	PaDEL ChiPath descriptor	1.59538795684235
PaDEL	2D	SP.5	Simple path, order 5	PaDEL ChiPath descriptor	1.10517171552254
PaDEL	2D	SP.6	Simple path, order 6	PaDEL ChiPath descriptor	0.348461712529338
PaDEL	2D	SP.7	Simple path, order 7	PaDEL ChiPath descriptor	0.144337567297406
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	29.8995195222572
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	32.8545798185953
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	62.6226703591299
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	29.802297300035
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	25.0878468907439
PaDEL	2D	SPC.4	Simple path cluster, order 4	ChiPathCluster descriptor	0.492799279826744
PaDEL	2D	SPC.5	Simple path cluster, order 5	ChiPathCluster descriptor	0.59486135244271
PaDEL	2D	SPC.6	Simple path cluster, order 6	ChiPathCluster descriptor	0.492799279826744
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	24.5391798786505
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	44.1050379508026
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	18.6012854591973
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	18.6012854591973
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix descriptor	18.6012854591973
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	18.6012854591973
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	22.030420821384
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	18.6012854591973
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	18.6012854591973
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	14.9019607843137
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.015387833022086
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	4.10682247732442
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	7.82783379489124
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.13598086134298
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.13598086134298
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.13598086134298
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	3.13598086134298
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	3.72528716250437
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	3.13598086134298
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.13598086134298
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	16.4272899092977
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	31.3113351795649
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	12.3990670441707
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	12.3990670441707
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix descriptor	12.3990670441707
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	12.3990670441707
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	14.5717407921131
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	12.3990670441707
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	12.3990670441707
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.81990133055978
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.84643015970264
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	3.75657732248505
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.77647057271826
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.73993025519893
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	3.76798218770255
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	3.25479142452306
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	3.31023919225794
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	3.12391778086803
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	3.16459177285619
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	3.28718962145161
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	3.14716873893583
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.79848862020856
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.8632784789217
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	2.64911456998967
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.69489308249315
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.67488488597434
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	2.67520341493013
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	2.59902689590815
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	2.67258816635615
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	2.42680146652138
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	2.47995764366517
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	2.49632035709412
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	2.45713221976545
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.67579394292869
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.86409121671519
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	1.15227987335017
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.32654346134859
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.40326751646861
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	1.25299135475842
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.50933315586254
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.71433040459852
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.926938201814451
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.12281594769493
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.16358842068002
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.04035853825661
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.38152291988829
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.60400545609488
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.722184248058946
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.949615600751733
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.99900011011927
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	0.854707735005732
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.955137845950299
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	0.280822333751537
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.523256353334574
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.545111517833048
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	0.423602117209488
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.83066652310814
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.80644349648116
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	1.94463222681083
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.89514191480562
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.93327043843059
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	1.91399959992912
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	1.27729105302553
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	1.22670886306199
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	1.51168939203905
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	1.41135871449386
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	1.3177469767986
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	1.44995201063952
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.82469485580968
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.7659657083862
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	1.10229525804552
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.98281882893571
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.982868547429784
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigen values descriptor	1.02872476311344
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.628864346755222
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.561837640064535
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	0.938643853815263
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.806596547517923
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.772248912394042
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	0.857532415592394
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.245501848652256
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.427084070502836
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	0.417746742737653
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.163743519788957
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.0860602013239302
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	0.265825409618757
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.404709933343828
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.603646470790154
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	0.305911372721212
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.0363357102344032
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.024395240775424
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	0.145009386287428
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	0.524737848491486
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	0.742817662381496
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	0.230255457038856
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	0.0527915194767403
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	0.118507150781581
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	0.0617054081330047
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	1.16595819040698
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	0.083923070518691
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	0.48
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	8.29829063435928
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	2.83321334405622
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	3.97029191355212
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	5.34233425196481
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	6.80350525760834
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	15.551347414421
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type descriptor	16.6666666666667
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	10.1673112151435
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type descriptor	16.6666666666667
PaDEL	3D	TDB1e	3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	9.1310507457953
PaDEL	3D	TDB1i	3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation 3D descriptor	171.700187678474
PaDEL	3D	TDB1m	3D topological distance based autocorrelation - lag 1 / weighted by mass	Auto correlation 3D descriptor	107.31300534427
PaDEL	3D	TDB1p	3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation 3D descriptor	2.55221991004728
PaDEL	3D	TDB1r	3D topological distance based autocorrelation - lag 1 / weighted by covalent radius	Auto correlation 3D descriptor	0.523130778970453
PaDEL	3D	TDB1s	3D topological distance based autocorrelation - lag 1 / weighted by I-state	Auto correlation 3D descriptor	4.00669547912834
PaDEL	3D	TDB1u	3D topological distance based autocorrelation - lag 1 / unweighted	Auto correlation 3D descriptor	1.24138994913382
PaDEL	3D	TDB1v	3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation 3D descriptor	358.0497907586
PaDEL	3D	TDB2e	3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	16.3212393391873
PaDEL	3D	TDB2i	3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation 3D descriptor	321.864558811979
PaDEL	3D	TDB2m	3D topological distance based autocorrelation - lag 2 / weighted by mass	Auto correlation 3D descriptor	147.07848494498
PaDEL	3D	TDB2p	3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation 3D descriptor	3.97723009507009
PaDEL	3D	TDB2r	3D topological distance based autocorrelation - lag 2 / weighted by covalent radius	Auto correlation 3D descriptor	0.822448602964034
PaDEL	3D	TDB2s	3D topological distance based autocorrelation - lag 2 / weighted by I-state	Auto correlation 3D descriptor	6.20349841924465
PaDEL	3D	TDB2u	3D topological distance based autocorrelation - lag 2 / unweighted	Auto correlation 3D descriptor	2.24310533357512
PaDEL	3D	TDB2v	3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation 3D descriptor	533.097973242008
PaDEL	3D	TDB3e	3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	22.1302140188438
PaDEL	3D	TDB3i	3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation 3D descriptor	469.895039337205
PaDEL	3D	TDB3m	3D topological distance based autocorrelation - lag 3 / weighted by mass	Auto correlation 3D descriptor	134.415029302087
PaDEL	3D	TDB3p	3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation 3D descriptor	4.39350559155376
PaDEL	3D	TDB3r	3D topological distance based autocorrelation - lag 3 / weighted by covalent radius	Auto correlation 3D descriptor	0.92037566192025
PaDEL	3D	TDB3s	3D topological distance based autocorrelation - lag 3 / weighted by I-state	Auto correlation 3D descriptor	7.46032492055015
PaDEL	3D	TDB3u	3D topological distance based autocorrelation - lag 3 / unweighted	Auto correlation 3D descriptor	3.09265698362693
PaDEL	3D	TDB3v	3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation 3D descriptor	550.854138754998
PaDEL	3D	TDB4e	3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	28.465737466371
PaDEL	3D	TDB4i	3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation 3D descriptor	631.86288843738
PaDEL	3D	TDB4m	3D topological distance based autocorrelation - lag 4 / weighted by mass	Auto correlation 3D descriptor	112.251685007439
PaDEL	3D	TDB4p	3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation 3D descriptor	4.76733608659101
PaDEL	3D	TDB4r	3D topological distance based autocorrelation - lag 4 / weighted by covalent radius	Auto correlation 3D descriptor	1.0121884602647
PaDEL	3D	TDB4s	3D topological distance based autocorrelation - lag 4 / weighted by I-state	Auto correlation 3D descriptor	9.19113822439102
PaDEL	3D	TDB4u	3D topological distance based autocorrelation - lag 4 / unweighted	Auto correlation 3D descriptor	4.02062301322735
PaDEL	3D	TDB4v	3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation 3D descriptor	553.48831657211
PaDEL	3D	TDB5e	3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	33.7267954339503
PaDEL	3D	TDB5i	3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation 3D descriptor	799.254991148008
PaDEL	3D	TDB5m	3D topological distance based autocorrelation - lag 5 / weighted by mass	Auto correlation 3D descriptor	75.4873451168425
PaDEL	3D	TDB5p	3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation 3D descriptor	4.49676072509205
PaDEL	3D	TDB5r	3D topological distance based autocorrelation - lag 5 / weighted by covalent radius	Auto correlation 3D descriptor	0.971212429225866
PaDEL	3D	TDB5s	3D topological distance based autocorrelation - lag 5 / weighted by I-state	Auto correlation 3D descriptor	9.4381645880899
PaDEL	3D	TDB5u	3D topological distance based autocorrelation - lag 5 / unweighted	Auto correlation 3D descriptor	4.83771740935826
PaDEL	3D	TDB5v	3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation 3D descriptor	473.859851991393
PaDEL	3D	TDB6e	3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	40.3180716566236
PaDEL	3D	TDB6i	3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation 3D descriptor	1015.96152354726
PaDEL	3D	TDB6m	3D topological distance based autocorrelation - lag 6 / weighted by mass	Auto correlation 3D descriptor	30.2682872741878
PaDEL	3D	TDB6p	3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation 3D descriptor	4.07606428096511
PaDEL	3D	TDB6r	3D topological distance based autocorrelation - lag 6 / weighted by covalent radius	Auto correlation 3D descriptor	0.902694142189937
PaDEL	3D	TDB6s	3D topological distance based autocorrelation - lag 6 / weighted by I-state	Auto correlation 3D descriptor	8.84028330442987
PaDEL	3D	TDB6u	3D topological distance based autocorrelation - lag 6 / unweighted	Auto correlation 3D descriptor	5.87089537991562
PaDEL	3D	TDB6v	3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation 3D descriptor	365.79282811089
PaDEL	3D	TDB7e	3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation 3D descriptor	44.9673032585231
PaDEL	3D	TDB7i	3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation 3D descriptor	1237.67101177121
PaDEL	3D	TDB7m	3D topological distance based autocorrelation - lag 7 / weighted by mass	Auto correlation 3D descriptor	6.80061067798652
PaDEL	3D	TDB7p	3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation 3D descriptor	2.97583544765558
PaDEL	3D	TDB7r	3D topological distance based autocorrelation - lag 7 / weighted by covalent radius	Auto correlation 3D descriptor	0.685372706272262
PaDEL	3D	TDB7s	3D topological distance based autocorrelation - lag 7 / weighted by I-state	Auto correlation 3D descriptor	6.69309283469006
PaDEL	3D	TDB7u	3D topological distance based autocorrelation - lag 7 / unweighted	Auto correlation 3D descriptor	6.69309283469006
PaDEL	3D	TDB7v	3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation 3D descriptor	208.046387125996
PaDEL	3D	Te	T total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	6.18517934075088
PaDEL	3D	THSA	Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2	CPSA descriptor	544.977411780748
PaDEL	3D	Ti	T total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	6.50832055125163
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	16
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	24.4902249956731
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	36.4902249956731
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content descriptor	50
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content descriptor	56
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content descriptor	50
PaDEL	3D	Tm	T total size index / weighted by relative mass	PaDEL WHIM descriptor	4.03900204230989
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	5
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	5.13230957479086
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	61
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	5.35658627467201
PaDEL	3D	Ts	T total size index / weighted by relative I-state	PaDEL WHIM descriptor	6.19420289097293
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	8.55660619377307
PaDEL	3D	Tu	T total size index / unweighted	PaDEL WHIM descriptor	6.26102978746094
PaDEL	3D	Tv	T total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	4.7527612262488
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	75.0413125610658
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	113.122042203734
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	4
PaDEL	2D	VC.3	Valence cluster, order 3	ChiCluster descriptor	0.0962250448649376
PaDEL	2D	VCH.6	Valence chain, order 6	ChiChain descriptor	0.0320750149549792
PaDEL	2D	VCH.7	Valence chain, order 7	ChiChain descriptor	0.0185185185185185
PaDEL	3D	Ve	V total size index / weighted by relative Sanderson electronegativities	PaDEL WHIM descriptor	14.8123380347851
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.0775576145749916
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.106803074133185
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.099508531843152
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.099508531843152
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.099508531843152
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.099508531843152
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.11476309061745
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.099508531843152
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.099508531843152
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.00969470182187394
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.0133503842666481
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.012438566480394
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.012438566480394
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.012438566480394
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.012438566480394
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.0143453863271812
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.012438566480394
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.012438566480394
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	-2.04538736395775
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	-1.78941485508137
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-1.84600951306105
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-1.84600951306105
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-1.84600951306105
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-1.84600951306105
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-1.73190828567452
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-1.84600951306105
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-1.84600951306105
PaDEL	3D	Vi	V total size index / weighted by relative first ionization potential	PaDEL WHIM descriptor	16.2263456306681
PaDEL	3D	Vm	V total size index / weighted by relative mass	PaDEL WHIM descriptor	7.08630644475929
PaDEL	3D	Vp	V total size index / weighted by relative polarizabilities	PaDEL WHIM descriptor	10.6681013894469
PaDEL	2D	VP.0	Valence path, order 0	PaDEL ChiPath descriptor	4.6712083963243
PaDEL	2D	VP.1	Valence path, order 1	PaDEL ChiPath descriptor	2.60760702758163
PaDEL	2D	VP.2	Valence path, order 2	PaDEL ChiPath descriptor	1.61480774775489
PaDEL	2D	VP.3	Valence path, order 3	PaDEL ChiPath descriptor	1.03527475180736
PaDEL	2D	VP.4	Valence path, order 4	PaDEL ChiPath descriptor	0.589121682286802
PaDEL	2D	VP.5	Valence path, order 5	PaDEL ChiPath descriptor	0.335167539771672
PaDEL	2D	VP.6	Valence path, order 6	PaDEL ChiPath descriptor	0.0823979581996885
PaDEL	2D	VP.7	Valence path, order 7	PaDEL ChiPath descriptor	0.0261891400439462
PaDEL	2D	VPC.4	Valence path cluster, order 4	ChiPathCluster descriptor	0.179152492855088
PaDEL	2D	VPC.5	Valence path cluster, order 5	ChiPathCluster descriptor	0.174792464996776
PaDEL	2D	VPC.6	Valence path cluster, order 6	ChiPathCluster descriptor	0.119434995236726
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	52.8544757775703
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	44.7974106663057
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	108.414007902436
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	108.414007902436
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	108.414007902436
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	108.414007902436
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	83.4912981148745
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	108.414007902436
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	108.414007902436
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	6.60680947219628
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	5.59967633328821
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	13.5517509878045
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	13.5517509878045
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	13.5517509878045
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	13.5517509878045
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	10.4364122643593
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	13.5517509878045
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	13.5517509878045
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	3.17403391763817
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	3.04172027209879
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	3.74876584387923
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	3.74876584387923
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	3.74876584387923
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	3.74876584387923
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	3.53979392978641
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	3.74876584387923
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	3.74876584387923
PaDEL	3D	Vs	V total size index / weighted by relative I-state	PaDEL WHIM descriptor	14.8184642533967
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	1.17361111111111
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	10.0287962962963
RDKit	2D	VSA_EState7	VSA EState Descriptor 7	MOE-type descriptor	1.83333333333333
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	3.63092592592593
PaDEL	3D	Vu	V total size index / unweighted	PaDEL WHIM descriptor	15.1381494229909
PaDEL	3D	Vv	V total size index / weighted by relative van der Waals volumes	PaDEL WHIM descriptor	9.34323233713933
PaDEL	3D	WNSA.1	PNSA-1 * total molecular surface area /1000	CPSA descriptor	141.755053477874
PaDEL	3D	WNSA.2	PNSA-2 * total molecular surface area / 1000	CPSA descriptor	-67.8665333507008
PaDEL	3D	WNSA.3	PNSA-3 * total molecular surface area / 1000	CPSA descriptor	-8.42572922550151
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	64
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers descriptor	7
PaDEL	3D	WPSA.1	PPSA-1 * total molecular surface area / 1000	CPSA descriptor	155.245325873368
PaDEL	3D	WPSA.2	PPSA-2 * total molecular surface area /1000	CPSA descriptor	74.3251251185189
PaDEL	3D	WPSA.3	PPSA-3 * total molecular surface area / 1000	CPSA descriptor	9.31479345414966
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	15.692665461309
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	1.96158318266363
PaDEL	2D	XLogP	XLogP	XLogP descriptor	2.937
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	34
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	28
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	26.1030062402644
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	23.4338343733774
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	17
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	17.5
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	22

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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.

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