NEUROTOXKB | Neurotoxicants Knowledgebase

Tool	Type	Descriptor	Description	Descriptor class	Result
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.79997008
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	162.147724245921
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	114.164610581905
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	24.5137461581336
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	290.661060302316
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.91178383333334
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	150.179001426679
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	93.759122375
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	1.66534730833333
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	3.65625
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	248.652657494061
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.84951953488372
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	158.934728246986
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	80.415704255814
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	1.40358353950679
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	3.90213178294574
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	202.982569913333
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.87411501754386
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	159.636730680609
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	74.2020645438598
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	1.26725271965242
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	3.79239766081871
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	188.104731581727
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	8.35621851612904
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	167.488332764864
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	61.7963620161291
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	1.06239344608703
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	6.53091397849463
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	153.563173679471
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.90398540350877
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	177.816097120673
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	21.2890854035087
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.780464379220773
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	3.33918128654971
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	95.3762002092975
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.46056266666667
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	175.552734453916
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	19.8784975555556
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.672896717656852
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	3
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	77.3403478274287
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	9.471168
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	185.18427669615
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	16.126992
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.534767986
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	7
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	82.0136306254668
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.022074845442141
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.31646272
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	3.66309214442204
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	46.1504342767239
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	20.6074748823212
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	NA
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	94.3376307037036
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.016280053251742
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.001349506666667
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-0.637294154485401
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-2.28808556694185
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.328257821874485
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-10.5496024105004
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.008224758322856
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.048020941395349
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	0.191454786506818
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	10.1963161410112
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.633101110241159
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	3.51578587715058
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	-0.00848816827856
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.000251935438597
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.456791055685313
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	8.39030001751798
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.671895825272792
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	3.27179741614193
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.005787505974327
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.030693476129032
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.163522573830367
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-11.4416983814996
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	0.769873551440295
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-17.0495702718067
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.00268473784969
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.038123699649123
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.667803028047595
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-11.0822540001382
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	1.17428453507357
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	5.82437263380371
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.00274022373486
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.007706388148148
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.320562100473075
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	16.9061649211658
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	1.29655965686246
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	26.6927530844863
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	-0.005805776634498
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.131882239999999
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	1.03862878778429
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	-56.116764300617
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	1.53807429911881
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	-5.89425623321923
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGP descriptor	NA
PaDEL	2D	ALogp2	Square of AlogP	ALOGP descriptor	NA
PaDEL	2D	AMR	Molar refractivity	ALOGP descriptor	NA
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight descriptor	8.24266945968
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol descriptor	49.620723
PaDEL	2D	ASP.0	Average simple path, order 0	PaDEL ChiPath descriptor	0.718605566593933
PaDEL	2D	ASP.1	Average simple path, order 1	PaDEL ChiPath descriptor	0.466439583244123
PaDEL	2D	ASP.2	Average simple path, order 2	PaDEL ChiPath descriptor	0.279944284509249
PaDEL	2D	ASP.3	Average simple path, order 3	PaDEL ChiPath descriptor	0.184277833080186
PaDEL	2D	ASP.4	Average simple path, order 4	PaDEL ChiPath descriptor	0.139367751192344
PaDEL	2D	ASP.5	Average simple path, order 5	PaDEL ChiPath descriptor	0.068985819931782
PaDEL	2D	ASP.6	Average simple path, order 6	PaDEL ChiPath descriptor	0.05838577619831
PaDEL	2D	ASP.7	Average simple path, order 7	PaDEL ChiPath descriptor	0.034020690871989
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.118653837548282
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	25
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	194.999252
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	4053.69310614802
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	2854.11526454763
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	612.843653953339
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	7266.52650755789
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	189.882812
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	3604.2960342403
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	2250.218937
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	39.9683354
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	87.75
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	5967.66377985747
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	337.52934
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	6834.19331462039
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	3457.875283
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	60.354092198792
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	167.791666666667
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	8728.2505062733
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	448.824556
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	9099.29364879469
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	4229.51767900001
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	72.2334050201879
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	216.166666666667
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	10721.9697001584
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	518.085548
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	10384.2766314216
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	3831.374445
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	65.868393657396
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	404.916666666667
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	9520.91676812721
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	450.527168
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	10135.5175358783
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	1213.477868
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	44.4864696155841
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	190.333333333333
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	5436.44341192996
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	201.435192
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	4739.92383025574
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	536.719434
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	18.168211376735
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	81
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	2088.18939134058
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	56.827008
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	1111.1056601769
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	96.761952
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	3.208607916
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	42
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	492.081783752801
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Auto correlation descriptor	0.551871136053523
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Auto correlation descriptor	7.911568
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Auto correlation descriptor	91.577303610551
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Auto correlation descriptor	1153.7608569181
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Auto correlation descriptor	515.18687205803
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Auto correlation descriptor	NA
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Auto correlation descriptor	2358.44076759259
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.390721278041797
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.032388159999998
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-15.2950597076496
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-54.9140536066045
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	7.87818772498763
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-253.190457852009
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.353664607882813
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	2.06490048
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	8.23255581979319
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	438.441594063483
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	27.2233477403698
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	151.178792717475
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	-0.483825591877946
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.014360320000005
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-26.0370901740628
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	478.247100998525
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	38.2980620405491
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	186.49245272009
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.358825370408279
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.90299552000001
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-10.1383995774828
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-709.385299652976
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	47.7321601892983
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-1057.07335685202
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.153030057432334
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-2.17305088
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	38.0647725987129
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-631.688478007876
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	66.9342184991933
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	331.989240126812
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.073986040841215
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.20807248
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	8.65517671277304
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	456.466452871475
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	35.0071107352865
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	720.704333281129
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	-0.034834659806991
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.791293439999997
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	6.23177272670572
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	-336.700585803702
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	9.22844579471283
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Auto correlation descriptor	Inf
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	-35.3655373993154
PaDEL	2D	AVP.0	Average valence path, order 0	PaDEL ChiPath descriptor	0.51270883848577
PaDEL	2D	AVP.1	Average valence path, order 1	PaDEL ChiPath descriptor	0.305906325347959
PaDEL	2D	AVP.2	Average valence path, order 2	PaDEL ChiPath descriptor	0.145899845777026
PaDEL	2D	AVP.3	Average valence path, order 3	PaDEL ChiPath descriptor	0.09146215181612
PaDEL	2D	AVP.4	Average valence path, order 4	PaDEL ChiPath descriptor	0.047386765065057
PaDEL	2D	AVP.5	Average valence path, order 5	PaDEL ChiPath descriptor	0.015722716613919
PaDEL	2D	AVP.6	Average valence path, order 6	PaDEL ChiPath descriptor	0.006955507639944
PaDEL	2D	AVP.7	Average valence path, order 7	PaDEL ChiPath descriptor	0.006958237670163
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	1.68999952680014E-06
PaDEL	2D	BCUTc.1h	nlow highest partial charge weighted BCUTS	BCUT descriptor	0.32908144365292
PaDEL	2D	BCUTc.1l	nhigh lowest partial charge weighted BCUTS	BCUT descriptor	-0.279035017663299
PaDEL	2D	BCUTp.1h	nlow highest polarizability weighted BCUTS	BCUT descriptor	10.4497538232188
PaDEL	2D	BCUTp.1l	nhigh lowest polarizability weighted BCUTS	BCUT descriptor	-1.94749123672011E-06
PaDEL	2D	BCUTw.1h	nlow highest atom weighted BCUTS	BCUT descriptor	22.9897706629679
PaDEL	2D	BCUTw.1l	nhigh lowest atom weighted BCUTS	BCUT descriptor	11.89
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	284.310979124042
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.397803476239373
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.607654903068505
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.706159912402323
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.706159912402324
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.706159912402323
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.706159912402323
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	24
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	16.879277
PaDEL	2D	C1SP2	Doubly bound carbon bound to one other carbon	PaDEL Carbon Types descriptor	2
PaDEL	2D	C1SP3	Singly bound carbon bound to one other carbon	PaDEL Carbon Types descriptor	2
PaDEL	2D	C2SP3	Singly bound carbon bound to two other carbons	PaDEL Carbon Types descriptor	2
PaDEL	2D	C4SP3	Singly bound carbon bound to four 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	10.0604779323151
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	8.58617202926464
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	10.5861720292646
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	6.0637145821736
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	4.1809063747554
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.1809063747554
RDKit	2D	Chi2n	Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	2.96544623529698
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.96544623529698
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	2.47469052998585
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.47469052998585
RDKit	2D	Chi4n	Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	1.41463394635081
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.41463394635081
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content descriptor	2.75234541228695
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content descriptor	1.75452548554593
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content descriptor	1.28614524776407
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content descriptor	1.28614524776407
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content descriptor	1.28614524776407
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content descriptor	1.28614524776407
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen descriptor	-3.46503
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen descriptor	50.9007
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	3
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	Inf
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	Inf
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index descriptor	230196198
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.84456728989835
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix descriptor	709.782712893384
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix descriptor	59.1698159976974
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	30.3572137269338
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	29.8688442164567
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	30.3342520922572
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	41.6487063136088
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	32.0873887109244
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	37.0478880030253
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	30.328367077663
RDKit	2D	EState_VSA1	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	23.251030055444
RDKit	2D	EState_VSA10	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	14.6956017629844
RDKit	2D	EState_VSA2	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	29.5572860326079
RDKit	2D	EState_VSA3	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	12.841643245852
RDKit	2D	EState_VSA6	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	13.8474743993812
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	5.31678860400633
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	4.99240473263567
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom descriptor	10.79999
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom descriptor	0.77143
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom descriptor	12.75
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom descriptor	4.5
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom descriptor	8.25
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.91071
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.32143
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom descriptor	0.58929
PaDEL	2D	ETA_dAlpha_A	A measure of count of non-hydrogen heteroatoms	Extended Topochemical Atom descriptor	0.27143
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom descriptor	-3.75
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom descriptor	-0.26786
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom descriptor	0.00473
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom descriptor	-0.00473
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom descriptor	0.01571
PaDEL	2D	ETA_dPsi_B	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom descriptor	0.72571
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.432
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.53572
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.42727
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.432
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom descriptor	0.52
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom descriptor	Inf
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom descriptor	0.85031
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom descriptor	0.93631
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom descriptor	NA
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom descriptor	2.37493
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom descriptor	3.68877
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom descriptor	Inf
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom descriptor	6.06369
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom descriptor	Inf
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom descriptor	0.06074
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom descriptor	0.06688
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom descriptor	NA
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom descriptor	0.16964
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom descriptor	0.26348
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom descriptor	1.44
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom descriptor	0.18518
PaDEL	2D	ETA_Shape_X	Shape index X	Extended Topochemical Atom descriptor	0.0463
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom descriptor	0.13889
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	206.066736492
PaDEL	2D	FMF	Complexity of a molecule	FMF descriptor	0.24
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	1.35714285714286
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.85714285714286
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.21428571428571
RDKit	1D	fr_amide	Number of amides	Constitutional descriptor	2
RDKit	1D	fr_amidine	Number of amidine groups	Constitutional descriptor	1
RDKit	1D	fr_C_O	Number of carbonyl O	Constitutional descriptor	2
RDKit	1D	fr_C_O_noCOO	Number of carbonyl O, excluding COOH	Constitutional descriptor	2
RDKit	1D	fr_Imine	Number of Imines	Constitutional descriptor	1
RDKit	1D	fr_NH0	Number of Tertiary amines	Constitutional descriptor	1
RDKit	1D	fr_NH1	Number of Secondary amines	Constitutional descriptor	1
RDKit	1D	FractionCSP3	The fraction of C atoms that are SP3 hybridized.	Constitutional descriptor	0.625
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity descriptor	13.06
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	1.77166324672277
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.244943353833273
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	0.628390427081644
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	0.625468691516918
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.013404634223466
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	0.541528753203478
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.533901968912734
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.115563203088804
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	0.375986416962152
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	0.481992121206253
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.010083305771174
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	0.440619800494872
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	1.41676082805046
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.333091466757751
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	0.51643228841807
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	0.565953982286384
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.011781082961835
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	0.449728850703867
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.846003308417601
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.437005334385654
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	0.456565749063459
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	1.05344284644256
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	0.012041679691789
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	0.6050375852059
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	1.00117439766625
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.55732754074061
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.200535480563084
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	1.17396935283831
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.006568331476633
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.451754983388645
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.829163559995517
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.354058203829577
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.213158026725204
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.638347060519005
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.006572387486899
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.330435052105623
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	1.64339471796393
PaDEL	2D	GATS7e	Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	1.71067581040825
PaDEL	2D	GATS7i	Geary autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	5.03750733655448E-05
PaDEL	2D	GATS7m	Geary autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	2.33736562982691
PaDEL	2D	GATS7p	Geary autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.000425808975511
PaDEL	2D	GATS7v	Geary autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	0.424588624608285
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge descriptor	4.5
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge descriptor	2.66666666666667
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge descriptor	1.8125
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge descriptor	0.795555555555556
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge descriptor	0.236111111111111
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type descriptor	1.79769313486232e+308
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-0.39
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	15
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	5
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	1
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	14
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	195.089
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type descriptor	0.762986111270973
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type descriptor	0.012345675252467
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio descriptor	0.625
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content descriptor	1.89151077748778
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content descriptor	2.88933070422879
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content descriptor	3.35771094201066
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content descriptor	3.35771094201066
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content descriptor	3.35771094201066
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content descriptor	3.35771094201066
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.001563675211319
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	688.508533686258
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge descriptor	0.346153846153846
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge descriptor	0.140350877192982
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge descriptor	0.078804347826087
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge descriptor	0.046797385620915
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge descriptor	0.059027777777778
PaDEL	2D	JGT	Global topological charge index	Topological Charge descriptor	0.671134234571608
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	13.61
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	4.90779913556959
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	1.99270876288228
PaDEL	2D	Kier1	First kappa shape index	KappaShape Indices descriptor	14
PaDEL	2D	Kier2	Second kappa shape index	KappaShape Indices descriptor	5.18559556786704
PaDEL	2D	Kier3	Third kappa (Îº) shape index	KappaShape Indices descriptor	2.34319526627219
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	104.26387691954
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type descriptor	NA
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	9.9999999999989E-05
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	0.9896
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Auto correlation descriptor	-0.737493419576243
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.004264346418645
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Auto correlation descriptor	-0.173977101683298
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Auto correlation descriptor	-0.049578852351035
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Auto correlation descriptor	0.015929065727315
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Auto correlation descriptor	-0.111828146751265
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Auto correlation descriptor	0.372585092131836
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.151742806847356
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Auto correlation descriptor	0.052265894211358
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Auto correlation descriptor	0.220936515567174
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Auto correlation descriptor	0.030721915899763
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Auto correlation descriptor	0.037268117196975
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Auto correlation descriptor	-0.384517676502348
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.000796098316404
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Auto correlation descriptor	-0.124700945997465
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Auto correlation descriptor	0.181803273338852
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Auto correlation descriptor	0.032604471392524
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Auto correlation descriptor	0.034681784901065
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Auto correlation descriptor	0.262176511699544
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Auto correlation descriptor	0.096989231872343
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Auto correlation descriptor	-0.044640584343304
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Auto correlation descriptor	-0.247921792304136
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Auto correlation descriptor	0.037358946490856
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Auto correlation descriptor	-0.180729260896494
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Auto correlation descriptor	-0.121619780157777
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.120468217075056
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Auto correlation descriptor	0.182305822981955
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Auto correlation descriptor	-0.240133254948102
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Auto correlation descriptor	0.056983426731286
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Auto correlation descriptor	0.061739653522749
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Auto correlation descriptor	0.124133314638242
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.024351646058494
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Auto correlation descriptor	0.087511339555356
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Auto correlation descriptor	0.366327320341001
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Auto correlation descriptor	0.06291695922312
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Auto correlation descriptor	0.282949157037059
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Auto correlation descriptor	-0.263004180469377
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Auto correlation descriptor	-0.416738628802784
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Auto correlation descriptor	0.283538810064021
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Auto correlation descriptor	-1.21595311463666
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Auto correlation descriptor	0.074636718370493
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Auto correlation descriptor	-0.062480435317821
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	11.3863888888889
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	1
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	Inf
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	Inf
PaDEL	2D	maxdO	Maximum atom-type E-State: =O	Electrotopological State Atom Type descriptor	Inf
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	Inf
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	Inf
PaDEL	2D	maxdsN	Maximum atom-type E-State: =N-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type descriptor	Inf
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	11.3863888888889
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxHBd	Maximum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.625763889216918
PaDEL	2D	maxHBint2	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxHBint4	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxHCsats	Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type descriptor	0.534652777769473
PaDEL	2D	maxHssNH	Maximum atom-type H E-State: -NH-	Electrotopological State Atom Type descriptor	0.625763889216918
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	1
PaDEL	2D	maxsCH3	Maximum atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxsOm	Maximum atom-type E-State: -O-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxssCH2	Maximum atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxssNH	Maximum atom-type E-State: -NH-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxssssC	Maximum atom-type E-State: >C<	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	McGowan Volume descriptor	1.3524
PaDEL	2D	MDEC.11	Molecular distance edge between all primary carbons	MDE descriptor	0.25
PaDEL	2D	MDEC.12	Molecular distance edge between all primary and secondary carbons	MDE descriptor	2.3094010767585
PaDEL	2D	MDEC.13	Molecular distance edge between all primary and tertiary carbons	MDE descriptor	1.6868653306035
PaDEL	2D	MDEC.14	Molecular distance edge between all primary and quaternary carbons	MDE descriptor	1
PaDEL	2D	MDEC.22	Molecular distance edge between all secondary carbons	MDE descriptor	0.5
PaDEL	2D	MDEC.23	Molecular distance edge between all secondary and tertiary carbons	MDE descriptor	2.3811015779523
PaDEL	2D	MDEC.24	Molecular distance edge between all secondary and quaternary carbons	MDE descriptor	2
PaDEL	2D	MDEC.33	Molecular distance edge between all tertiary carbons	MDE descriptor	1.5
PaDEL	2D	MDEC.34	Molecular distance edge between all tertiary and quaternary carbons	MDE descriptor	2.0800838230519
PaDEL	2D	MDEN.22	Molecular distance edge between all secondary nitroqens	MDE descriptor	0.5
PaDEL	2D	MDEO.11	Molecular distance edge between all primary oxygens	MDE descriptor	0.75
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	7.53836404790419
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	21.0613041016375
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	29.4685622106926
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	31.1395747058633
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	31.1395747058633
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	31.1395747058633
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	31.1395747058633
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.845701809367194
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-1.11715277777778
PaDEL	2D	minHBd	Minimum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	0.625763889216918
PaDEL	2D	minHCsats	Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type descriptor	0.413704648517773
PaDEL	2D	minHssNH	Minimum atom-type H E-State: -NH-	Electrotopological State Atom Type descriptor	0.625763889216918
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.845701809367194
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFER descriptor	0.605
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFER descriptor	1.465
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFER descriptor	1.437
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFER descriptor	1.066
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFER descriptor	6.569
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFER descriptor	1.56
PaDEL	2D	MLogP	Mannhold LogP	Mannhold LogP descriptor	1.68
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	-3.8305
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	43.5997
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	206.177
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	1.18349037125749
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count descriptor	19
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count descriptor	26
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count descriptor	28
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count descriptor	24
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count descriptor	21
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count descriptor	8
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count descriptor	4
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	0.971450980392157
Pybel	2D	MR	molar refractivity	Molecular property descriptor	51.9532
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	0.996212672978878
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	0.680848825564828
PaDEL	2D	MW	Molecular weight	PaDEL Weight descriptor	206.066736492
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	206.17431
PaDEL	2D	MWC10	Molecular walk count of order 10	WalkCount descriptor	11.3097928525872
PaDEL	2D	MWC2	Molecular walk count of order 2	WalkCount descriptor	4.17438726989564
PaDEL	2D	MWC3	Molecular walk count of order 3	WalkCount descriptor	5.04342511691925
PaDEL	2D	MWC4	Molecular walk count of order 4	WalkCount descriptor	5.9427993751267
PaDEL	2D	MWC5	Molecular walk count of order 5	WalkCount descriptor	6.82762923450285
PaDEL	2D	MWC6	Molecular walk count of order 6	WalkCount descriptor	7.72885582385254
PaDEL	2D	MWC7	Molecular walk count of order 7	WalkCount descriptor	8.61812390999468
PaDEL	2D	MWC8	Molecular walk count of order 8	WalkCount descriptor	9.51878049751247
PaDEL	2D	MWC9	Molecular walk count of order 9	WalkCount descriptor	10.4096724246525
PaDEL	2D	n6HeteroRing	Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count descriptor	1
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count descriptor	1
PaDEL	2D	nAtom	Number of atoms	Atom Count descriptor	25
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	nBase	Number of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([;+;!$(~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELib	Basic Group Count descriptor	2
PaDEL	2D	nBonds	Number of bonds	PaDEL Bond Count descriptor	13
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count descriptor	24
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count descriptor	3
PaDEL	2D	nBondsD2	Total number of double bonds	PaDEL Bond Count descriptor	3
PaDEL	2D	nBondsM	Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).	PaDEL Bond Count descriptor	3
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count descriptor	21
PaDEL	2D	nBondsS2	Total number of single bonds	PaDEL Bond Count descriptor	21
PaDEL	2D	nBondsS3	Total number of single bonds	PaDEL Bond Count descriptor	10
PaDEL	2D	nC	Number of carbon atoms	Atom Count descriptor	8
PaDEL	2D	ndO	Count of atom-type E-State: =O	Electrotopological State Atom Type descriptor	2
PaDEL	2D	ndsN	Count of atom-type E-State: =N-	Electrotopological State Atom Type descriptor	1
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	3
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count descriptor	11
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	3
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count descriptor	5
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	5
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	5
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors	PaDEL HBond Acceptor Count descriptor	3
PaDEL	2D	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBDon	Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)	PaDEL HBond Donor Count descriptor	1
PaDEL	2D	nHBDon_Lipinski	Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)	PaDEL HBond Donor Count descriptor	1
PaDEL	2D	nHBint2	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHBint4	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nHCsats	Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type descriptor	4
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count descriptor	14
PaDEL	2D	nHeteroRing	Number of rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count descriptor	1
RDKit	1D	NHOHCount	Number of NHs or OHs	Constitutional descriptor	1
PaDEL	2D	nHssNH	Count of atom-type H E-State: -NH-	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nN	Number of nitrogen atoms	Atom Count descriptor	2
PaDEL	2D	nO	Number of oxygen atoms	Atom Count descriptor	3
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	5
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.535449430697015
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.855950207492468
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	2
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	5
PaDEL	2D	nsCH3	Count of atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	2
PaDEL	2D	nsOm	Count of atom-type E-State: -O-	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nssCH2	Count of atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	2
PaDEL	2D	nssNH	Count of atom-type E-State: -NH-	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nssssC	Count of atom-type E-State: >C<	Electrotopological State Atom Type descriptor	1
PaDEL	2D	nT6HeteroRing	Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring 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	NumAliphaticHeterocycles	The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAliphaticRings	The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule	Constitutional descriptor	1
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	3
RDKit	1D	NumHDonors	Number of Hydrogen Bond Donors	Constitutional descriptor	1
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	6
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	2
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	72
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type descriptor	3
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.698730362428598
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	10.423315998847
RDKit	2D	PEOE_VSA10	MOE Charge VSA Descriptor 10	MOE-type descriptor	5.41499046939678
RDKit	2D	PEOE_VSA12	MOE Charge VSA Descriptor 12	MOE-type descriptor	5.90717972935151
RDKit	2D	PEOE_VSA13	MOE Charge VSA Descriptor 13	MOE-type descriptor	5.90717972935151
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	29.5572860326079
RDKit	2D	PEOE_VSA2	MOE Charge VSA Descriptor 2	MOE-type descriptor	9.58907436814364
RDKit	2D	PEOE_VSA3	MOE Charge VSA Descriptor 3	MOE-type descriptor	4.99240473263567
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	13.8474743993812
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	12.841643245852
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	6.02168012734418
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number descriptor	0.999000000999
PaDEL	2D	piPC1	Conventional bond order ID number of order 1	Path Count descriptor	2.83321334405622
PaDEL	2D	piPC2	Conventional bond order ID number of order 2	Path Count descriptor	3.29583686600433
PaDEL	2D	piPC3	Conventional bond order ID number of order 3	Path Count descriptor	3.71357206670431
PaDEL	2D	piPC4	Conventional bond order ID number of order 4	Path Count descriptor	4.00733318523247
PaDEL	2D	piPC5	Conventional bond order ID number of order 5	Path Count descriptor	3.89182029811063
PaDEL	2D	piPC6	Conventional bond order ID number of order 6	Path Count descriptor	4.02535169073515
PaDEL	2D	piPC7	Conventional bond order ID number of order 7	Path Count descriptor	3.2188758248682
PaDEL	2D	piPC8	Conventional bond order ID number of order 8	Path Count descriptor	2.83321334405622
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	547.396416657604
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	875.0482296877
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	1022.31207145937
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.370994600463554
PaDEL	2D	R_TpiPCTPC	Ratio of total conventional bond order (up to order 10) with total path count (up to order 10)	Path Count descriptor	1.86624203821656
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	2.50314746218352
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	1
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.153846153846154
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count descriptor	0.384615384615385
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional descriptor	24.74
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	21
PaDEL	2D	SC.3	Simple cluster, order 3	ChiCluster descriptor	1.221300820049
PaDEL	2D	SC.4	Simple cluster, order 4	ChiCluster descriptor	0.083333333333333
PaDEL	2D	SC.5	Simple cluster, order 5	ChiCluster descriptor	0.537457478565265
PaDEL	2D	SC.6	Simple cluster, order 6	ChiCluster descriptor	0.117851130197758
PaDEL	2D	SCH.6	Simple chain, order 6	ChiChain descriptor	0.048112522432469
PaDEL	2D	SCH.7	Simple chain, order 7	ChiChain descriptor	0.212378949041384
PaDEL	2D	SdO	Sum of atom-type E-State: =O	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SdsN	Sum of atom-type E-State: =N-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SHBd	Sum of E-States for (strong) hydrogen bond donors	Electrotopological State Atom Type descriptor	0.625763889216918
PaDEL	2D	SHBint2	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SHBint4	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SHCsats	Sum of atom-type H E-State: H on C sp3 bonded to saturated C	Electrotopological State Atom Type descriptor	1.89671485257449
PaDEL	2D	SHssNH	Sum of atom-type H E-State: -NH-	Electrotopological State Atom Type descriptor	0.625763889216918
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional descriptor	188.459101197605
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content descriptor	0.407314675603581
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content descriptor	0.622183501416514
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content descriptor	0.72304369575526
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content descriptor	0.72304369575526
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content descriptor	0.72304369575526
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content descriptor	0.72304369575526
RDKit	2D	SlogP_VSA1	MOE logP VSA Descriptor 1	MOE-type descriptor	39.980602031455
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	17.8360395860472
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	9.58907436814364
RDKit	2D	SlogP_VSA4	MOE logP VSA Descriptor 4	MOE-type descriptor	5.41499046939678
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	26.6891176452333
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	4.99240473263567
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-2.87756104169047
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-0.221212004735726
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix descriptor	1.51034731002322
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-3.35251229416757
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	3.90476190476188
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-1.2556519381947
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	1.49025974025972
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	44.2528877955923
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	17.8360395860472
RDKit	2D	SMR_VSA3	MOE MR VSA Descriptor 3	MOE-type descriptor	5.31678860400633
RDKit	2D	SMR_VSA4	MOE MR VSA Descriptor 4	MOE-type descriptor	10.4073952020324
RDKit	2D	SMR_VSA5	MOE MR VSA Descriptor 5	MOE-type descriptor	26.6891176452333
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional descriptor	29.5872592814371
PaDEL	2D	SP.0	Simple path, order 0	PaDEL ChiPath descriptor	10.0604779323151
PaDEL	2D	SP.1	Simple path, order 1	PaDEL ChiPath descriptor	6.0637145821736
PaDEL	2D	SP.2	Simple path, order 2	PaDEL ChiPath descriptor	5.31894140567573
PaDEL	2D	SP.3	Simple path, order 3	PaDEL ChiPath descriptor	4.79122366008484
PaDEL	2D	SP.4	Simple path, order 4	PaDEL ChiPath descriptor	3.90229703338564
PaDEL	2D	SP.5	Simple path, order 5	PaDEL ChiPath descriptor	1.65565967836278
PaDEL	2D	SP.6	Simple path, order 6	PaDEL ChiPath descriptor	1.22610130016451
PaDEL	2D	SP.7	Simple path, order 7	PaDEL ChiPath descriptor	0.272165526975909
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	65.3800633936611
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	62.1036226267072
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix descriptor	61.9110865671956
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	88.8772815751756
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	69.0468845392951
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	76.9441843305126
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	61.8750976968394
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	7211102577.56303
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix descriptor	118.339631995395
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	63.7357427984094
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	61.9772157668582
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	62.5583782714912
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	86.9615602642227
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	69.9014319465525
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	76.2266689372585
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	62.5137804426651
PaDEL	2D	SPC.4	Simple path cluster, order 4	ChiPathCluster descriptor	3.49267778685024
PaDEL	2D	SPC.5	Simple path cluster, order 5	ChiPathCluster descriptor	5.97511322075822
PaDEL	2D	SPC.6	Simple path cluster, order 6	ChiPathCluster descriptor	5.40539941264291
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix descriptor	7211102543.71688
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix descriptor	80.3557464878325
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	42.1863530715258
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	41.3202263470882
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix descriptor	42.1518060725137
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	59.0337006569579
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	45.6643039360616
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	52.1642376750871
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	42.1437746702882
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional descriptor	24.2862745098039
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.63076618297867
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix descriptor	515078755.540217
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix descriptor	8.45283085681392
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	4.55255305702924
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	4.42694398334701
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix descriptor	4.4684555908208
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	6.21154001887305
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	4.99295942475375
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	5.44476206694704
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	4.46527003161893
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix descriptor	3605551288.78152
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix descriptor	59.1698159976974
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	30.3572137269334
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	29.8688442164559
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix descriptor	30.3342520922566
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	41.6487063136088
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	32.0873887109242
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	37.0478880030253
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	30.3283670776624
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigen values descriptor	NA
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigen values descriptor	NA
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	NA
PaDEL	2D	SRW10	Self-returning walk count of order 10	WalkCount descriptor	9.68700923909068
PaDEL	2D	SRW2	Self-returning walk count of order 2	WalkCount descriptor	3.29583686600433
PaDEL	2D	SRW4	Self-returning walk count of order 4	WalkCount descriptor	4.63472898822964
PaDEL	2D	SRW6	Self-returning walk count of order 6	WalkCount descriptor	6.22851100359118
PaDEL	2D	SRW8	Self-returning walk count of order 8	WalkCount descriptor	7.93415523353632
PaDEL	2D	SsCH3	Sum of atom-type E-State: -CH3	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional descriptor	24.905316824472
PaDEL	2D	SsOm	Sum of atom-type E-State: -O-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SssCH2	Sum of atom-type E-State: -CH2-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SssNH	Sum of atom-type E-State: -NH-	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	SssssC	Sum of atom-type E-State: >C<	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional descriptor	17.0212206391207
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type descriptor	Inf
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content descriptor	47.2877694371944
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content descriptor	72.2332676057198
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content descriptor	83.9427735502665
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content descriptor	83.9427735502665
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content descriptor	83.9427735502665
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content descriptor	83.9427735502665
PaDEL	2D	topoDiameter	Topological diameter	Topological descriptor	999999999
PaDEL	2D	TopoPSA	Topological polar surface area	TPSA descriptor	81.59
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological descriptor	999999
PaDEL	2D	topoShape	Petitjean topological shape index	Topological descriptor	999.000999000999
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count descriptor	157
PaDEL	2D	TpiPC	Total conventional bond order	Path Count descriptor	5.68357976733868
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	81.59
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	81.59
PaDEL	2D	TSRW	Total self-return walk count	WalkCount descriptor	9.88047477822706
PaDEL	2D	TWC	Total walk count (up to order 10)	WalkCount descriptor	96.5734665050438
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	NA
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdjMa descriptor	4.8073549220576
PaDEL	2D	VC.3	Valence cluster, order 3	ChiCluster descriptor	0.523451278063384
PaDEL	2D	VC.4	Valence cluster, order 4	ChiCluster descriptor	0.0625
PaDEL	2D	VC.5	Valence cluster, order 5	ChiCluster descriptor	0.11669654442612
PaDEL	2D	VC.6	Valence cluster, order 6	ChiCluster descriptor	0.024168645691687
PaDEL	2D	VCH.6	Valence chain, order 6	ChiChain descriptor	0.013975424859374
PaDEL	2D	VCH.7	Valence chain, order 7	ChiChain descriptor	0.031175121990743
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	1.84240296796719
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.161854887609337
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.156912636136554
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.190988034348431
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.158303221578969
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.299610646734791
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.462109592564738
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.154471169531233
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.158636117040276
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.131600211997656
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	0.011561063400667
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	0.011208045438325
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	0.013642002453459
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	0.011307372969926
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	0.021400760481057
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	0.033007828040339
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	0.011033654966517
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	0.011331151217163
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix descriptor	0.855498952626475
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix descriptor	-2.54947714094692
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	-2.59289252073998
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	-2.31776230040369
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix descriptor	-2.58054014568457
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	-1.68738008806152
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	-1.08073448376242
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	-2.61484692704627
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	-2.57759918026673
PaDEL	2D	VP.0	Valence path, order 0	PaDEL ChiPath descriptor	7.17792373880078
PaDEL	2D	VP.1	Valence path, order 1	PaDEL ChiPath descriptor	3.97678222952346
PaDEL	2D	VP.2	Valence path, order 2	PaDEL ChiPath descriptor	2.77209706976349
PaDEL	2D	VP.3	Valence path, order 3	PaDEL ChiPath descriptor	2.37801594721911
PaDEL	2D	VP.4	Valence path, order 4	PaDEL ChiPath descriptor	1.3268294218216
PaDEL	2D	VP.5	Valence path, order 5	PaDEL ChiPath descriptor	0.377345198734048
PaDEL	2D	VP.6	Valence path, order 6	PaDEL ChiPath descriptor	0.146065660438821
PaDEL	2D	VP.7	Valence path, order 7	PaDEL ChiPath descriptor	0.055665901361302
PaDEL	2D	VPC.4	Valence path cluster, order 4	ChiPathCluster descriptor	1.44241641265227
PaDEL	2D	VPC.5	Valence path cluster, order 5	ChiPathCluster descriptor	1.81283985507449
PaDEL	2D	VPC.6	Valence path cluster, order 6	ChiPathCluster descriptor	0.817279648009987
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	66.2872537806509
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	145.105604725954
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	124.44633884471
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	98.4609709309672
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	123.138453690444
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	98.3420880497006
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	69.4217142828388
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	438.606839000489
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	122.880389444244
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	4.73480384147506
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	10.3646860518539
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	8.88902420319355
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	7.03292649506908
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	8.79560383503168
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	7.0244348606929
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	4.95869387734563
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	31.3290599286063
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	8.77717067458886
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix descriptor	5.87159667925652
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix descriptor	6.96844650010255
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix descriptor	6.75342445357486
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix descriptor	6.42552432963441
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix descriptor	6.73863310690459
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix descriptor	6.42383293261163
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix descriptor	5.93627958629165
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix descriptor	8.51704480012203
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix descriptor	6.7356960141796
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	25.9558333333333
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	12.7211649659864
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	-1.11715277777778
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-1.14467592592593
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	-0.854143518518518
RDKit	2D	VSA_EState7	VSA EState Descriptor 7	MOE-type descriptor	0.732037037037037
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	3.45693688586546
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers descriptor	13000000207
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers descriptor	23
PaDEL	2D	WTPT.1	Molecular ID	PaDEL Weighted Path descriptor	26.0143888079433
PaDEL	2D	WTPT.2	Molecular ID / number of atoms	PaDEL Weighted Path descriptor	1.85817062913881
PaDEL	2D	WTPT.3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path descriptor	14.446238116833
PaDEL	2D	WTPT.4	Sum of path lengths starting from oxygens	PaDEL Weighted Path descriptor	7.54465109611478
PaDEL	2D	WTPT.5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path descriptor	5.90158702071821
PaDEL	2D	XLogP	XLogP	XLogP descriptor	1.091
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index descriptor	64
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content descriptor	45.9162754797678
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content descriptor	25.6785018236051
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content descriptor	23.3555963562927
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content descriptor	23.3555963562927
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content descriptor	23.3555963562927
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content descriptor	23.3555963562927

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