Tool,Type,Descriptor,Description,"Descriptor class",Result
PaDEL,2D,AATS0e,"Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.94075117948718
PaDEL,2D,AATS0i,"Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential","Auto correlation descriptor",167.622752545403
PaDEL,2D,AATS0m,"Average Broto-Moreau autocorrelation - lag 0 / weighted by mass","Auto correlation descriptor",89.9281779487179
PaDEL,2D,AATS0p,"Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities","Auto correlation descriptor",1.30528618441362
PaDEL,2D,AATS0s,"Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state","Auto correlation descriptor",6.90811965811966
PaDEL,2D,AATS0v,"Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes","Auto correlation descriptor",197.226063960293
PaDEL,2D,AATS1e,"Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.91407220512821
PaDEL,2D,AATS1i,"Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation descriptor",151.838896647654
PaDEL,2D,AATS1m,"Average Broto-Moreau autocorrelation - lag 1 / weighted by mass","Auto correlation descriptor",90.5784710769232
PaDEL,2D,AATS1p,"Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation descriptor",1.66976589435897
PaDEL,2D,AATS1s,"Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state","Auto correlation descriptor",3.6011396011396
PaDEL,2D,AATS1v,"Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation descriptor",241.956444791204
PaDEL,2D,AATS2e,"Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.68069217391305
PaDEL,2D,AATS2i,"Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation descriptor",157.048376516611
PaDEL,2D,AATS2m,"Average Broto-Moreau autocorrelation - lag 2 / weighted by mass","Auto correlation descriptor",72.3090218550726
PaDEL,2D,AATS2p,"Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation descriptor",1.39557352214327
PaDEL,2D,AATS2s,"Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state","Auto correlation descriptor",3.97463768115942
PaDEL,2D,AATS2v,"Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation descriptor",197.772606642699
PaDEL,2D,AATS3e,"Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.68448777011496
PaDEL,2D,AATS3i,"Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation descriptor",160.103447557776
PaDEL,2D,AATS3m,"Average Broto-Moreau autocorrelation - lag 3 / weighted by mass","Auto correlation descriptor",68.2625239195403
PaDEL,2D,AATS3p,"Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation descriptor",1.32840826209693
PaDEL,2D,AATS3s,"Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state","Auto correlation descriptor",3.0823754789272
PaDEL,2D,AATS3v,"Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation descriptor",188.064605418559
PaDEL,2D,AATS4e,"Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.88136312380952
PaDEL,2D,AATS4i,"Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation descriptor",164.294727495296
PaDEL,2D,AATS4m,"Average Broto-Moreau autocorrelation - lag 4 / weighted by mass","Auto correlation descriptor",63.3359725904762
PaDEL,2D,AATS4p,"Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation descriptor",1.19502376528031
PaDEL,2D,AATS4s,"Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state","Auto correlation descriptor",3.68783068783069
PaDEL,2D,AATS4v,"Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation descriptor",168.959233945245
PaDEL,2D,AATS5e,"Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.91462455172414
PaDEL,2D,AATS5i,"Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation descriptor",168.83189987042
PaDEL,2D,AATS5m,"Average Broto-Moreau autocorrelation - lag 5 / weighted by mass","Auto correlation descriptor",55.1029811724138
PaDEL,2D,AATS5p,"Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation descriptor",1.04279397517516
PaDEL,2D,AATS5s,"Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state","Auto correlation descriptor",3.71886973180077
PaDEL,2D,AATS5v,"Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation descriptor",147.379126300598
PaDEL,2D,AATS6e,"Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation descriptor",8.29711867999999
PaDEL,2D,AATS6i,"Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation descriptor",168.626745555853
PaDEL,2D,AATS6m,"Average Broto-Moreau autocorrelation - lag 6 / weighted by mass","Auto correlation descriptor",57.57001227
PaDEL,2D,AATS6p,"Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation descriptor",1.05267960391037
PaDEL,2D,AATS6s,"Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state","Auto correlation descriptor",5.68166666666666
PaDEL,2D,AATS6v,"Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation descriptor",152.990375047316
PaDEL,2D,AATS7e,"Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation descriptor",8.09083226666666
PaDEL,2D,AATS7i,"Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation descriptor",168.692871812291
PaDEL,2D,AATS7m,"Average Broto-Moreau autocorrelation - lag 7 / weighted by mass","Auto correlation descriptor",36.9411843333334
PaDEL,2D,AATS7p,"Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation descriptor",0.97882478067211
PaDEL,2D,AATS7s,"Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state","Auto correlation descriptor",4.18148148148148
PaDEL,2D,AATS7v,"Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation descriptor",131.036006309291
PaDEL,2D,AATS8e,"Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation descriptor",7.77027338666668
PaDEL,2D,AATS8i,"Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation descriptor",171.582845084774
PaDEL,2D,AATS8m,"Average Broto-Moreau autocorrelation - lag 8 / weighted by mass","Auto correlation descriptor",13.8121581066666
PaDEL,2D,AATS8p,"Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation descriptor",0.785711244611055
PaDEL,2D,AATS8s,"Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state","Auto correlation descriptor",3.30666666666667
PaDEL,2D,AATS8v,"Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation descriptor",89.0765977324521
PaDEL,2D,AATSC0c,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges","Auto correlation descriptor",0.00643894817149436
PaDEL,2D,AATSC0e,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.108790143326759
PaDEL,2D,AATSC0i,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential","Auto correlation descriptor",1.39210218010455
PaDEL,2D,AATSC0m,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass","Auto correlation descriptor",37.8989594451019
PaDEL,2D,AATSC0p,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities","Auto correlation descriptor",0.206172280493504
PaDEL,2D,AATSC0s,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state","Auto correlation descriptor",3.09394404266199
PaDEL,2D,AATSC0v,"Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes","Auto correlation descriptor",46.313874123875
PaDEL,2D,AATSC1c,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges","Auto correlation descriptor",-0.00177263950286765
PaDEL,2D,AATSC1e,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.036329530571992
PaDEL,2D,AATSC1i,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation descriptor",0.165592452317539
PaDEL,2D,AATSC1m,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass","Auto correlation descriptor",1.72660299013811
PaDEL,2D,AATSC1p,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation descriptor",0.0108961346153849
PaDEL,2D,AATSC1s,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state","Auto correlation descriptor",0.0623858572576521
PaDEL,2D,AATSC1v,"Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation descriptor",-1.44166861867243
PaDEL,2D,AATSC2c,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges","Auto correlation descriptor",-0.00141944018848362
PaDEL,2D,AATSC2e,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.0283197072863962
PaDEL,2D,AATSC2i,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation descriptor",-0.139396594776879
PaDEL,2D,AATSC2m,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass","Auto correlation descriptor",9.11416233862163
PaDEL,2D,AATSC2p,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation descriptor",0.0148797473011402
PaDEL,2D,AATSC2s,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state","Auto correlation descriptor",0.953343211147001
PaDEL,2D,AATSC2v,"Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation descriptor",6.32496446093454
PaDEL,2D,AATSC3c,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges","Auto correlation descriptor",-2.62905448920402e-05
PaDEL,2D,AATSC3e,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.00539118411208595
PaDEL,2D,AATSC3i,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation descriptor",-0.155002305227107
PaDEL,2D,AATSC3m,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass","Auto correlation descriptor",6.16405268074544
PaDEL,2D,AATSC3p,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation descriptor",-0.00844930722118378
PaDEL,2D,AATSC3s,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state","Auto correlation descriptor",0.177063259954506
PaDEL,2D,AATSC3v,"Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation descriptor",3.06640903868165
PaDEL,2D,AATSC4c,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges","Auto correlation descriptor",0.000704495266340795
PaDEL,2D,AATSC4e,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.0071427445853292
PaDEL,2D,AATSC4i,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation descriptor",-0.182787809079835
PaDEL,2D,AATSC4m,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass","Auto correlation descriptor",0.659278517779668
PaDEL,2D,AATSC4p,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation descriptor",-0.0393684594841967
PaDEL,2D,AATSC4s,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state","Auto correlation descriptor",0.0837387683541529
PaDEL,2D,AATSC4v,"Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation descriptor",-5.13457016665612
PaDEL,2D,AATSC5c,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges","Auto correlation descriptor",-0.000370461303342817
PaDEL,2D,AATSC5e,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.0032024191888277
PaDEL,2D,AATSC5i,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation descriptor",-0.00118262617232521
PaDEL,2D,AATSC5m,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass","Auto correlation descriptor",3.3622096707248
PaDEL,2D,AATSC5p,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation descriptor",0.00027878305215705
PaDEL,2D,AATSC5s,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state","Auto correlation descriptor",-0.245248198276492
PaDEL,2D,AATSC5v,"Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation descriptor",3.1659385220335
PaDEL,2D,AATSC6c,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges","Auto correlation descriptor",0.000645902435845638
PaDEL,2D,AATSC6e,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.0104633484549638
PaDEL,2D,AATSC6i,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation descriptor",0.0317193067385237
PaDEL,2D,AATSC6m,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass","Auto correlation descriptor",-8.36700888176856
PaDEL,2D,AATSC6p,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation descriptor",-0.0101489291211256
PaDEL,2D,AATSC6s,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state","Auto correlation descriptor",0.14426820805026
PaDEL,2D,AATSC6v,"Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation descriptor",-6.23370926429149
PaDEL,2D,AATSC7c,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges","Auto correlation descriptor",8.51700521425513e-05
PaDEL,2D,AATSC7e,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.0492961239535392
PaDEL,2D,AATSC7i,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation descriptor",-0.00235773370738646
PaDEL,2D,AATSC7m,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass","Auto correlation descriptor",-19.9729988633356
PaDEL,2D,AATSC7p,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation descriptor",-0.0356570648058593
PaDEL,2D,AATSC7s,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state","Auto correlation descriptor",-0.988103586821536
PaDEL,2D,AATSC7v,"Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation descriptor",-15.3533642031737
PaDEL,2D,AATSC8c,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges","Auto correlation descriptor",-0.00101092385308053
PaDEL,2D,AATSC8e,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.0404702281130835
PaDEL,2D,AATSC8i,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation descriptor",-0.0559146159818631
PaDEL,2D,AATSC8m,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass","Auto correlation descriptor",-17.165379273478
PaDEL,2D,AATSC8p,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation descriptor",-0.00739395311407128
PaDEL,2D,AATSC8s,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state","Auto correlation descriptor",-1.23796113667909
PaDEL,2D,AATSC8v,"Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation descriptor",-11.5458694923929
Pybel,1D,abonds,"Number of aromatic bonds","Constitutional descriptor",6
PaDEL,3D,Ae,"A total size index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",38.9736927276728
PaDEL,3D,Ai,"A total size index / weighted by relative first ionization potential","PaDEL WHIM descriptor",40.8242220150544
PaDEL,2D,ALogP,"Ghose-Crippen LogKow","ALOGP descriptor",1.3318
PaDEL,2D,ALogp2,"Square of AlogP","ALOGP descriptor",1.77369124
PaDEL,3D,Am,"A total size index / weighted by relative mass","PaDEL WHIM descriptor",24.3436296876038
PaDEL,2D,AMR,"Molar refractivity","ALOGP descriptor",69.6014
PaDEL,2D,AMW,"Average molecular weight (Molecular weight / Total number of atoms)","PaDEL Weight descriptor",7.20865528430771
PaDEL,3D,Ap,"A total size index / weighted by relative polarizabilities","PaDEL WHIM descriptor",29.9047967198035
PaDEL,2D,apol,"Sum of the atomic polarizabilities (including implicit hydrogens)","APol descriptor",42.057067
PaDEL,3D,As,"A total size index / weighted by relative I-state","PaDEL WHIM descriptor",39.5123431092613
PaDEL,2D,ASP.0,"Average simple path, order 0","PaDEL ChiPath descriptor",0.77236146391316
PaDEL,2D,ASP.1,"Average simple path, order 1","PaDEL ChiPath descriptor",0.466390246014701
PaDEL,2D,ASP.2,"Average simple path, order 2","PaDEL ChiPath descriptor",0.299407875287017
PaDEL,2D,ASP.3,"Average simple path, order 3","PaDEL ChiPath descriptor",0.182757691980517
PaDEL,2D,ASP.4,"Average simple path, order 4","PaDEL ChiPath descriptor",0.1128965707282
PaDEL,2D,ASP.5,"Average simple path, order 5","PaDEL ChiPath descriptor",0.0704094717647893
PaDEL,2D,ASP.6,"Average simple path, order 6","PaDEL ChiPath descriptor",0.0488486278277813
PaDEL,2D,ASP.7,"Average simple path, order 7","PaDEL ChiPath descriptor",0.0352994898917074
RDKit,3D,Asphericity,"Molecular asphericity","Geometrical descriptor",0.170229976462286
Pybel,1D,atoms,"Number of atoms","Constitutional descriptor",39
PaDEL,2D,ATS0e,"Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities","Auto correlation descriptor",309.689296
PaDEL,2D,ATS0i,"Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential","Auto correlation descriptor",6537.28734927073
PaDEL,2D,ATS0m,"Broto-Moreau autocorrelation - lag 0 / weighted by mass","Auto correlation descriptor",3507.19894
PaDEL,2D,ATS0p,"Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities","Auto correlation descriptor",50.906161192131
PaDEL,2D,ATS0s,"Broto-Moreau autocorrelation - lag 0 / weighted by I-state","Auto correlation descriptor",269.416666666667
PaDEL,2D,ATS0v,"Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes","Auto correlation descriptor",7691.81649445144
PaDEL,2D,ATS1e,"Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation descriptor",308.648816
PaDEL,2D,ATS1i,"Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation descriptor",5921.7169692585
PaDEL,2D,ATS1m,"Broto-Moreau autocorrelation - lag 1 / weighted by mass","Auto correlation descriptor",3532.560372
PaDEL,2D,ATS1p,"Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation descriptor",65.12086988
PaDEL,2D,ATS1s,"Broto-Moreau autocorrelation - lag 1 / weighted by I-state","Auto correlation descriptor",140.444444444444
PaDEL,2D,ATS1v,"Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation descriptor",9436.30134685696
PaDEL,2D,ATS2e,"Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation descriptor",529.96776
PaDEL,2D,ATS2i,"Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation descriptor",10836.3379796462
PaDEL,2D,ATS2m,"Broto-Moreau autocorrelation - lag 2 / weighted by mass","Auto correlation descriptor",4989.32250800001
PaDEL,2D,ATS2p,"Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation descriptor",96.2945730278859
PaDEL,2D,ATS2s,"Broto-Moreau autocorrelation - lag 2 / weighted by I-state","Auto correlation descriptor",274.25
PaDEL,2D,ATS2v,"Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation descriptor",13646.3098583462
PaDEL,2D,ATS3e,"Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation descriptor",668.550436000001
PaDEL,2D,ATS3i,"Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation descriptor",13928.9999375265
PaDEL,2D,ATS3m,"Broto-Moreau autocorrelation - lag 3 / weighted by mass","Auto correlation descriptor",5938.839581
PaDEL,2D,ATS3p,"Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation descriptor",115.571518802433
PaDEL,2D,ATS3s,"Broto-Moreau autocorrelation - lag 3 / weighted by I-state","Auto correlation descriptor",268.166666666667
PaDEL,2D,ATS3v,"Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation descriptor",16361.6206714146
PaDEL,2D,ATS4e,"Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation descriptor",827.543128
PaDEL,2D,ATS4i,"Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation descriptor",17250.9463870061
PaDEL,2D,ATS4m,"Broto-Moreau autocorrelation - lag 4 / weighted by mass","Auto correlation descriptor",6650.277122
PaDEL,2D,ATS4p,"Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation descriptor",125.477495354433
PaDEL,2D,ATS4s,"Broto-Moreau autocorrelation - lag 4 / weighted by I-state","Auto correlation descriptor",387.222222222222
PaDEL,2D,ATS4v,"Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation descriptor",17740.7195642508
PaDEL,2D,ATS5e,"Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation descriptor",918.096448
PaDEL,2D,ATS5i,"Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation descriptor",19584.5003849687
PaDEL,2D,ATS5m,"Broto-Moreau autocorrelation - lag 5 / weighted by mass","Auto correlation descriptor",6391.945816
PaDEL,2D,ATS5p,"Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation descriptor",120.964101120319
PaDEL,2D,ATS5s,"Broto-Moreau autocorrelation - lag 5 / weighted by I-state","Auto correlation descriptor",431.388888888889
PaDEL,2D,ATS5v,"Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation descriptor",17095.9786508694
PaDEL,2D,ATS6e,"Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation descriptor",829.711867999999
PaDEL,2D,ATS6i,"Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation descriptor",16862.6745555853
PaDEL,2D,ATS6m,"Broto-Moreau autocorrelation - lag 6 / weighted by mass","Auto correlation descriptor",5757.001227
PaDEL,2D,ATS6p,"Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation descriptor",105.267960391037
PaDEL,2D,ATS6s,"Broto-Moreau autocorrelation - lag 6 / weighted by I-state","Auto correlation descriptor",568.166666666667
PaDEL,2D,ATS6v,"Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation descriptor",15299.0375047316
PaDEL,2D,ATS7e,"Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation descriptor",728.174904
PaDEL,2D,ATS7i,"Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation descriptor",15182.3584631062
PaDEL,2D,ATS7m,"Broto-Moreau autocorrelation - lag 7 / weighted by mass","Auto correlation descriptor",3324.70659000001
PaDEL,2D,ATS7p,"Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation descriptor",88.0942302604899
PaDEL,2D,ATS7s,"Broto-Moreau autocorrelation - lag 7 / weighted by I-state","Auto correlation descriptor",376.333333333333
PaDEL,2D,ATS7v,"Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation descriptor",11793.2405678362
PaDEL,2D,ATS8e,"Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation descriptor",582.770504000001
PaDEL,2D,ATS8i,"Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation descriptor",12868.713381358
PaDEL,2D,ATS8m,"Broto-Moreau autocorrelation - lag 8 / weighted by mass","Auto correlation descriptor",1035.911858
PaDEL,2D,ATS8p,"Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation descriptor",58.9283433458291
PaDEL,2D,ATS8s,"Broto-Moreau autocorrelation - lag 8 / weighted by I-state","Auto correlation descriptor",248
PaDEL,2D,ATS8v,"Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation descriptor",6680.74482993391
PaDEL,2D,ATSC0c,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges","Auto correlation descriptor",0.25111897868828
PaDEL,2D,ATSC0e,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities","Auto correlation descriptor",4.24281558974359
PaDEL,2D,ATSC0i,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential","Auto correlation descriptor",54.2919850240774
PaDEL,2D,ATSC0m,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass","Auto correlation descriptor",1478.05941835897
PaDEL,2D,ATSC0p,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities","Auto correlation descriptor",8.04071893924667
PaDEL,2D,ATSC0s,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state","Auto correlation descriptor",120.663817663818
PaDEL,2D,ATSC0v,"Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes","Auto correlation descriptor",1806.24109083112
PaDEL,2D,ATSC1c,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges","Auto correlation descriptor",-0.0691329406118385
PaDEL,2D,ATSC1e,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation descriptor",1.41685169230769
PaDEL,2D,ATSC1i,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation descriptor",6.45810564038402
PaDEL,2D,ATSC1m,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass","Auto correlation descriptor",67.3375166153864
PaDEL,2D,ATSC1p,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation descriptor",0.424949250000011
PaDEL,2D,ATSC1s,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state","Auto correlation descriptor",2.43304843304843
PaDEL,2D,ATSC1v,"Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation descriptor",-56.2250761282248
PaDEL,2D,ATSC2c,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges","Auto correlation descriptor",-0.0979413730053697
PaDEL,2D,ATSC2e,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation descriptor",1.95405980276133
PaDEL,2D,ATSC2i,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation descriptor",-9.61836503960464
PaDEL,2D,ATSC2m,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass","Auto correlation descriptor",628.877201364892
PaDEL,2D,ATSC2p,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation descriptor",1.02670256377868
PaDEL,2D,ATSC2s,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state","Auto correlation descriptor",65.7806815691431
PaDEL,2D,ATSC2v,"Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation descriptor",436.422547804483
PaDEL,2D,ATSC3c,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges","Auto correlation descriptor",-0.00228727740560749
PaDEL,2D,ATSC3e,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.469033017751478
PaDEL,2D,ATSC3i,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation descriptor",-13.4852005547584
PaDEL,2D,ATSC3m,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass","Auto correlation descriptor",536.272583224853
PaDEL,2D,ATSC3p,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation descriptor",-0.735089728242988
PaDEL,2D,ATSC3s,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state","Auto correlation descriptor",15.4045036160421
PaDEL,2D,ATSC3v,"Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation descriptor",266.777586365304
PaDEL,2D,ATSC4c,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges","Auto correlation descriptor",0.0739720029657835
PaDEL,2D,ATSC4e,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.749988181459566
PaDEL,2D,ATSC4i,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation descriptor",-19.1927199533827
PaDEL,2D,ATSC4m,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass","Auto correlation descriptor",69.2242443668652
PaDEL,2D,ATSC4p,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation descriptor",-4.13368824584065
PaDEL,2D,ATSC4s,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state","Auto correlation descriptor",8.79257067718606
PaDEL,2D,ATSC4v,"Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation descriptor",-539.129867498893
PaDEL,2D,ATSC5c,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges","Auto correlation descriptor",-0.0429735111877668
PaDEL,2D,ATSC5e,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.371480625904013
PaDEL,2D,ATSC5i,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation descriptor",-0.137184635989724
PaDEL,2D,ATSC5m,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass","Auto correlation descriptor",390.016321804077
PaDEL,2D,ATSC5p,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation descriptor",0.0323388340502178
PaDEL,2D,ATSC5s,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state","Auto correlation descriptor",-28.448791000073
PaDEL,2D,ATSC5v,"Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation descriptor",367.248868555886
PaDEL,2D,ATSC6c,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges","Auto correlation descriptor",0.0645902435845638
PaDEL,2D,ATSC6e,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation descriptor",-1.04633484549638
PaDEL,2D,ATSC6i,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation descriptor",3.17193067385237
PaDEL,2D,ATSC6m,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass","Auto correlation descriptor",-836.700888176856
PaDEL,2D,ATSC6p,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation descriptor",-1.01489291211256
PaDEL,2D,ATSC6s,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state","Auto correlation descriptor",14.426820805026
PaDEL,2D,ATSC6v,"Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation descriptor",-623.370926429149
PaDEL,2D,ATSC7c,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges","Auto correlation descriptor",0.00766530469282962
PaDEL,2D,ATSC7e,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation descriptor",-4.43665115581853
PaDEL,2D,ATSC7i,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation descriptor",-0.212196033664782
PaDEL,2D,ATSC7m,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass","Auto correlation descriptor",-1797.5698977002
PaDEL,2D,ATSC7p,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation descriptor",-3.20913583252734
PaDEL,2D,ATSC7s,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state","Auto correlation descriptor",-88.9293228139382
PaDEL,2D,ATSC7v,"Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation descriptor",-1381.80277828563
PaDEL,2D,ATSC8c,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges","Auto correlation descriptor",-0.0758192889810397
PaDEL,2D,ATSC8e,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation descriptor",-3.03526710848126
PaDEL,2D,ATSC8i,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation descriptor",-4.19359619863973
PaDEL,2D,ATSC8m,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass","Auto correlation descriptor",-1287.40344551085
PaDEL,2D,ATSC8p,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation descriptor",-0.554546483555346
PaDEL,2D,ATSC8s,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state","Auto correlation descriptor",-92.8470852509314
PaDEL,2D,ATSC8v,"Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation descriptor",-865.940211929466
PaDEL,3D,Au,"A total size index / unweighted","PaDEL WHIM descriptor",39.2343771467533
PaDEL,3D,Av,"A total size index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",28.0497332907941
PaDEL,2D,AVP.0,"Average valence path, order 0","PaDEL ChiPath descriptor",0.589981212202658
PaDEL,2D,AVP.1,"Average valence path, order 1","PaDEL ChiPath descriptor",0.331559629873072
PaDEL,2D,AVP.2,"Average valence path, order 2","PaDEL ChiPath descriptor",0.170627670553125
PaDEL,2D,AVP.3,"Average valence path, order 3","PaDEL ChiPath descriptor",0.102547208762633
PaDEL,2D,AVP.4,"Average valence path, order 4","PaDEL ChiPath descriptor",0.049601679707971
PaDEL,2D,AVP.5,"Average valence path, order 5","PaDEL ChiPath descriptor",0.0241711486997257
PaDEL,2D,AVP.6,"Average valence path, order 6","PaDEL ChiPath descriptor",0.0141685757146599
PaDEL,2D,AVP.7,"Average valence path, order 7","PaDEL ChiPath descriptor",0.00819487826652159
RDKit,2D,BalabanJ,"Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).","Topological descriptor",3.53945839355705
PaDEL,2D,BCUTc.1h,"nlow highest partial charge weighted BCUTS ","BCUT descriptor",0.150163455158117
PaDEL,2D,BCUTc.1l,"nhigh lowest partial charge weighted BCUTS ","BCUT descriptor",-0.281581233349453
PaDEL,2D,BCUTp.1h,"nlow highest polarizability weighted BCUTS ","BCUT descriptor",10.5818220216794
PaDEL,2D,BCUTp.1l,"nhigh lowest polarizability weighted BCUTS ","BCUT descriptor",4.11950418500556
PaDEL,2D,BCUTw.1h,"nlow highest atom weighted BCUTS ","BCUT descriptor",15.9979337833403
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",538.908072993425
PaDEL,2D,BIC0,"Bond information content index (neighborhood symmetry of 0-order)","Information Content descriptor",0.303213023512868
PaDEL,2D,BIC1,"Bond information content index (neighborhood symmetry of 1-order)","Information Content descriptor",0.553682747005843
PaDEL,2D,BIC2,"Bond information content index (neighborhood symmetry of 2-order)","Information Content descriptor",0.72850232528226
PaDEL,2D,BIC3,"Bond information content index (neighborhood symmetry of 3-order)","Information Content descriptor",0.747288915119556
PaDEL,2D,BIC4,"Bond information content index (neighborhood symmetry of 4-order)","Information Content descriptor",0.794255389712795
PaDEL,2D,BIC5,"Bond information content index (neighborhood symmetry of 5-order)","Information Content descriptor",0.794255389712795
Pybel,1D,bonds,"Number of bonds","Constitutional descriptor",39
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",23.942933
PaDEL,2D,C1SP1,"Triply bound carbon bound to one other carbon ","PaDEL Carbon Types descriptor",0
PaDEL,2D,C1SP2,"Doubly bound carbon bound to one other carbon ","PaDEL Carbon Types descriptor",0
PaDEL,2D,C1SP3,"Singly bound carbon bound to one other carbon ","PaDEL Carbon Types descriptor",4
PaDEL,2D,C2SP1,"Triply bound carbon bound to two other carbons ","PaDEL Carbon Types descriptor",0
PaDEL,2D,C2SP2,"Doubly bound carbon bound to two other carbons ","PaDEL Carbon Types descriptor",4
PaDEL,2D,C2SP3,"Singly bound carbon bound to two other carbons ","PaDEL Carbon Types descriptor",3
PaDEL,2D,C3SP2,"Doubly bound carbon bound to three other carbons ","PaDEL Carbon Types descriptor",2
PaDEL,2D,C3SP3,"Singly bound carbon bound to three other carbons ","PaDEL Carbon Types descriptor",0
PaDEL,2D,C4SP3,"Singly bound carbon bound to four other carbons ","PaDEL Carbon Types descriptor",0
RDKit,2D,CalcNumBridgeheadAtoms,"Number of bridgehead atoms","Topological descriptor",0
RDKit,2D,CalcNumSpiroAtoms,"Number of spiro atoms","Topological descriptor",0
RDKit,2D,Chi0,"From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",15.4472292782632
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",12.0963344536077
RDKit,2D,Chi0v,"From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",12.0963344536077
RDKit,2D,Chi1,"From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",9.32780492029403
RDKit,2D,Chi1n,"Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).","Connectivity descriptor",6.52424588592544
RDKit,2D,Chi1v,"From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",6.52424588592544
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",4.73317462143949
RDKit,2D,Chi2v,"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",4.73317462143949
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",3.50621147761194
RDKit,2D,Chi3v,"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",3.50621147761194
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",2.09250443235904
RDKit,2D,Chi4v,"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)","Connectivity descriptor",2.09250443235904
PaDEL,2D,CIC0,"Complementary information content index (neighborhood symmetry of 0-order)","Information Content descriptor",3.63003145111348
PaDEL,2D,CIC1,"Complementary information content index (neighborhood symmetry of 1-order)","Information Content descriptor",2.2626091231646
PaDEL,2D,CIC2,"Complementary information content index (neighborhood symmetry of 2-order)","Information Content descriptor",1.30819358996548
PaDEL,2D,CIC3,"Complementary information content index (neighborhood symmetry of 3-order)","Information Content descriptor",1.20562948740138
PaDEL,2D,CIC4,"Complementary information content index (neighborhood symmetry of 4-order)","Information Content descriptor",0.949219230991126
PaDEL,2D,CIC5,"Complementary information content index (neighborhood symmetry of 5-order)","Information Content descriptor",0.949219230991126
PaDEL,2D,CrippenLogP,"Crippen's LogP","Crippen descriptor",4.65612
PaDEL,2D,CrippenMR,"Crippen's molar refractivity","Crippen descriptor",81.4977000000001
Pybel,1D,dbonds,"Number of double bonds","Constitutional descriptor",2
PaDEL,3D,De,"D total accessibility index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",1.31298887443935
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",34.6537112622827
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",34.6537112622827
PaDEL,3D,Di,"D total accessibility index / weighted by relative first ionization potential","PaDEL WHIM descriptor",1.41051049677841
PaDEL,3D,Dm,"D total accessibility index / weighted by relative mass","PaDEL WHIM descriptor",0.941727521209131
PaDEL,3D,Dp,"D total accessibility index / weighted by relative polarizabilities","PaDEL WHIM descriptor",1.02793910690905
PaDEL,3D,DPSA.1,"Difference of PPSA-1 and PNSA-1","CPSA descriptor",223.282512843358
PaDEL,3D,DPSA.2,"Difference of FPSA-2 and PNSA-2","CPSA descriptor",673.071415826513
PaDEL,3D,DPSA.3,"Difference of PPSA-3 and PNSA-3","CPSA descriptor",33.7678796840787
PaDEL,3D,Ds,"D total accessibility index / weighted by relative I-state","PaDEL WHIM descriptor",1.33117496329001
PaDEL,3D,Du,"D total accessibility index / unweighted","PaDEL WHIM descriptor",1.36219502950747
PaDEL,3D,Dv,"D total accessibility index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.928459347031021
PaDEL,3D,E1e,"1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",0.502690260364698
PaDEL,3D,E1i,"1st component accessibility directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",0.56181007476764
PaDEL,3D,E1m,"1st component accessibility directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",0.22290841976617
PaDEL,3D,E1p,"1st component accessibility directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",0.464407221074922
PaDEL,3D,E1s,"1st component accessibility directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",0.510708436727153
PaDEL,3D,E1u,"1st component accessibility directional WHIM index / unweighted","PaDEL WHIM descriptor",0.557748495525921
PaDEL,3D,E1v,"1st component accessibility directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.372915783621222
PaDEL,3D,E2e,"2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",0.513713215952927
PaDEL,3D,E2i,"2nd component accessibility directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",0.49274334614122
PaDEL,3D,E2m,"2nd component accessibility directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",0.631347105940162
PaDEL,3D,E2p,"2nd component accessibility directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",0.324304729169149
PaDEL,3D,E2s,"2nd component accessibility directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",0.519890243063021
PaDEL,3D,E2u,"2nd component accessibility directional WHIM index / unweighted","PaDEL WHIM descriptor",0.459664120540886
PaDEL,3D,E2v,"2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.386153760444624
PaDEL,3D,E3e,"3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",0.296585398121728
PaDEL,3D,E3i,"3rd component accessibility directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",0.355957075869553
PaDEL,3D,E3m,"3rd component accessibility directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",0.087471995502799
PaDEL,3D,E3p,"3rd component accessibility directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",0.239227156664974
PaDEL,3D,E3s,"3rd component accessibility directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",0.300576283499834
PaDEL,3D,E3u,"3rd component accessibility directional WHIM index / unweighted","PaDEL WHIM descriptor",0.344782413440659
PaDEL,3D,E3v,"3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.169389802965175
PaDEL,2D,ECCEN,"A topological descriptor combining distance and adjacency information","Eccentric Connectivity Index descriptor",244
RDKit,3D,Eccentricity,"Molecular eccentricity","Geometrical descriptor",0.872785743847332
PaDEL,2D,EE_D,"Estrada-like index from topological distance matrix","Topological Distance Matrix descriptor",77.4343653160248
PaDEL,2D,EE_Dt,"Estrada-like index from detour matrix","Detour Matrix descriptor",117.224906613771
PaDEL,2D,EE_Dze,"Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",63.5400152954039
PaDEL,2D,EE_Dzi,"Estrada-like index from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",61.2457536634103
PaDEL,2D,EE_Dzm,"Estrada-like index from Barysz matrix / weighted by mass","Barysz Matrix descriptor",63.4671492024674
PaDEL,2D,EE_Dzp,"Estrada-like index from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",97.6162239847943
PaDEL,2D,EE_Dzs,"Estrada-like index from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",66.5555577917709
PaDEL,2D,EE_Dzv,"Estrada-like index from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",83.2935516943618
PaDEL,2D,EE_DzZ,"Estrada-like index from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",63.4525678910063
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",9.84662209763534
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",20.2286365375311
RDKit,2D,EState_VSA11,"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).","MOE-type descriptor",0
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",23.1039996531986
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",11.126902983394
RDKit,2D,EState_VSA4,"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).","MOE-type descriptor",12.841643245852
RDKit,2D,EState_VSA5,"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).","MOE-type descriptor",6.06636706846161
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",13.8474743993812
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",5.31678860400633
RDKit,2D,EState_VSA9,"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).","MOE-type descriptor",0
PaDEL,2D,ETA_Alpha,"Sum of alpha values of all non-hydrogen vertices of a molecule","Extended Topochemical Atom descriptor",9.03332
PaDEL,2D,ETA_AlphaP,"Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size","Extended Topochemical Atom descriptor",0.45167
PaDEL,2D,ETA_Beta,"A measure of electronic features of the molecule","Extended Topochemical Atom descriptor",22.5
PaDEL,2D,ETA_Beta_ns,"A measure of electron-richness of the molecule","Extended Topochemical Atom descriptor",10.5
PaDEL,2D,ETA_Beta_ns_d,"A measure of lone electrons entering into resonance","Extended Topochemical Atom descriptor",0
PaDEL,2D,ETA_Beta_s,"A measure of electronegative atom count of the molecule","Extended Topochemical Atom descriptor",12
PaDEL,2D,ETA_BetaP,"A measure of electronic features of the molecule relative to molecular size","Extended Topochemical Atom descriptor",1.125
PaDEL,2D,ETA_BetaP_ns,"A measure of electron-richness of the molecule relative to molecular size","Extended Topochemical Atom descriptor",0.525
PaDEL,2D,ETA_BetaP_ns_d,"A measure of lone electrons entering into resonance relative to molecular size","Extended Topochemical Atom descriptor",0
PaDEL,2D,ETA_BetaP_s,"A measure of electronegative atom count of the molecule relative to molecular size","Extended Topochemical Atom descriptor",0.6
PaDEL,2D,ETA_dAlpha_A,"A measure of count of non-hydrogen heteroatoms","Extended Topochemical Atom descriptor",0
PaDEL,2D,ETA_dAlpha_B,"A measure of count of hydrogen bond acceptor atoms and/or polar surface area","Extended Topochemical Atom descriptor",0.04833
PaDEL,2D,ETA_dBeta,"A measure of relative unsaturation content","Extended Topochemical Atom descriptor",-1.5
PaDEL,2D,ETA_dBetaP,"A measure of relative unsaturation content relative to molecular size","Extended Topochemical Atom descriptor",-0.075
PaDEL,2D,ETA_dEpsilon_A,"A measure of contribution of unsaturation and electronegative atom count","Extended Topochemical Atom descriptor",0.1812
PaDEL,2D,ETA_dEpsilon_B,"A measure of contribution of unsaturation","Extended Topochemical Atom descriptor",0.04194
PaDEL,2D,ETA_dEpsilon_C,"A measure of contribution of electronegativity","Extended Topochemical Atom descriptor",-0.13926
PaDEL,2D,ETA_dEpsilon_D,"A measure of contribution of hydrogen bond donor atoms","Extended Topochemical Atom descriptor",0.02921
PaDEL,2D,ETA_dPsi_A,"A measure of hydrogen bonding propensity of the molecules","Extended Topochemical Atom descriptor",0.21977
PaDEL,2D,ETA_dPsi_B,"A measure of hydrogen bonding propensity of the molecules","Extended Topochemical Atom descriptor",0
PaDEL,2D,ETA_Epsilon_1,"A measure of electronegative atom count","Extended Topochemical Atom descriptor",0.61453
PaDEL,2D,ETA_Epsilon_2,"A measure of electronegative atom count","Extended Topochemical Atom descriptor",0.91333
PaDEL,2D,ETA_Epsilon_3,"A measure of electronegative atom count","Extended Topochemical Atom descriptor",0.43333
PaDEL,2D,ETA_Epsilon_4,"A measure of electronegative atom count","Extended Topochemical Atom descriptor",0.57259
PaDEL,2D,ETA_Epsilon_5,"A measure of electronegative atom count","Extended Topochemical Atom descriptor",0.88413
PaDEL,2D,ETA_Eta,"Composite index Eta","Extended Topochemical Atom descriptor",18.16968
PaDEL,2D,ETA_Eta_B,"Branching index EtaB","Extended Topochemical Atom descriptor",0.58624
PaDEL,2D,ETA_Eta_B_RC,"Branching index EtaB (with ring correction)","Extended Topochemical Atom descriptor",0.67224
PaDEL,2D,ETA_Eta_F,"Functionality index EtaF","Extended Topochemical Atom descriptor",17.87686
PaDEL,2D,ETA_Eta_F_L,"Local functionality contribution EtaF_local","Extended Topochemical Atom descriptor",4.20214
PaDEL,2D,ETA_Eta_L,"Local index Eta_local","Extended Topochemical Atom descriptor",5.12562
PaDEL,2D,ETA_Eta_R,"Composite index Eta for reference alkane","Extended Topochemical Atom descriptor",36.04654
PaDEL,2D,ETA_Eta_R_L,"Local index Eta_local for reference alkane","Extended Topochemical Atom descriptor",9.32776
PaDEL,2D,ETA_EtaP,"Composite index Eta relative to molecular size","Extended Topochemical Atom descriptor",0.90848
PaDEL,2D,ETA_EtaP_B,"Branching index EtaB relative to molecular size","Extended Topochemical Atom descriptor",0.02931
PaDEL,2D,ETA_EtaP_B_RC,"Branching index EtaB (with ring correction) relative to molecular size","Extended Topochemical Atom descriptor",0.03361
PaDEL,2D,ETA_EtaP_F,"Functionality index EtaF relative to molecular size","Extended Topochemical Atom descriptor",0.89384
PaDEL,2D,ETA_EtaP_F_L,"Local functionality contribution EtaF_local relative to molecular size","Extended Topochemical Atom descriptor",0.21011
PaDEL,2D,ETA_EtaP_L,"Local index Eta_local relative to molecular size","Extended Topochemical Atom descriptor",0.25628
PaDEL,2D,ETA_Psi_1,"A measure of hydrogen bonding propensity of the molecules and/or polar surface area","Extended Topochemical Atom descriptor",0.49452
PaDEL,2D,ETA_Shape_P,"Shape index P","Extended Topochemical Atom descriptor",0.369
PaDEL,2D,ETA_Shape_X,"Shape index X","Extended Topochemical Atom descriptor",0
PaDEL,2D,ETA_Shape_Y,"Shape index Y","Extended Topochemical Atom descriptor",0.42066
RDKit,2D,ExactMolWt,"The molecule's exact molecular weight.","Molecular property descriptor",281.137556088
PaDEL,2D,FMF,"Complexity of a molecule","FMF descriptor",0.153846153846154
PaDEL,3D,FNSA.1,"PNSA-1 / total molecular surface area","CPSA descriptor",0.307923650407532
PaDEL,3D,FNSA.2,"PNSA-2 / total molecular surface area","CPSA descriptor",-0.356577036941702
PaDEL,3D,FNSA.3,"PNSA-3 / total molecular surface area","CPSA descriptor",-0.031588665947899
RDKit,2D,FpDensityMorgan1,"Morgan fingerprint density","Topological descriptor",1.15
RDKit,2D,FpDensityMorgan2,"Morgan fingerprint density","Topological descriptor",1.7
RDKit,2D,FpDensityMorgan3,"Morgan fingerprint density","Topological descriptor",2.1
PaDEL,3D,FPSA.1,"PPSA-1 / total molecular surface area","CPSA descriptor",0.692076349592468
PaDEL,3D,FPSA.2,"PPSA-2 / total molecular surface area","CPSA descriptor",0.80142767127015
PaDEL,3D,FPSA.3,"PPSA-3 / total molecular surface area","CPSA descriptor",0.02650823542248
RDKit,1D,fr_Al_COO,"Number of aliphatic carboxylic acids","Constitutional descriptor",0
RDKit,1D,fr_Al_OH,"Number of aliphatic hydroxyl groups","Constitutional descriptor",0
RDKit,1D,fr_Al_OH_noTert,"Number of aliphatic hydroxyl groups excluding tert-OH","Constitutional descriptor",0
RDKit,1D,fr_aldehyde,"Number of aldehydes","Constitutional descriptor",0
RDKit,1D,fr_alkyl_carbamate,"Number of alkyl carbamates (subject to hydrolysis)","Constitutional descriptor",0
RDKit,1D,fr_alkyl_halide,"Number of alkyl halides","Constitutional descriptor",0
RDKit,1D,fr_allylic_oxid,"Number of allylic oxidation sites excluding steroid dienone","Constitutional descriptor",0
RDKit,1D,fr_amide,"Number of amides","Constitutional descriptor",0
RDKit,1D,fr_amidine,"Number of amidine groups","Constitutional descriptor",0
RDKit,1D,fr_aniline,"Number of anilines","Constitutional descriptor",1
RDKit,1D,fr_Ar_COO,"Number of Aromatic carboxylic acide","Constitutional descriptor",0
RDKit,1D,fr_Ar_N,"Number of aromatic nitrogens","Constitutional descriptor",0
RDKit,1D,fr_Ar_NH,"Number of aromatic amines","Constitutional descriptor",0
RDKit,1D,fr_Ar_OH,"Number of aromatic hydroxyl groups","Constitutional descriptor",0
RDKit,1D,fr_ArN,"Number of N functional groups attached to aromatics","Constitutional descriptor",0
RDKit,1D,fr_aryl_methyl,"Number of aryl methyl sites for hydroxylation","Constitutional descriptor",1
RDKit,1D,fr_azide,"Number of azide groups","Constitutional descriptor",0
RDKit,1D,fr_azo,"Number of azo groups","Constitutional descriptor",0
RDKit,1D,fr_barbitur,"Number of barbiturate groups","Constitutional descriptor",0
RDKit,1D,fr_benzene,"Number of benzene rings","Constitutional descriptor",1
RDKit,1D,fr_benzodiazepine,"Number of benzodiazepines with no additional fused rings","Constitutional descriptor",0
RDKit,1D,fr_bicyclic,Bicyclic,"Constitutional descriptor",0
RDKit,1D,fr_C_O,"Number of carbonyl O","Constitutional descriptor",0
RDKit,1D,fr_C_O_noCOO,"Number of carbonyl O, excluding COOH","Constitutional descriptor",0
RDKit,1D,fr_C_S,"Number of thiocarbonyl","Constitutional descriptor",0
RDKit,1D,fr_COO,"Number of carboxylic acids","Constitutional descriptor",0
RDKit,1D,fr_COO2,"Number of carboxylic acids","Constitutional descriptor",0
RDKit,1D,fr_diazo,"Number of diazo groups","Constitutional descriptor",0
RDKit,1D,fr_dihydropyridine,"Number of dihydropyridines","Constitutional descriptor",0
RDKit,1D,fr_epoxide,"Number of epoxide rings","Constitutional descriptor",0
RDKit,1D,fr_ester,"Number of esters","Constitutional descriptor",0
RDKit,1D,fr_ether,"Number of ether oxygens","Constitutional descriptor",0
RDKit,1D,fr_furan,"Number of furan rings","Constitutional descriptor",0
RDKit,1D,fr_guanido,"Number of guanidine groups","Constitutional descriptor",0
RDKit,1D,fr_halogen,"Number of halogens","Constitutional descriptor",0
RDKit,1D,fr_hdrzine,"Number of hydrazine groups","Constitutional descriptor",0
RDKit,1D,fr_hdrzone,"Number of hydrazone groups","Constitutional descriptor",0
RDKit,1D,fr_HOCCN,"Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic","Constitutional descriptor",0
RDKit,1D,fr_imidazole,"Number of imidazole rings","Constitutional descriptor",0
RDKit,1D,fr_imide,"Number of imide groups","Constitutional descriptor",0
RDKit,1D,fr_Imine,"Number of Imines","Constitutional descriptor",0
RDKit,1D,fr_isocyan,"Number of isocyanates","Constitutional descriptor",0
RDKit,1D,fr_isothiocyan,"Number of isothiocyanates","Constitutional descriptor",0
RDKit,1D,fr_ketone,"Number of ketones","Constitutional descriptor",0
RDKit,1D,fr_ketone_Topliss,"Number of ketones excluding diaryl, a,b-unsat.","Constitutional descriptor",0
RDKit,1D,fr_lactam,"Number of beta lactams","Constitutional descriptor",0
RDKit,1D,fr_lactone,"Number of cyclic esters (lactones)","Constitutional descriptor",0
RDKit,1D,fr_methoxy,"Number of methoxy groups -OCH3","Constitutional descriptor",0
RDKit,1D,fr_morpholine,"Number of morpholine rings","Constitutional descriptor",0
RDKit,1D,fr_N_O,"Number of hydroxylamine groups","Constitutional descriptor",0
RDKit,1D,fr_Ndealkylation1,"Number of XCCNR groups","Constitutional descriptor",0
RDKit,1D,fr_Ndealkylation2,"Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N)","Constitutional descriptor",0
RDKit,1D,fr_NH0,"Number of Tertiary amines","Constitutional descriptor",2
RDKit,1D,fr_NH1,"Number of Secondary amines","Constitutional descriptor",1
RDKit,1D,fr_NH2,"Number of Primary amines","Constitutional descriptor",0
RDKit,1D,fr_Nhpyrrole,"Number of H-pyrrole nitrogens","Constitutional descriptor",0
RDKit,1D,fr_nitrile,"Number of nitriles","Constitutional descriptor",0
RDKit,1D,fr_nitro,"Number of nitro groups","Constitutional descriptor",2
RDKit,1D,fr_nitro_arom,"Number of nitro benzene ring substituents","Constitutional descriptor",2
RDKit,1D,fr_nitro_arom_nonortho,"Number of non-ortho nitro benzene ring substituents","Constitutional descriptor",0
RDKit,1D,fr_nitroso,"Number of nitroso groups, excluding NO2","Constitutional descriptor",0
RDKit,1D,fr_oxazole,"Number of oxazole rings","Constitutional descriptor",0
RDKit,1D,fr_oxime,"Number of oxime groups","Constitutional descriptor",0
RDKit,1D,fr_para_hydroxylation,"Number of para-hydroxylation sites","Constitutional descriptor",0
RDKit,1D,fr_phenol,"Number of phenols","Constitutional descriptor",0
RDKit,1D,fr_phenol_noOrthoHbond,"Number of phenolic OH excluding ortho intramolecular Hbond substituents","Constitutional descriptor",0
RDKit,1D,fr_phos_acid,"Number of phosphoric acid groups","Constitutional descriptor",0
RDKit,1D,fr_phos_ester,"Number of phosphoric ester groups","Constitutional descriptor",0
RDKit,1D,fr_piperdine,"Number of piperdine rings","Constitutional descriptor",0
RDKit,1D,fr_piperzine,"Number of piperzine rings","Constitutional descriptor",0
RDKit,1D,fr_priamide,"Number of primary amides","Constitutional descriptor",0
RDKit,1D,fr_prisulfonamd,"Number of primary sulfonamides","Constitutional descriptor",0
RDKit,1D,fr_pyridine,"Number of pyridine rings","Constitutional descriptor",0
RDKit,1D,fr_quatN,"Number of quarternary nitrogens","Constitutional descriptor",0
RDKit,1D,fr_SH,"Number of thiol groups","Constitutional descriptor",0
RDKit,1D,fr_sulfide,"Number of thioether","Constitutional descriptor",0
RDKit,1D,fr_sulfonamd,"Number of sulfonamides","Constitutional descriptor",0
RDKit,1D,fr_sulfone,"Number of sulfone groups","Constitutional descriptor",0
RDKit,1D,fr_term_acetylene,"Number of terminal acetylenes","Constitutional descriptor",0
RDKit,1D,fr_tetrazole,"Number of tetrazole rings","Constitutional descriptor",0
RDKit,1D,fr_thiazole,"Number of thiazole rings","Constitutional descriptor",0
RDKit,1D,fr_thiocyan,"Number of thiocyanates","Constitutional descriptor",0
RDKit,1D,fr_thiophene,"Number of thiophene rings","Constitutional descriptor",0
RDKit,1D,fr_unbrch_alkane,"Number of unbranched alkanes of at least 4 members","Constitutional descriptor",0
RDKit,1D,fr_urea,"Number of urea groups","Constitutional descriptor",0
RDKit,1D,FractionCSP3,"The fraction of C atoms that are SP3 hybridized.","Constitutional descriptor",0.538461538461538
PaDEL,2D,fragC,"Complexity of a system","PaDEL Fragment Complexity descriptor",20.07
PaDEL,2D,GATS1c,"Geary autocorrelation - lag 1 / weighted by charges","Auto correlation descriptor",1.37767110499411
PaDEL,2D,GATS1e,"Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.280000639149832
PaDEL,2D,GATS1i,"Geary autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation descriptor",1.30568606022664
PaDEL,2D,GATS1m,"Geary autocorrelation - lag 1 / weighted by mass","Auto correlation descriptor",0.7844561490617
PaDEL,2D,GATS1p,"Geary autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation descriptor",1.20924353131071
PaDEL,2D,GATS1s,"Geary autocorrelation - lag 1 / weighted by I-state","Auto correlation descriptor",0.483041342998135
PaDEL,2D,GATS1v,"Geary autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation descriptor",1.14770116774862
PaDEL,2D,GATS2c,"Geary autocorrelation - lag 2 / weighted by charges","Auto correlation descriptor",1.29662871674068
PaDEL,2D,GATS2e,"Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.381779742535582
PaDEL,2D,GATS2i,"Geary autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation descriptor",1.27300714589563
PaDEL,2D,GATS2m,"Geary autocorrelation - lag 2 / weighted by mass","Auto correlation descriptor",0.635688588206562
PaDEL,2D,GATS2p,"Geary autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation descriptor",1.09476171835234
PaDEL,2D,GATS2s,"Geary autocorrelation - lag 2 / weighted by I-state","Auto correlation descriptor",0.300915237255407
PaDEL,2D,GATS2v,"Geary autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation descriptor",0.958921974279848
PaDEL,2D,GATS3c,"Geary autocorrelation - lag 3 / weighted by charges","Auto correlation descriptor",1.32636339686872
PaDEL,2D,GATS3e,"Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.564813124762584
PaDEL,2D,GATS3i,"Geary autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation descriptor",1.28821428694112
PaDEL,2D,GATS3m,"Geary autocorrelation - lag 3 / weighted by mass","Auto correlation descriptor",0.721350934327825
PaDEL,2D,GATS3p,"Geary autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation descriptor",1.14333689174731
PaDEL,2D,GATS3s,"Geary autocorrelation - lag 3 / weighted by I-state","Auto correlation descriptor",0.450064604795329
PaDEL,2D,GATS3v,"Geary autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation descriptor",0.992093082240284
PaDEL,2D,GATS4c,"Geary autocorrelation - lag 4 / weighted by charges","Auto correlation descriptor",1.43354645815595
PaDEL,2D,GATS4e,"Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.778340085202388
PaDEL,2D,GATS4i,"Geary autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation descriptor",1.24609371663256
PaDEL,2D,GATS4m,"Geary autocorrelation - lag 4 / weighted by mass","Auto correlation descriptor",0.921445737281222
PaDEL,2D,GATS4p,"Geary autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation descriptor",1.19350849695404
PaDEL,2D,GATS4s,"Geary autocorrelation - lag 4 / weighted by I-state","Auto correlation descriptor",0.720452421990684
PaDEL,2D,GATS4v,"Geary autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation descriptor",1.09435565347081
PaDEL,2D,GATS5c,"Geary autocorrelation - lag 5 / weighted by charges","Auto correlation descriptor",1.07605266273215
PaDEL,2D,GATS5e,"Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation descriptor",1.09277394038826
PaDEL,2D,GATS5i,"Geary autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation descriptor",0.948374143948934
PaDEL,2D,GATS5m,"Geary autocorrelation - lag 5 / weighted by mass","Auto correlation descriptor",0.915194428831319
PaDEL,2D,GATS5p,"Geary autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation descriptor",0.916256666569242
PaDEL,2D,GATS5s,"Geary autocorrelation - lag 5 / weighted by I-state","Auto correlation descriptor",1.12908298642689
PaDEL,2D,GATS5v,"Geary autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation descriptor",0.869131213384737
PaDEL,2D,GATS6c,"Geary autocorrelation - lag 6 / weighted by charges","Auto correlation descriptor",0.927726085128962
PaDEL,2D,GATS6e,"Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation descriptor",1.57122239677706
PaDEL,2D,GATS6i,"Geary autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation descriptor",0.923185476767384
PaDEL,2D,GATS6m,"Geary autocorrelation - lag 6 / weighted by mass","Auto correlation descriptor",1.28233316589149
PaDEL,2D,GATS6p,"Geary autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation descriptor",0.944483364487567
PaDEL,2D,GATS6s,"Geary autocorrelation - lag 6 / weighted by I-state","Auto correlation descriptor",1.53267661086582
PaDEL,2D,GATS6v,"Geary autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation descriptor",1.01570837266023
PaDEL,2D,GATS7c,"Geary autocorrelation - lag 7 / weighted by charges","Auto correlation descriptor",0.622646309625316
PaDEL,2D,GATS7e,"Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation descriptor",1.816940099026
PaDEL,2D,GATS7i,"Geary autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation descriptor",0.894057250025078
PaDEL,2D,GATS7m,"Geary autocorrelation - lag 7 / weighted by mass","Auto correlation descriptor",1.56728633396196
PaDEL,2D,GATS7p,"Geary autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation descriptor",1.07350297970775
PaDEL,2D,GATS7s,"Geary autocorrelation - lag 7 / weighted by I-state","Auto correlation descriptor",1.79157084504049
PaDEL,2D,GATS7v,"Geary autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation descriptor",1.22969169465724
PaDEL,2D,GATS8c,"Geary autocorrelation - lag 8 / weighted by charges","Auto correlation descriptor",0.701361062683311
PaDEL,2D,GATS8e,"Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation descriptor",1.65586197767269
PaDEL,2D,GATS8i,"Geary autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation descriptor",0.714303802810849
PaDEL,2D,GATS8m,"Geary autocorrelation - lag 8 / weighted by mass","Auto correlation descriptor",1.50543369367639
PaDEL,2D,GATS8p,"Geary autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation descriptor",0.901667009342916
PaDEL,2D,GATS8s,"Geary autocorrelation - lag 8 / weighted by I-state","Auto correlation descriptor",1.85630533846481
PaDEL,2D,GATS8v,"Geary autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation descriptor",1.16499571311655
PaDEL,3D,geomDiameter,"Geometrical diameter","PaDEL Petitjean Shape Index descriptor",10.1447647040235
PaDEL,3D,geomRadius,"Geometrical radius (minimum geometric eccentricity)","PaDEL Petitjean Shape Index descriptor",5.34670495352044
PaDEL,3D,geomShape,"Petitjean geometric shape index ","PaDEL Petitjean Shape Index descriptor",0.897386295337621
PaDEL,2D,GGI1,"Topological charge index of order 1","Topological Charge descriptor",5
PaDEL,2D,GGI10,"Topological charge index of order 10","Topological Charge descriptor",0
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",2.0625
PaDEL,2D,GGI4,"Topological charge index of order 4","Topological Charge descriptor",1.87555555555556
PaDEL,2D,GGI5,"Topological charge index of order 5","Topological Charge descriptor",1.3125
PaDEL,2D,GGI6,"Topological charge index of order 6","Topological Charge descriptor",0.61061224489796
PaDEL,2D,GGI7,"Topological charge index of order 7","Topological Charge descriptor",0.118055555555556
PaDEL,2D,GGI8,"Topological charge index of order 8","Topological Charge descriptor",0
PaDEL,2D,GGI9,"Topological charge index of order 9","Topological Charge descriptor",0
PaDEL,2D,gmax,"Maximum E-State","Electrotopological State Atom Type descriptor",11.2707397959184
PaDEL,2D,gmin,"Minimum E-State","Electrotopological State Atom Type descriptor",-0.579212962962962
PaDEL,3D,GRAV.1,"Gravitational index of heavy atoms ","Gravitational Index descriptor",1719.88746289859
PaDEL,3D,GRAV.2,"Square root of gravitational index of heavy atoms ","Gravitational Index descriptor",41.4715259292275
PaDEL,3D,GRAV.3,"Cube root of gravitational index of heavy atoms ","Gravitational Index descriptor",11.9811915144064
PaDEL,3D,GRAV.4,"Gravitational index of all pairs of atoms (not just bonded pairs) ","Gravitational Index descriptor",3998.1684398547
PaDEL,3D,GRAV.5,"Square root of gravitational index of all pairs of atoms (not just bonded pairs) ","Gravitational Index descriptor",63.2310717911273
PaDEL,3D,GRAV.6,"Cube root of gravitational index of all pairs of atoms (not just bonded pairs) ","Gravitational Index descriptor",15.8715872993704
PaDEL,3D,GRAVH.1,"Gravitational index - hydrogens included ","Gravitational Index descriptor",1913.82030318898
PaDEL,3D,GRAVH.2,"Square root of hydrogen-included gravitational index ","Gravitational Index descriptor",43.7472319488785
PaDEL,3D,GRAVH.3,"Cube root of hydrogen-included gravitational index ","Gravitational Index descriptor",12.4155811400682
RDKit,2D,HallKierAlpha,"The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).","Topological descriptor",-2.18
Pybel,1D,HBA1,"Number of Hydrogen Bond Acceptors 1 (JoelLib)","Constitutional descriptor",22
Pybel,1D,HBA2,"Number of Hydrogen Bond Acceptors 2 (JoelLib)","Constitutional descriptor",1
Pybel,1D,HBD,"Number of Hydrogen Bond Donors (JoelLib)","Constitutional descriptor",1
RDKit,1D,HeavyAtomCount,"Number of heavy atoms of a molecule.","Constitutional descriptor",20
RDKit,1D,HeavyAtomMolWt,"The average molecular weight of the molecule ignoring hydrogens","Constitutional descriptor",262.16
PaDEL,2D,hmax,"Maximum H E-State","Electrotopological State Atom Type descriptor",0.655286281179138
PaDEL,2D,hmin,"Minimum H E-State","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,HybRatio,"Fraction of sp3 carbons to sp2 carbons","Hybridization Ratio descriptor",0.538461538461538
PaDEL,2D,IC0,"Information content index (neighborhood symmetry of 0-order)","Information Content descriptor",1.65537076774877
PaDEL,2D,IC1,"Information content index (neighborhood symmetry of 1-order)","Information Content descriptor",3.02279309569765
PaDEL,2D,IC2,"Information content index (neighborhood symmetry of 2-order)","Information Content descriptor",3.97720862889676
PaDEL,2D,IC3,"Information content index (neighborhood symmetry of 3-order)","Information Content descriptor",4.07977273146087
PaDEL,2D,IC4,"Information content index (neighborhood symmetry of 4-order)","Information Content descriptor",4.33618298787112
PaDEL,2D,IC5,"Information content index (neighborhood symmetry of 5-order)","Information Content descriptor",4.33618298787112
RDKit,3D,InertialShapeFactor,"Inertial shape factor","Geometrical descriptor",0.00066501084163
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",18132.2655895637
PaDEL,2D,JGI1,"Mean topological charge index of order 1","Topological Charge descriptor",0.25
PaDEL,2D,JGI10,"Mean topological charge index of order 10","Topological Charge descriptor",0
PaDEL,2D,JGI2,"Mean topological charge index of order 2","Topological Charge descriptor",0.0952380952380952
PaDEL,2D,JGI3,"Mean topological charge index of order 3","Topological Charge descriptor",0.0625
PaDEL,2D,JGI4,"Mean topological charge index of order 4","Topological Charge descriptor",0.0551633986928105
PaDEL,2D,JGI5,"Mean topological charge index of order 5","Topological Charge descriptor",0.041015625
PaDEL,2D,JGI6,"Mean topological charge index of order 6","Topological Charge descriptor",0.0226152683295541
PaDEL,2D,JGI7,"Mean topological charge index of order 7","Topological Charge descriptor",0.00843253968253968
PaDEL,2D,JGI8,"Mean topological charge index of order 8","Topological Charge descriptor",0
PaDEL,2D,JGI9,"Mean topological charge index of order 9","Topological Charge descriptor",0
PaDEL,2D,JGT,"Global topological charge index","Topological Charge descriptor",0.534964926942999
RDKit,2D,Kappa1,"Hall-Kier Kappa1 value","Topological descriptor",15.8761167227834
RDKit,2D,Kappa2,"Hall-Kier Kappa2 value","Topological descriptor",6.3143183488622
RDKit,2D,Kappa3,"Hall-Kier Kappa2 value","Topological descriptor",3.03777553339225
PaDEL,3D,Ke,"K global shape index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",0.484752154676638
PaDEL,3D,Ki,"K global shape index / weighted by relative first ionization potential","PaDEL WHIM descriptor",0.505779198338171
PaDEL,2D,Kier1,"First kappa shape index ","KappaShape Indices descriptor",18.05
PaDEL,2D,Kier2,"Second kappa shape index ","KappaShape Indices descriptor",7.85204081632653
PaDEL,2D,Kier3,"Third kappa (Îº) shape index ","KappaShape Indices descriptor",4.25
PaDEL,3D,Km,"K global shape index / weighted by relative mass","PaDEL WHIM descriptor",0.359562426790026
PaDEL,3D,Kp,"K global shape index / weighted by relative polarizabilities","PaDEL WHIM descriptor",0.541109157370483
PaDEL,3D,Ks,"K global shape index / weighted by relative I-state","PaDEL WHIM descriptor",0.485430492252406
PaDEL,3D,Ku,"K global shape index / unweighted","PaDEL WHIM descriptor",0.515602250140708
PaDEL,3D,Kv,"K global shape index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.491760512089338
PaDEL,3D,L1e,"1st component size directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",8.15642728426845
PaDEL,3D,L1i,"1st component size directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",8.63083332416486
PaDEL,3D,L1m,"1st component size directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",5.30447552484824
PaDEL,3D,L1p,"1st component size directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",7.84129999060316
PaDEL,3D,L1s,"1st component size directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",8.22166274482231
PaDEL,3D,L1u,"1st component size directional WHIM index / unweighted","PaDEL WHIM descriptor",8.59967064851315
PaDEL,3D,L1v,"1st component size directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",7.01452779043605
PaDEL,3D,L2e,"2nd component size directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",2.75699287129553
PaDEL,3D,L2i,"2nd component size directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",2.64583215871336
PaDEL,3D,L2m,"2nd component size directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",3.18559471508746
PaDEL,3D,L2p,"2nd component size directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",2.15567355816342
PaDEL,3D,L2s,"2nd component size directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",2.77303443672188
PaDEL,3D,L2u,"2nd component size directional WHIM index / unweighted","PaDEL WHIM descriptor",2.54531695358148
PaDEL,3D,L2v,"2nd component size directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",2.42635883005856
PaDEL,3D,L3e,"3rd component size directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",1.51066124227784
PaDEL,3D,L3i,"3rd component size directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",1.59519546596435
PaDEL,3D,L3m,"3rd component size directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",0.876991624205083
PaDEL,3D,L3p,"3rd component size directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",1.30054497043631
PaDEL,3D,L3s,"3rd component size directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",1.52013183399093
PaDEL,3D,L3u,"3rd component size directional WHIM index / unweighted","PaDEL WHIM descriptor",1.55634894081137
PaDEL,3D,L3v,"3rd component size directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",1.16831949065399
RDKit,2D,LabuteASA,"Labute's Approximate Surface Area (ASA from MOE)","MOE-type descriptor",116.841811548881
PaDEL,2D,LipinskiFailures,"Number failures of the Lipinski's Rule Of 5","Rule Of Five descriptor",1
PaDEL,2D,LipoaffinityIndex,"Lipoaffinity index","Electrotopological State Atom Type descriptor",4.07040273715042
PaDEL,3D,LOBMAX,"The maximum L/B ratio ","Length Over Breadth descriptor",1.31082595977863
PaDEL,3D,LOBMIN,"The L/B ratio for the rotation that results in the minimum area","Length Over Breadth descriptor",1.19116711696161
Pybel,2D,logP,"octanol/water partition coefficient","Molecular property descriptor",4.8397
PaDEL,2D,Mare,"Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)","Constitutional descriptor",1.00010256410256
PaDEL,2D,MATS1c,"Moran autocorrelation - lag 1 / weighted by charges","Auto correlation descriptor",-0.275299545151682
PaDEL,2D,MATS1e,"Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.333941379807487
PaDEL,2D,MATS1i,"Moran autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation descriptor",0.11895136340143
PaDEL,2D,MATS1m,"Moran autocorrelation - lag 1 / weighted by mass","Auto correlation descriptor",0.0455580579366344
PaDEL,2D,MATS1p,"Moran autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation descriptor",0.0528496584958141
PaDEL,2D,MATS1s,"Moran autocorrelation - lag 1 / weighted by I-state","Auto correlation descriptor",0.0201638608835266
PaDEL,2D,MATS1v,"Moran autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation descriptor",-0.0311282233659923
PaDEL,2D,MATS2c,"Moran autocorrelation - lag 2 / weighted by charges","Auto correlation descriptor",-0.220445972024992
PaDEL,2D,MATS2e,"Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.260315010352877
PaDEL,2D,MATS2i,"Moran autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation descriptor",-0.100133881527583
PaDEL,2D,MATS2m,"Moran autocorrelation - lag 2 / weighted by mass","Auto correlation descriptor",0.240485819982046
PaDEL,2D,MATS2p,"Moran autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation descriptor",0.072171425108765
PaDEL,2D,MATS2s,"Moran autocorrelation - lag 2 / weighted by I-state","Auto correlation descriptor",0.308132014671719
PaDEL,2D,MATS2v,"Moran autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation descriptor",0.136567380306326
PaDEL,2D,MATS3c,"Moran autocorrelation - lag 3 / weighted by charges","Auto correlation descriptor",-0.00408304962112136
PaDEL,2D,MATS3e,"Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.0495558140400014
PaDEL,2D,MATS3i,"Moran autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation descriptor",-0.111344057528497
PaDEL,2D,MATS3m,"Moran autocorrelation - lag 3 / weighted by mass","Auto correlation descriptor",0.162644377866741
PaDEL,2D,MATS3p,"Moran autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation descriptor",-0.0409817808725745
PaDEL,2D,MATS3s,"Moran autocorrelation - lag 3 / weighted by I-state","Auto correlation descriptor",0.0572289794233523
PaDEL,2D,MATS3v,"Moran autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation descriptor",0.0662092968184863
PaDEL,2D,MATS4c,"Moran autocorrelation - lag 4 / weighted by charges","Auto correlation descriptor",0.109411544801625
PaDEL,2D,MATS4e,"Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation descriptor",0.0656561740513152
PaDEL,2D,MATS4i,"Moran autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation descriptor",-0.131303442873789
PaDEL,2D,MATS4m,"Moran autocorrelation - lag 4 / weighted by mass","Auto correlation descriptor",0.0173956891543331
PaDEL,2D,MATS4p,"Moran autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation descriptor",-0.190949333198247
PaDEL,2D,MATS4s,"Moran autocorrelation - lag 4 / weighted by I-state","Auto correlation descriptor",0.0270653790758624
PaDEL,2D,MATS4v,"Moran autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation descriptor",-0.110864622400682
PaDEL,2D,MATS5c,"Moran autocorrelation - lag 5 / weighted by charges","Auto correlation descriptor",-0.0575344440545232
PaDEL,2D,MATS5e,"Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.0294366666951528
PaDEL,2D,MATS5i,"Moran autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation descriptor",-0.00084952540785217
PaDEL,2D,MATS5m,"Moran autocorrelation - lag 5 / weighted by mass","Auto correlation descriptor",0.0887150919168398
PaDEL,2D,MATS5p,"Moran autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation descriptor",0.00135218493722697
PaDEL,2D,MATS5s,"Moran autocorrelation - lag 5 / weighted by I-state","Auto correlation descriptor",-0.0792671731921444
PaDEL,2D,MATS5v,"Moran autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation descriptor",0.0683583177163201
PaDEL,2D,MATS6c,"Moran autocorrelation - lag 6 / weighted by charges","Auto correlation descriptor",0.100311792957907
PaDEL,2D,MATS6e,"Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.0961791954215599
PaDEL,2D,MATS6i,"Moran autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation descriptor",0.0227851857369705
PaDEL,2D,MATS6m,"Moran autocorrelation - lag 6 / weighted by mass","Auto correlation descriptor",-0.220771467192615
PaDEL,2D,MATS6p,"Moran autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation descriptor",-0.0492254783079112
PaDEL,2D,MATS6s,"Moran autocorrelation - lag 6 / weighted by I-state","Auto correlation descriptor",0.0466292234316342
PaDEL,2D,MATS6v,"Moran autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation descriptor",-0.134597016168811
PaDEL,2D,MATS7c,"Moran autocorrelation - lag 7 / weighted by charges","Auto correlation descriptor",0.0132273237606733
PaDEL,2D,MATS7e,"Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.453130425662506
PaDEL,2D,MATS7i,"Moran autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation descriptor",-0.00169364989228693
PaDEL,2D,MATS7m,"Moran autocorrelation - lag 7 / weighted by mass","Auto correlation descriptor",-0.527006523550263
PaDEL,2D,MATS7p,"Moran autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation descriptor",-0.172947909003619
PaDEL,2D,MATS7s,"Moran autocorrelation - lag 7 / weighted by I-state","Auto correlation descriptor",-0.319366986990296
PaDEL,2D,MATS7v,"Moran autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation descriptor",-0.331506799930153
PaDEL,2D,MATS8c,"Moran autocorrelation - lag 8 / weighted by charges","Auto correlation descriptor",-0.157001396214983
PaDEL,2D,MATS8e,"Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation descriptor",-0.372002709763221
PaDEL,2D,MATS8i,"Moran autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation descriptor",-0.0401655975983486
PaDEL,2D,MATS8m,"Moran autocorrelation - lag 8 / weighted by mass","Auto correlation descriptor",-0.452924817061079
PaDEL,2D,MATS8p,"Moran autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation descriptor",-0.0358629835997969
PaDEL,2D,MATS8s,"Moran autocorrelation - lag 8 / weighted by I-state","Auto correlation descriptor",-0.400123958161169
PaDEL,2D,MATS8v,"Moran autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation descriptor",-0.249296128013634
PaDEL,2D,maxaaaC,"Maximum atom-type E-State: ::C:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaaCH,"Maximum atom-type E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaaN,"Maximum atom-type E-State: :N:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaaNH,"Maximum atom-type E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaaO,"Maximum atom-type E-State: :O:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaaS,"Maximum atom-type E-State: aSa","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaasC,"Maximum atom-type E-State: :C:-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaaSe,"Maximum atom-type E-State: aSea","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxaasN,"Maximum atom-type E-State: :N:-","Electrotopological State Atom Type descriptor",0
RDKit,2D,MaxAbsEStateIndex,"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)","Topological descriptor",11.2707397959184
RDKit,2D,MaxAbsPartialCharge,"Returns molecular charge descriptors","Topological descriptor",0.371115708541205
PaDEL,2D,maxaOm,"Maximum atom-type E-State: :O-0.5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdCH2,"Maximum atom-type E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxddC,"Maximum atom-type E-State: =C=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxddsAs,"Maximum atom-type E-State: -=As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxddsN,"Maximum atom-type E-State: -N<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxddsP,"Maximum atom-type E-State: -=P=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxddssS,"Maximum atom-type E-State: >S==","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxddssSe,"Maximum atom-type E-State: -=Se=-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,MAXDN,"Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.","Electrotopological State Atom Type descriptor",2.57921296296296
PaDEL,2D,MAXDN2,"Maximum negative intrinsic state diÂ€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.","Electrotopological State Atom Type descriptor",2.57921296296296
PaDEL,2D,maxdNH,"Maximum atom-type E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdO,"Maximum atom-type E-State: =O","Electrotopological State Atom Type descriptor",11.2707397959184
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",4.27073979591837
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",4.27073979591837
PaDEL,2D,maxdS,"Maximum atom-type E-State: =S","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdsCH,"Maximum atom-type E-State: =CH-","Electrotopological State Atom Type descriptor",1.38199074074074
PaDEL,2D,maxdSe,"Maximum atom-type E-State: =Se","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdsN,"Maximum atom-type E-State: =N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdssC,"Maximum atom-type E-State: =C<","Electrotopological State Atom Type descriptor",0.540274943310658
PaDEL,2D,maxdssS,"Maximum atom-type E-State: >S=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdsssAs,"Maximum atom-type E-State: ->As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdssSe,"Maximum atom-type E-State: >Se=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxdsssP,"Maximum atom-type E-State: ->P=","Electrotopological State Atom Type descriptor",0
RDKit,2D,MaxEStateIndex,"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)","Topological descriptor",11.2707397959184
PaDEL,2D,maxHaaCH,"Maximum atom-type H E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHaaNH,"Maximum atom-type H E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHAvin,"Maximum atom-type H E-State: HÂ on C vinyl bonded to C aromatic","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBa,"Maximum E-States for (strong) Hydrogen Bond acceptors","Electrotopological State Atom Type descriptor",11.2707397959184
PaDEL,2D,maxHBd,"Maximum E-States for (strong) Hydrogen Bond donors","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,maxHBint10,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint2,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint3,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint4,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4","Electrotopological State Atom Type descriptor",3.69899418579932
PaDEL,2D,maxHBint5,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint6,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint7,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint8,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHBint9,"Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHCHnX,"Maximum atom-type H E-State: CHnX","Electrotopological State Atom Type descriptor",0
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",0.589861111111111
PaDEL,2D,maxHCsatu,"Maximum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C","Electrotopological State Atom Type descriptor",0.57546485260771
PaDEL,2D,maxHdCH2,"Maximum atom-type H E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHdNH,"Maximum atom-type H E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHdsCH,"Maximum atom-type H E-State: =CH-","Electrotopological State Atom Type descriptor",0.606462585034014
PaDEL,2D,maxHmisc,"Maximum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHother,"Maximum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH","Electrotopological State Atom Type descriptor",0.606462585034014
PaDEL,2D,maxHsNH2,"Maximum atom-type H E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHsNH3p,"Maximum atom-type H E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHsOH,"Maximum atom-type H E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHsSH,"Maximum atom-type H E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHssNH,"Maximum atom-type H E-State: -NH-","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,maxHssNH2p,"Maximum atom-type H E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHsssNHp,"Maximum atom-type H E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxHtCH,"Maximum atom-type H E-State: #CH","Electrotopological State Atom Type descriptor",0
RDKit,2D,MaxPartialCharge,"Returns molecular charge descriptors","Topological descriptor",0.302091498200819
PaDEL,2D,maxsAsH2,"Maximum atom-type E-State: -AsH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsBH2,"Maximum atom-type E-State: -BH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsBr,"Maximum atom-type E-State: -Br","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsCH3,"Maximum atom-type E-State: -CH3","Electrotopological State Atom Type descriptor",1.93043698034769
PaDEL,2D,maxsCl,"Maximum atom-type E-State: -Cl","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsF,"Maximum atom-type E-State: -F","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsGeH3,"Maximum atom-type E-State: -GeH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsI,"Maximum atom-type E-State: -I","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsLi,"Maximum atom-type E-State: -Li","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxSm,"Maximum atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsNH2,"Maximum atom-type E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsNH3p,"Maximum atom-type E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsOH,"Maximum atom-type E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsOm,"Maximum atom-type E-State: -O-","Electrotopological State Atom Type descriptor",11.2707397959184
PaDEL,2D,maxsPbH3,"Maximum atom-type E-State: -PbH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsPH2,"Maximum atom-type E-State: -PH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssAsH,"Maximum atom-type E-State: -AsH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssBe,"Maximum atom-type E-State: -Be-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssBH,"Maximum atom-type E-State: -BH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssCH2,"Maximum atom-type E-State: -CH2-","Electrotopological State Atom Type descriptor",0.733861725245654
PaDEL,2D,maxsSeH,"Maximum atom-type E-State: -SeH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssGeH2,"Maximum atom-type E-State: -GeH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsSH,"Maximum atom-type E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsSiH3,"Maximum atom-type E-State: -SiH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssNH,"Maximum atom-type E-State: -NH-","Electrotopological State Atom Type descriptor",2.96296296296296
PaDEL,2D,maxssNH2p,"Maximum atom-type E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsSnH3,"Maximum atom-type E-State: -SnH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssO,"Maximum atom-type E-State: -O-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssPbH2,"Maximum atom-type E-State: -PbH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssPH,"Maximum atom-type E-State: -PH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssS,"Maximum atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssAs,"Maximum atom-type E-State: >As-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssB,"Maximum atom-type E-State: -B<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssCH,"Maximum atom-type E-State: >CH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssSe,"Maximum atom-type E-State: -Se-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssGeH,"Maximum atom-type E-State: >GeH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssSiH2,"Maximum atom-type E-State: -SiH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssN,"Maximum atom-type E-State: >N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssSnH2,"Maximum atom-type E-State: -SnH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssNHp,"Maximum atom-type E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssP,"Maximum atom-type E-State: >P-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssPbH,"Maximum atom-type E-State: >PbH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssBem,"Maximum atom-type E-State: >Be<-2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssBm,"Maximum atom-type E-State: >B<-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssC,"Maximum atom-type E-State: >C<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssGe,"Maximum atom-type E-State: >Ge<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssSiH,"Maximum atom-type E-State: >SiH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssSnH,"Maximum atom-type E-State: >SnH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssNp,"Maximum atom-type E-State: >N<+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssPb,"Maximum atom-type E-State: >Pb<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssssAs,"Maximum atom-type E-State: ->As<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssSi,"Maximum atom-type E-State: >Si<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssSn,"Maximum atom-type E-State: >Sn<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxsssssP,"Maximum atom-type E-State: ->P<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssssS,"Maximum atom-type E-State: >S<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxssssssSe,"Maximum atom-type E-State: >Se<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxtCH,"Maximum atom-type E-State: #CH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxtN,"Maximum atom-type E-State: #N","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxtsC,"Maximum atom-type E-State: #C-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,maxwHBa,"Maximum E-States for weak Hydrogen Bond acceptors","Electrotopological State Atom Type descriptor",1.38199074074074
PaDEL,2D,maxwHBd,"Maximum E-States for weak Hydrogen Bond donors","Electrotopological State Atom Type descriptor",0
PaDEL,2D,McGowan_Volume,"McGowan characteristic volume","McGowan Volume descriptor",2.1509
PaDEL,2D,MDEC.11,"Molecular distance edge between all primary carbons","MDE descriptor",1.03647389205951
PaDEL,2D,MDEC.12,"Molecular distance edge between all primary and secondary carbons","MDE descriptor",3.42437782400971
PaDEL,2D,MDEC.13,"Molecular distance edge between all primary and tertiary carbons","MDE descriptor",6.98555114467103
PaDEL,2D,MDEC.14,"Molecular distance edge between all primary and quaternary carbons ","MDE descriptor",0
PaDEL,2D,MDEC.22,"Molecular distance edge between all secondary carbons ","MDE descriptor",0.814325284978472
PaDEL,2D,MDEC.23,"Molecular distance edge between all secondary and tertiary carbons","MDE descriptor",6.47054777800704
PaDEL,2D,MDEC.24,"Molecular distance edge between all secondary and quaternary carbons ","MDE descriptor",0
PaDEL,2D,MDEC.33,"Molecular distance edge between all tertiary carbons","MDE descriptor",7.27411662111438
PaDEL,2D,MDEC.34,"Molecular distance edge between all tertiary and quaternary carbons ","MDE descriptor",0
PaDEL,2D,MDEC.44,"Molecular distance edge between all quaternary carbons ","MDE descriptor",0
PaDEL,2D,MDEN.11,"Molecular distance edge between all primary nitrogens","MDE descriptor",0
PaDEL,2D,MDEN.12,"Molecular distance edge between all primary and secondary nitrogens ","MDE descriptor",0
PaDEL,2D,MDEN.13,"Molecular distance edge between all primary and tertiary niroqens ","MDE descriptor",0
PaDEL,2D,MDEN.22,"Molecular distance edge between all secondary nitroqens ","MDE descriptor",0
PaDEL,2D,MDEN.23,"Molecular distance edge between all secondary and tertiary nitrogens ","MDE descriptor",0.666666666666667
PaDEL,2D,MDEN.33,"Molecular distance edge between all tertiary nitrogens","MDE descriptor",0.25
PaDEL,2D,MDEO.11,"Molecular distance edge between all primary oxygens ","MDE descriptor",1.44224957030741
PaDEL,2D,MDEO.12,"Molecular distance edge between all primary and secondary oxygens ","MDE descriptor",0
PaDEL,2D,MDEO.22,"Molecular distance edge between all secondary oxygens ","MDE descriptor",0
PaDEL,2D,meanI,"Mean intrinsic state values I","Electrotopological State Atom Type descriptor",2.85833333333333
PaDEL,2D,Mi,"Mean first first ionization potentials (scaled on carbon atom)","Constitutional descriptor",7.72038717948718
PaDEL,2D,MIC0,"Modified information content index (neighborhood symmetry of 0-order)","Information Content descriptor",16.2249210832645
PaDEL,2D,MIC1,"Modified information content index (neighborhood symmetry of 1-order)","Information Content descriptor",30.0217948968659
PaDEL,2D,MIC2,"Modified information content index (neighborhood symmetry of 2-order)","Information Content descriptor",32.887548129152
PaDEL,2D,MIC3,"Modified information content index (neighborhood symmetry of 3-order)","Information Content descriptor",34.221039103511
PaDEL,2D,MIC4,"Modified information content index (neighborhood symmetry of 4-order)","Information Content descriptor",36.0165931720238
PaDEL,2D,MIC5,"Modified information content index (neighborhood symmetry of 5-order)","Information Content descriptor",36.0165931720238
PaDEL,2D,minaaaC,"Minimum atom-type E-State: ::C:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaaCH,"Minimum atom-type E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaaN,"Minimum atom-type E-State: :N:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaaNH,"Minimum atom-type E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaaO,"Minimum atom-type E-State: :O:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaaS,"Minimum atom-type E-State: aSa","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaasC,"Minimum atom-type E-State: :C:-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaaSe,"Minimum atom-type E-State: aSea","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minaasN,"Minimum atom-type E-State: :N:-","Electrotopological State Atom Type descriptor",0
RDKit,2D,MinAbsEStateIndex,"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)","Topological descriptor",0.010925925925926
RDKit,2D,MinAbsPartialCharge,"Returns molecular charge descriptors","Topological descriptor",0.302091498200819
PaDEL,2D,minaOm,"Minimum atom-type E-State: :O-0.5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindCH2,"Minimum atom-type E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minddC,"Minimum atom-type E-State: =C=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minddsAs,"Minimum atom-type E-State: -=As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minddsN,"Minimum atom-type E-State: -N<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minddsP,"Minimum atom-type E-State: -=P=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minddssS,"Minimum atom-type E-State: >S==","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minddssSe,"Minimum atom-type E-State: -=Se=-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindNH,"Minimum atom-type E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindO,"Minimum atom-type E-State: =O","Electrotopological State Atom Type descriptor",11.1612065381708
PaDEL,2D,mindS,"Minimum atom-type E-State: =S","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindsCH,"Minimum atom-type E-State: =CH-","Electrotopological State Atom Type descriptor",1.38199074074074
PaDEL,2D,mindSe,"Minimum atom-type E-State: =Se","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindsN,"Minimum atom-type E-State: =N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindssC,"Minimum atom-type E-State: =C<","Electrotopological State Atom Type descriptor",-0.243796296296296
PaDEL,2D,mindssS,"Minimum atom-type E-State: >S=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindsssAs,"Minimum atom-type E-State: ->As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindssSe,"Minimum atom-type E-State: >Se=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mindsssP,"Minimum atom-type E-State: ->P=","Electrotopological State Atom Type descriptor",0
RDKit,2D,MinEStateIndex,"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)","Topological descriptor",-0.579212962962962
PaDEL,2D,minHaaCH,"Minimum atom-type H E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHaaNH,"Minimum atom-type H E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHAvin,"Minimum atom-type H E-State: HÂ on C vinyl bonded to C aromatic","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBa,"Minimum E-States for (strong) Hydrogen Bond acceptors","Electrotopological State Atom Type descriptor",2.96296296296296
PaDEL,2D,minHBd,"Minimum E-States for (strong) Hydrogen Bond donors","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,minHBint10,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint2,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint3,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint4,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4","Electrotopological State Atom Type descriptor",3.66304597912467
PaDEL,2D,minHBint5,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint6,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint7,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint8,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHBint9,"Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHCHnX,"Minimum atom-type H E-State: CHnX","Electrotopological State Atom Type descriptor",0
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",0.367782383786848
PaDEL,2D,minHCsatu,"Minimum atom-type H E-State: HÂ on C sp3 bonded to unsaturated C","Electrotopological State Atom Type descriptor",0.552083333333333
PaDEL,2D,minHdCH2,"Minimum atom-type H E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHdNH,"Minimum atom-type H E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHdsCH,"Minimum atom-type H E-State: =CH-","Electrotopological State Atom Type descriptor",0.606462585034014
PaDEL,2D,minHmisc,"Minimum atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHother,"Minimum atom-type H E-State: HÂ on aaCH, dCH2 or dsCH","Electrotopological State Atom Type descriptor",0.606462585034014
PaDEL,2D,minHsNH2,"Minimum atom-type H E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHsNH3p,"Minimum atom-type H E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHsOH,"Minimum atom-type H E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHsSH,"Minimum atom-type H E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHssNH,"Minimum atom-type H E-State: -NH-","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,minHssNH2p,"Minimum atom-type H E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHsssNHp,"Minimum atom-type H E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minHtCH,"Minimum atom-type H E-State: #CH","Electrotopological State Atom Type descriptor",0
RDKit,2D,MinPartialCharge,"Returns molecular charge descriptors","Topological descriptor",-0.371115708541205
PaDEL,2D,minsAsH2,"Minimum atom-type E-State: -AsH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsBH2,"Minimum atom-type E-State: -BH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsBr,"Minimum atom-type E-State: -Br","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsCH3,"Minimum atom-type E-State: -CH3","Electrotopological State Atom Type descriptor",1.60641912320484
PaDEL,2D,minsCl,"Minimum atom-type E-State: -Cl","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsF,"Minimum atom-type E-State: -F","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsGeH3,"Minimum atom-type E-State: -GeH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsI,"Minimum atom-type E-State: -I","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsLi,"Minimum atom-type E-State: -Li","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minSm,"Minimum atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsNH2,"Minimum atom-type E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsNH3p,"Minimum atom-type E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsOH,"Minimum atom-type E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsOm,"Minimum atom-type E-State: -O-","Electrotopological State Atom Type descriptor",11.1612065381708
PaDEL,2D,minsPbH3,"Minimum atom-type E-State: -PbH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsPH2,"Minimum atom-type E-State: -PH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssAsH,"Minimum atom-type E-State: -AsH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssBe,"Minimum atom-type E-State: -Be-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssBH,"Minimum atom-type E-State: -BH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssCH2,"Minimum atom-type E-State: -CH2-","Electrotopological State Atom Type descriptor",0.733861725245654
PaDEL,2D,minsSeH,"Minimum atom-type E-State: -SeH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssGeH2,"Minimum atom-type E-State: -GeH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsSH,"Minimum atom-type E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsSiH3,"Minimum atom-type E-State: -SiH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssNH,"Minimum atom-type E-State: -NH-","Electrotopological State Atom Type descriptor",2.96296296296296
PaDEL,2D,minssNH2p,"Minimum atom-type E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsSnH3,"Minimum atom-type E-State: -SnH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssO,"Minimum atom-type E-State: -O-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssPbH2,"Minimum atom-type E-State: -PbH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssPH,"Minimum atom-type E-State: -PH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssS,"Minimum atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssAs,"Minimum atom-type E-State: >As-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssB,"Minimum atom-type E-State: -B<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssCH,"Minimum atom-type E-State: >CH-","Electrotopological State Atom Type descriptor",-0.0328647014361303
PaDEL,2D,minssSe,"Minimum atom-type E-State: -Se-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssGeH,"Minimum atom-type E-State: >GeH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssSiH2,"Minimum atom-type E-State: -SiH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssN,"Minimum atom-type E-State: >N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssSnH2,"Minimum atom-type E-State: -SnH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssNHp,"Minimum atom-type E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssP,"Minimum atom-type E-State: >P-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssPbH,"Minimum atom-type E-State: >PbH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssBem,"Minimum atom-type E-State: >Be<-2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssBm,"Minimum atom-type E-State: >B<-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssC,"Minimum atom-type E-State: >C<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssGe,"Minimum atom-type E-State: >Ge<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssSiH,"Minimum atom-type E-State: >SiH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssSnH,"Minimum atom-type E-State: >SnH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssNp,"Minimum atom-type E-State: >N<+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssPb,"Minimum atom-type E-State: >Pb<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssssAs,"Minimum atom-type E-State: ->As<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssSi,"Minimum atom-type E-State: >Si<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssSn,"Minimum atom-type E-State: >Sn<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minsssssP,"Minimum atom-type E-State: ->P<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssssS,"Minimum atom-type E-State: >S<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minssssssSe,"Minimum atom-type E-State: >Se<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mintCH,"Minimum atom-type E-State: #CH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mintN,"Minimum atom-type E-State: #N","Electrotopological State Atom Type descriptor",0
PaDEL,2D,mintsC,"Minimum atom-type E-State: #C-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,minwHBa,"Minimum E-States for weak Hydrogen Bond acceptors","Electrotopological State Atom Type descriptor",-0.243796296296296
PaDEL,2D,minwHBd,"Minimum E-States for weak Hydrogen Bond donors","Electrotopological State Atom Type descriptor",0
PaDEL,2D,MLFER_A,"Overall or summation solute hydrogen bond acidity","MLFER descriptor",0.011
PaDEL,2D,MLFER_BH,"Overall or summation solute hydrogen bond basicity","MLFER descriptor",-0.027
PaDEL,2D,MLFER_BO,"Overall or summation solute hydrogen bond basicity","MLFER descriptor",-0.0410000000000001
PaDEL,2D,MLFER_E,"Excessive molar refraction","MLFER descriptor",1.419
PaDEL,2D,MLFER_L,"Solute gas-hexadecane partition coefficient","MLFER descriptor",9.196
PaDEL,2D,MLFER_S,"Combined dipolarity/polarizability","MLFER descriptor",0.753
PaDEL,2D,MLogP,"Mannhold LogP","Mannhold LogP descriptor",2.12
RDKit,2D,MolLogP,"Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)","Molecular property descriptor",3.72034
RDKit,2D,MolMR,"Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)","Molecular property descriptor",77.2175
RDKit,2D,MolWt,"The average molecular weight of the molecule","Molecular property descriptor",281.312
PaDEL,3D,MOMI.R,"Radius of gyration ","Moment Of Inertia descriptor",6.0911647536502
PaDEL,3D,MOMI.X,"Moment of inertia along X axis ","Moment Of Inertia descriptor",2376.00222063668
PaDEL,3D,MOMI.XY,"X/Y ","Moment Of Inertia descriptor",1.3875867858059
PaDEL,3D,MOMI.XZ,"X/Z ","Moment Of Inertia descriptor",2.11368900133331
PaDEL,3D,MOMI.Y,"Moment of inertia along Y axis ","Moment Of Inertia descriptor",1712.32692970387
PaDEL,3D,MOMI.YZ,"Y/Z ","Moment Of Inertia descriptor",1.52328418154089
PaDEL,3D,MOMI.Z,"Moment of inertia along Z axis ","Moment Of Inertia descriptor",1124.10208840464
PaDEL,2D,Mp,"Mean atomic polarizabilities (scaled on carbon atom)","Constitutional descriptor",0.627776247504991
PaDEL,2D,MPC10,"Molecular path count of order 10","Path Count descriptor",12
PaDEL,2D,MPC2,"Molecular path count of order 2","Path Count descriptor",28
PaDEL,2D,MPC3,"Molecular path count of order 3","Path Count descriptor",36
PaDEL,2D,MPC4,"Molecular path count of order 4","Path Count descriptor",45
PaDEL,2D,MPC5,"Molecular path count of order 5","Path Count descriptor",55
PaDEL,2D,MPC6,"Molecular path count of order 6","Path Count descriptor",56
PaDEL,2D,MPC7,"Molecular path count of order 7","Path Count descriptor",45
PaDEL,2D,MPC8,"Molecular path count of order 8","Path Count descriptor",26
PaDEL,2D,MPC9,"Molecular path count of order 9","Path Count descriptor",14
PaDEL,2D,Mpe,"Mean atomic Pauling electronegativities (scaled on carbon atom)","Constitutional descriptor",0.983710407239819
Pybel,2D,MR,"molar refractivity","Molecular property descriptor",82.5517
PaDEL,2D,Mse,"Mean atomic Sanderson electronegativities (scaled on carbon atom)","Constitutional descriptor",1.01914206211366
PaDEL,2D,Mv,"Mean atomic van der Waals volumes (scaled on carbon atom)","Constitutional descriptor",0.596934647481563
Pybel,2D,MW,"Molecular weight","PaDEL Weight descriptor",281.30766
PaDEL,2D,MW,"Molecular weight","PaDEL Weight descriptor",281.137556088001
PaDEL,2D,MWC10,"Molecular walk count of order 10","WalkCount descriptor",11.6593521053461
PaDEL,2D,MWC2,"Molecular walk count of order 2","WalkCount descriptor",4.57471097850338
PaDEL,2D,MWC3,"Molecular walk count of order 3","WalkCount descriptor",5.41610040220442
PaDEL,2D,MWC4,"Molecular walk count of order 4","WalkCount descriptor",6.30444880242198
PaDEL,2D,MWC5,"Molecular walk count of order 5","WalkCount descriptor",7.18159194461187
PaDEL,2D,MWC6,"Molecular walk count of order 6","WalkCount descriptor",8.07868822922987
PaDEL,2D,MWC7,"Molecular walk count of order 7","WalkCount descriptor",8.96686655418872
PaDEL,2D,MWC8,"Molecular walk count of order 8","WalkCount descriptor",9.86646043169905
PaDEL,2D,MWC9,"Molecular walk count of order 9","WalkCount descriptor",10.75877484085
PaDEL,2D,n10HeteroRing,"Number of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n10Ring,"Number of 10-membered rings","Ring Count descriptor",0
PaDEL,2D,n11HeteroRing,"Number of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n11Ring,"Number of 11-membered rings","Ring Count descriptor",0
PaDEL,2D,n12HeteroRing,"Number of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n12Ring,"Number of 12-membered rings","Ring Count descriptor",0
PaDEL,2D,n3HeteroRing,"Number of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n3Ring,"Number of 3-membered rings","Ring Count descriptor",0
PaDEL,2D,n4HeteroRing,"Number of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n4Ring,"Number of 4-membered rings","Ring Count descriptor",0
PaDEL,2D,n5HeteroRing,"Number of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n5Ring,"Number of 5-membered rings","Ring Count descriptor",0
PaDEL,2D,n6HeteroRing,"Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n6Ring,"Number of 6-membered rings","Ring Count descriptor",1
PaDEL,2D,n7HeteroRing,"Number of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n7Ring,"Number of 7-membered rings","Ring Count descriptor",0
PaDEL,2D,n8HeteroRing,"Number of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n8Ring,"Number of 8-membered rings","Ring Count descriptor",0
PaDEL,2D,n9HeteroRing,"Number of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,n9Ring,"Number of 9-membered rings","Ring Count descriptor",0
PaDEL,2D,naaaC,"Count of atom-type E-State: ::C:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naaCH,"Count of atom-type E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naaN,"Count of atom-type E-State: :N:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naaNH,"Count of atom-type E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naaO,"Count of atom-type E-State: :O:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naAromAtom,"Number of aromatic atoms","Aromatic Atoms Count descriptor",0
PaDEL,2D,naaS,"Count of atom-type E-State: aSa","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naasC,"Count of atom-type E-State: :C:-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naaSe,"Count of atom-type E-State: aSea","Electrotopological State Atom Type descriptor",0
PaDEL,2D,naasN,"Count of atom-type E-State: :N:-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nAcid,"Number of acidic groups. The list of acidic groups is defined by these SMARTS $([O;H1]-[C,S,P]=O), $([*;-;!$(*~[*;+])]), $([NH](S(=O)=O)C(F)(F)F), and $(n1nnnc1) originally presented in JOELib","Acidic Group Count descriptor",0
PaDEL,2D,naOm,"Count of atom-type E-State: :O-0.5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nAromBond,"Number of aromatic bonds","Aromatic Bonds Count descriptor",0
PaDEL,2D,nAtom,"Number of atoms","Atom Count descriptor",39
PaDEL,2D,nAtomLAC,"Number of atoms in the longest aliphatic chain","Longest Aliphatic Chain descriptor",5
PaDEL,2D,nAtomLC,"Number of atoms in the largest chain","Largest Chain descriptor",6
PaDEL,2D,nAtomP,"Number of atoms in the largest pi system","Largest Pi System descriptor",13
PaDEL,2D,nB,"Number of boron atoms","Atom Count descriptor",0
PaDEL,2D,nBase,"Number of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELib","Basic Group Count descriptor",0
PaDEL,2D,nBonds,"Number of bonds","PaDEL Bond Count descriptor",20
PaDEL,2D,nBonds2,"Total number of bonds (including bonds to hydrogens)","PaDEL Bond Count descriptor",39
PaDEL,2D,nBondsD,"Number of double bonds","PaDEL Bond Count descriptor",5
PaDEL,2D,nBondsD2,"Total number of double bonds","PaDEL Bond Count descriptor",5
PaDEL,2D,nBondsM,"Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).","PaDEL Bond Count descriptor",5
PaDEL,2D,nBondsQ,"Number of quadruple bonds","PaDEL Bond Count descriptor",0
PaDEL,2D,nBondsS,"Number of single bonds (including bonds with hydrogen)","PaDEL Bond Count descriptor",34
PaDEL,2D,nBondsS2,"Total number of single bonds","PaDEL Bond Count descriptor",34
PaDEL,2D,nBondsS3,"Total number of single bonds","PaDEL Bond Count descriptor",15
PaDEL,2D,nBondsT,"Number of triple bonds","PaDEL Bond Count descriptor",0
PaDEL,2D,nBr,"Number of bromine atoms","Atom Count descriptor",0
PaDEL,2D,nC,"Number of carbon atoms","Atom Count descriptor",13
PaDEL,2D,nCl,"Number of chlorine atoms","Atom Count descriptor",0
PaDEL,2D,ndCH2,"Count of atom-type E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nddC,"Count of atom-type E-State: =C=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nddsAs,"Count of atom-type E-State: -=As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nddsN,"Count of atom-type E-State: -N<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nddsP,"Count of atom-type E-State: -=P=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nddssS,"Count of atom-type E-State: >S==","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nddssSe,"Count of atom-type E-State: -=Se=-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndNH,"Count of atom-type E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndO,"Count of atom-type E-State: =O","Electrotopological State Atom Type descriptor",2
PaDEL,2D,ndS,"Count of atom-type E-State: =S","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndsCH,"Count of atom-type E-State: =CH-","Electrotopological State Atom Type descriptor",1
PaDEL,2D,ndSe,"Count of atom-type E-State: =Se","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndsN,"Count of atom-type E-State: =N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndssC,"Count of atom-type E-State: =C<","Electrotopological State Atom Type descriptor",5
PaDEL,2D,ndssS,"Count of atom-type E-State: >S=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndsssAs,"Count of atom-type E-State: ->As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndssSe,"Count of atom-type E-State: >Se=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,ndsssP,"Count of atom-type E-State: ->P=","Electrotopological State Atom Type descriptor",0
Pybel,1D,nF,"Number of Fluorine Atoms","Constitutional descriptor",0
PaDEL,1D,nF,"Number of Fluorine Atoms","Constitutional descriptor",0
PaDEL,2D,nF10HeteroRing,"Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF10Ring,"Number of 10-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF11HeteroRing,"Number of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF11Ring,"Number of 11-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF12HeteroRing,"Number of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF12Ring,"Number of 12-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF4HeteroRing,"Number of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF4Ring,"Number of 4-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF5HeteroRing,"Number of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF5Ring,"Number of 5-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF6HeteroRing,"Number of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF6Ring,"Number of 6-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF7HeteroRing,"Number of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF7Ring,"Number of 7-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF8HeteroRing,"Number of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF8Ring,"Number of 8-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nF9HeteroRing,"Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nF9Ring,"Number of 9-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nFG12HeteroRing,"Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nFG12Ring,"Number of >12-membered fused rings","Ring Count descriptor",0
PaDEL,2D,nFHeteroRing,"Number of fused rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nFRing,"Number of fused rings","Ring Count descriptor",0
PaDEL,2D,nG12HeteroRing,"Number of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nG12Ring,"Number of >12-membered rings","Ring Count descriptor",0
PaDEL,2D,nH,"Number of hydrogen atoms","Atom Count descriptor",19
PaDEL,2D,nHaaCH,"Count of atom-type H E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHaaNH,"Count of atom-type H E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHAvin,"Count of atom-type H E-State: HÂ on C vinyl bonded to C aromatic","Electrotopological State Atom Type descriptor",0
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",1
PaDEL,2D,nHBAcc_Lipinski,"Number of hydrogen bond acceptors","PaDEL HBond Acceptor Count descriptor",7
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",5
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,nHBint10,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint2,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint3,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint4,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4","Electrotopological State Atom Type descriptor",2
PaDEL,2D,nHBint5,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint6,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint7,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint8,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHBint9,"Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHCHnX,"Count of atom-type H E-State: CHnX","Electrotopological State Atom Type descriptor",0
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",5
PaDEL,2D,nHCsatu,"Count of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C","Electrotopological State Atom Type descriptor",2
PaDEL,2D,nHdCH2,"Count of atom-type H E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHdNH,"Count of atom-type H E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHdsCH,"Count of atom-type H E-State: =CH-","Electrotopological State Atom Type descriptor",1
PaDEL,2D,nHeavyAtom,"Number of heavy atoms (i.e. not hydrogen)","Atom Count descriptor",20
PaDEL,2D,nHeteroRing,"Number of rings containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nHmisc,"Count of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb","Electrotopological State Atom Type descriptor",0
RDKit,1D,NHOHCount,"Number of NHs or OHs","Constitutional descriptor",1
PaDEL,2D,nHother,"Count of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH","Electrotopological State Atom Type descriptor",1
PaDEL,2D,nHsNH2,"Count of atom-type H E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHsNH3p,"Count of atom-type H E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHsOH,"Count of atom-type H E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHsSH,"Count of atom-type H E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHssNH,"Count of atom-type H E-State: -NH-","Electrotopological State Atom Type descriptor",1
PaDEL,2D,nHssNH2p,"Count of atom-type H E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHsssNHp,"Count of atom-type H E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nHtCH,"Count of atom-type H E-State: #CH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nI,"Number of iodine atoms","Atom Count descriptor",0
PaDEL,2D,nN,"Number of nitrogen atoms","Atom Count descriptor",3
PaDEL,2D,nO,"Number of oxygen atoms","Atom Count descriptor",4
RDKit,1D,NOCount,"Number of Nitrogens and Oxygens","Constitutional descriptor",7
PaDEL,2D,nP,"Number of phosphorus atoms","Atom Count descriptor",0
RDKit,3D,NPR1,"Normalized principal moments ratio 1","Geometrical descriptor",0.488103519078545
RDKit,3D,NPR2,"Normalized principal moments ratio 2","Geometrical descriptor",0.681873182405853
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",6
PaDEL,2D,nRotBt,"Number of rotatable bonds, including terminal bonds","PaDEL Rotatable Bonds Count descriptor",12
PaDEL,2D,nS,"Number of sulphur atoms","Atom Count descriptor",0
PaDEL,2D,nsAsH2,"Count of atom-type E-State: -AsH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsBH2,"Count of atom-type E-State: -BH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsBr,"Count of atom-type E-State: -Br","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsCH3,"Count of atom-type E-State: -CH3","Electrotopological State Atom Type descriptor",4
PaDEL,2D,nsCl,"Count of atom-type E-State: -Cl","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsF,"Count of atom-type E-State: -F","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsGeH3,"Count of atom-type E-State: -GeH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsI,"Count of atom-type E-State: -I","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsLi,"Count of atom-type E-State: -Li","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nSm,"Count of atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsNH2,"Count of atom-type E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsNH3p,"Count of atom-type E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsOH,"Count of atom-type E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsOm,"Count of atom-type E-State: -O-","Electrotopological State Atom Type descriptor",2
PaDEL,2D,nsPbH3,"Count of atom-type E-State: -PbH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsPH2,"Count of atom-type E-State: -PH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssAsH,"Count of atom-type E-State: -AsH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssBe,"Count of atom-type E-State: -Be-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssBH,"Count of atom-type E-State: -BH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssCH2,"Count of atom-type E-State: -CH2-","Electrotopological State Atom Type descriptor",2
PaDEL,2D,nsSeH,"Count of atom-type E-State: -SeH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssGeH2,"Count of atom-type E-State: -GeH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsSH,"Count of atom-type E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsSiH3,"Count of atom-type E-State: -SiH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssNH,"Count of atom-type E-State: -NH-","Electrotopological State Atom Type descriptor",1
PaDEL,2D,nssNH2p,"Count of atom-type E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsSnH3,"Count of atom-type E-State: -SnH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssO,"Count of atom-type E-State: -O-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssPbH2,"Count of atom-type E-State: -PbH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssPH,"Count of atom-type E-State: -PH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssS,"Count of atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssAs,"Count of atom-type E-State: >As-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssB,"Count of atom-type E-State: -B<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssCH,"Count of atom-type E-State: >CH-","Electrotopological State Atom Type descriptor",1
PaDEL,2D,nssSe,"Count of atom-type E-State: -Se-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssGeH,"Count of atom-type E-State: >GeH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssSiH2,"Count of atom-type E-State: -SiH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssN,"Count of atom-type E-State: >N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssSnH2,"Count of atom-type E-State: -SnH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssNHp,"Count of atom-type E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssP,"Count of atom-type E-State: >P-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssPbH,"Count of atom-type E-State: >PbH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssBem,"Count of atom-type E-State: >Be<-2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssBm,"Count of atom-type E-State: >B<-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssC,"Count of atom-type E-State: >C<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssGe,"Count of atom-type E-State: >Ge<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssSiH,"Count of atom-type E-State: >SiH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssSnH,"Count of atom-type E-State: >SnH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssNp,"Count of atom-type E-State: >N<+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssPb,"Count of atom-type E-State: >Pb<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssssAs,"Count of atom-type E-State: ->As<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssSi,"Count of atom-type E-State: >Si<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssSn,"Count of atom-type E-State: >Sn<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nsssssP,"Count of atom-type E-State: ->P<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssssS,"Count of atom-type E-State: >S<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nssssssSe,"Count of atom-type E-State: >Se<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nT10HeteroRing,"Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT10Ring,"Number of 10-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT11HeteroRing,"Number of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT11Ring,"Number of 11-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT12HeteroRing,"Number of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT12Ring,"Number of 12-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT4HeteroRing,"Number of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT4Ring,"Number of 4-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT5HeteroRing,"Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT5Ring,"Number of 5-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT6HeteroRing,"Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT6Ring,"Number of 6-membered rings (includes counts from fused rings)","Ring Count descriptor",1
PaDEL,2D,nT7HeteroRing,"Number of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT7Ring,"Number of 7-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT8HeteroRing,"Number of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT8Ring,"Number of 8-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nT9HeteroRing,"Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nT9Ring,"Number of 9-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,ntCH,"Count of atom-type E-State: #CH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nTG12HeteroRing,"Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,nTG12Ring,"Number of >12-membered rings (includes counts from fused rings)","Ring Count descriptor",0
PaDEL,2D,nTHeteroRing,"Number of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)","Ring Count descriptor",0
PaDEL,2D,ntN,"Count of atom-type E-State: #N","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nTRing,"Number of rings (includes counts from fused rings)","Ring Count descriptor",1
PaDEL,2D,ntsC,"Count of atom-type E-State: #C-","Electrotopological State Atom Type descriptor",0
RDKit,1D,NumAliphaticCarbocycles,"The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule","Constitutional descriptor",0
RDKit,1D,NumAliphaticHeterocycles,"The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule","Constitutional descriptor",0
RDKit,1D,NumAliphaticRings,"The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule","Constitutional descriptor",0
RDKit,1D,NumAromaticCarbocycles,"The number of aromatic carbocycles for a molecule","Constitutional descriptor",1
RDKit,1D,NumAromaticHeterocycles,"The number of aromatic heterocycles for a molecule","Constitutional descriptor",0
RDKit,1D,NumAromaticRings,"The number of aromatic rings for a molecule","Constitutional descriptor",1
RDKit,1D,NumHAcceptors,"Number of Hydrogen Bond Acceptors","Constitutional descriptor",5
RDKit,1D,NumHDonors,"Number of Hydrogen Bond Donors","Constitutional descriptor",1
RDKit,1D,NumHeteroatoms,"Number of Heteroatoms","Constitutional descriptor",7
RDKit,1D,NumRadicalElectrons,"The number of radical electrons the molecule has (says nothing about spin state)","Constitutional descriptor",0
RDKit,1D,NumRotatableBonds,"Number of Rotatable Bonds","Constitutional descriptor",6
RDKit,1D,NumSaturatedCarbocycles,"The number of saturated carbocycles for a molecule","Constitutional descriptor",0
RDKit,1D,NumSaturatedHeterocycles,"The number of saturated heterocycles for a molecule","Constitutional descriptor",0
RDKit,1D,NumSaturatedRings,"The number of saturated rings for a molecule","Constitutional descriptor",0
RDKit,1D,NumValenceElectrons,"The number of valence electrons the molecule has","Constitutional descriptor",110
PaDEL,2D,nwHBa,"Count of E-States for weak Hydrogen Bond acceptors","Electrotopological State Atom Type descriptor",6
PaDEL,2D,nwHBd,"Count of E-States for weak Hydrogen Bond donors","Electrotopological State Atom Type descriptor",0
PaDEL,2D,nX,"Number of halogen atoms (F, Cl, Br, I, At, Uus)","Atom Count descriptor",0
PaDEL,3D,P1e,"1st component shape directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",0.656501436451092
PaDEL,3D,P1i,"1st component shape directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",0.670519465558781
PaDEL,3D,P1m,"1st component shape directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",0.566290220112132
PaDEL,3D,P1p,"1st component shape directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",0.694072771580322
PaDEL,3D,P1s,"1st component shape directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",0.656953661501604
PaDEL,3D,P1u,"1st component shape directional WHIM index / unweighted","PaDEL WHIM descriptor",0.677068166760472
PaDEL,3D,P1v,"1st component shape directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.661173674726225
PaDEL,3D,P2e,"2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",0.221907180338857
PaDEL,3D,P2i,"2nd component shape directional WHIM index / weighted by relative first ionization potential","PaDEL WHIM descriptor",0.2055516423949
PaDEL,3D,P2m,"2nd component shape directional WHIM index / weighted by relative mass","PaDEL WHIM descriptor",0.340084731081219
PaDEL,3D,P2p,"2nd component shape directional WHIM index / weighted by relative polarizabilities","PaDEL WHIM descriptor",0.190809473292682
PaDEL,3D,P2s,"2nd component shape directional WHIM index / weighted by relative I-state","PaDEL WHIM descriptor",0.221579890007255
PaDEL,3D,P2u,"2nd component shape directional WHIM index / unweighted","PaDEL WHIM descriptor",0.200397568002644
PaDEL,3D,P2v,"2nd component shape directional WHIM index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",0.228703147496479
RDKit,3D,PBF,"Plane of Best Fit","Geometrical descriptor",0.568283183684353
RDKit,2D,PEOE_VSA1,"MOE Charge VSA Descriptor 1","MOE-type descriptor",5.31678860400633
RDKit,2D,PEOE_VSA10,"MOE Charge VSA Descriptor 10","MOE-type descriptor",0
RDKit,2D,PEOE_VSA11,"MOE Charge VSA Descriptor 11","MOE-type descriptor",5.68738627468356
RDKit,2D,PEOE_VSA12,"MOE Charge VSA Descriptor 12","MOE-type descriptor",0
RDKit,2D,PEOE_VSA13,"MOE Charge VSA Descriptor 13","MOE-type descriptor",5.68738627468356
RDKit,2D,PEOE_VSA14,"MOE Charge VSA Descriptor 14","MOE-type descriptor",5.68738627468356
RDKit,2D,PEOE_VSA2,"MOE Charge VSA Descriptor 2","MOE-type descriptor",20.2286365375311
RDKit,2D,PEOE_VSA3,"MOE Charge VSA Descriptor 3","MOE-type descriptor",0
RDKit,2D,PEOE_VSA4,"MOE Charge VSA Descriptor 4","MOE-type descriptor",0
RDKit,2D,PEOE_VSA5,"MOE Charge VSA Descriptor 5","MOE-type descriptor",0
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",32.2525691369303
RDKit,2D,PEOE_VSA8,"MOE Charge VSA Descriptor 8","MOE-type descriptor",17.6716593893066
RDKit,2D,PEOE_VSA9,"MOE Charge VSA Descriptor 9","MOE-type descriptor",9.84662209763534
PaDEL,2D,PetitjeanNumber,"Petitjean number","Petitjean Number descriptor",0.5
PaDEL,2D,piPC1,"Conventional bond order ID number of order 1","Path Count descriptor",3.25809653802148
PaDEL,2D,piPC10,"Conventional bond order ID number of order 10","Path Count descriptor",4.57471097850338
PaDEL,2D,piPC2,"Conventional bond order ID number of order 2","Path Count descriptor",3.78418963391826
PaDEL,2D,piPC3,"Conventional bond order ID number of order 3","Path Count descriptor",4.27666611901606
PaDEL,2D,piPC4,"Conventional bond order ID number of order 4","Path Count descriptor",4.77068462446567
PaDEL,2D,piPC5,"Conventional bond order ID number of order 5","Path Count descriptor",5.2257466737132
PaDEL,2D,piPC6,"Conventional bond order ID number of order 6","Path Count descriptor",5.40717177146012
PaDEL,2D,piPC7,"Conventional bond order ID number of order 7","Path Count descriptor",5.40717177146012
PaDEL,2D,piPC8,"Conventional bond order ID number of order 8","Path Count descriptor",5.05624580534831
PaDEL,2D,piPC9,"Conventional bond order ID number of order 9","Path Count descriptor",4.53259949315326
RDKit,3D,PMI1,"First Principal moment of Inertia","Geometrical descriptor",1025.35649002958
RDKit,3D,PMI2,"Second Principal moment of Inertia","Geometrical descriptor",1432.40740053844
RDKit,3D,PMI3,"Third Principal moment of Inertia","Geometrical descriptor",2100.69472960423
PaDEL,3D,PNSA.1,"Partial negative surface area -- sum of surface area on negative parts of molecule","CPSA descriptor",178.975617177153
PaDEL,3D,PNSA.2,"Partial negative surface area * total negative charge on the molecule","CPSA descriptor",-207.254607346265
PaDEL,3D,PNSA.3,"Charge weighted partial negative surface area","CPSA descriptor",-18.3603986778726
PaDEL,3D,PPSA.1,"Partial positive surface area -- sum of surface area on positive parts of molecule","CPSA descriptor",402.258130020511
PaDEL,3D,PPSA.2,"Partial positive surface area * total positive charge on the molecule ","CPSA descriptor",465.816808480247
PaDEL,3D,PPSA.3,"Charge weighted partial positive surface area","CPSA descriptor",15.4074810062061
RDKit,2D,qed,"Quantitative estimation of drug-likeness","Topological descriptor",0.632478743900392
PaDEL,2D,R_TpiPCTPC,"Ratio of total conventional bond order (up to order 10) with total path count (up to order 10)","Path Count descriptor",3.49859943977591
RDKit,3D,RadiusOfGyration,"Radius of gyration","Geometrical descriptor",2.9485656131208
PaDEL,3D,RDF100e,"Radial distribution function - 100 / weighted by relative Sanderson electronegativities","RDF descriptor",1.20676169437221
PaDEL,3D,RDF100i,"Radial distribution function - 100 / weighted by relative first ionization potential","RDF descriptor",1.97528917044622
PaDEL,3D,RDF100m,"Radial distribution function - 100 / weighted by relative mass","RDF descriptor",0.009539637385444
PaDEL,3D,RDF100p,"Radial distribution function - 100 / weighted by relative polarizabilities","RDF descriptor",0.215925489137755
PaDEL,3D,RDF100s,"Radial distribution function - 100 / weighted by relative I-state","RDF descriptor",0.445518158742113
PaDEL,3D,RDF100u,"Radial distribution function - 100 / unweighted","RDF descriptor",1.35441731427125
PaDEL,3D,RDF100v,"Radial distribution function - 100 / weighted by relative van der Waals volumes","RDF descriptor",0.099407506929602
PaDEL,3D,RDF105e,"Radial distribution function - 105 / weighted by relative Sanderson electronegativities","RDF descriptor",3.07424855437341e-06
PaDEL,3D,RDF105i,"Radial distribution function - 105 / weighted by relative first ionization potential","RDF descriptor",5.03209112155475e-06
PaDEL,3D,RDF105m,"Radial distribution function - 105 / weighted by relative mass","RDF descriptor",2.43014831066721e-08
PaDEL,3D,RDF105p,"Radial distribution function - 105 / weighted by relative polarizabilities","RDF descriptor",5.50071533427939e-07
PaDEL,3D,RDF105s,"Radial distribution function - 105 / weighted by relative I-state","RDF descriptor",1.13496230445933e-06
PaDEL,3D,RDF105u,"Radial distribution function - 105 / unweighted","RDF descriptor",3.4504047967258e-06
PaDEL,3D,RDF105v,"Radial distribution function - 105 / weighted by relative van der Waals volumes","RDF descriptor",2.53240190513484e-07
PaDEL,3D,RDF10e,"Radial distribution function - 010 / weighted by relative Sanderson electronegativities","RDF descriptor",8.06783706074673
PaDEL,3D,RDF10i,"Radial distribution function - 010 / weighted by relative first ionization potential","RDF descriptor",10.4689120663813
PaDEL,3D,RDF10m,"Radial distribution function - 010 / weighted by relative mass","RDF descriptor",0.727275634565441
PaDEL,3D,RDF10p,"Radial distribution function - 010 / weighted by relative polarizabilities","RDF descriptor",3.21450195632438
PaDEL,3D,RDF10s,"Radial distribution function - 010 / weighted by relative I-state","RDF descriptor",5.34014854745752
PaDEL,3D,RDF10u,"Radial distribution function - 010 / unweighted","RDF descriptor",8.38413465939006
PaDEL,3D,RDF10v,"Radial distribution function - 010 / weighted by relative van der Waals volumes","RDF descriptor",2.20947607396712
PaDEL,3D,RDF110e,"Radial distribution function - 110 / weighted by relative Sanderson electronegativities","RDF descriptor",1.52990508891337e-32
PaDEL,3D,RDF110i,"Radial distribution function - 110 / weighted by relative first ionization potential","RDF descriptor",2.50422881513284e-32
PaDEL,3D,RDF110m,"Radial distribution function - 110 / weighted by relative mass","RDF descriptor",1.20936749307889e-34
PaDEL,3D,RDF110p,"Radial distribution function - 110 / weighted by relative polarizabilities","RDF descriptor",2.73744046186698e-33
PaDEL,3D,RDF110s,"Radial distribution function - 110 / weighted by relative I-state","RDF descriptor",5.64815945947831e-33
PaDEL,3D,RDF110u,"Radial distribution function - 110 / unweighted","RDF descriptor",1.71709989090254e-32
PaDEL,3D,RDF110v,"Radial distribution function - 110 / weighted by relative van der Waals volumes","RDF descriptor",1.26025417051204e-33
PaDEL,3D,RDF115e,"Radial distribution function - 115 / weighted by relative Sanderson electronegativities","RDF descriptor",1.52976728727562e-80
PaDEL,3D,RDF115i,"Radial distribution function - 115 / weighted by relative first ionization potential","RDF descriptor",2.5040032541915e-80
PaDEL,3D,RDF115m,"Radial distribution function - 115 / weighted by relative mass","RDF descriptor",1.20925856290905e-82
PaDEL,3D,RDF115p,"Radial distribution function - 115 / weighted by relative polarizabilities","RDF descriptor",2.73719389508214e-81
PaDEL,3D,RDF115s,"Radial distribution function - 115 / weighted by relative I-state","RDF descriptor",5.64765071836135e-81
PaDEL,3D,RDF115u,"Radial distribution function - 115 / unweighted","RDF descriptor",1.71694522825134e-80
PaDEL,3D,RDF115v,"Radial distribution function - 115 / weighted by relative van der Waals volumes","RDF descriptor",1.2601406568765e-81
PaDEL,3D,RDF120e,"Radial distribution function - 120 / weighted by relative Sanderson electronegativities","RDF descriptor",2.95214699324504e-150
PaDEL,3D,RDF120i,"Radial distribution function - 120 / weighted by relative first ionization potential","RDF descriptor",4.83222888829194e-150
PaDEL,3D,RDF120m,"Radial distribution function - 120 / weighted by relative mass","RDF descriptor",2.33362882069825e-152
PaDEL,3D,RDF120p,"Radial distribution function - 120 / weighted by relative polarizabilities","RDF descriptor",5.28224050449284e-151
PaDEL,3D,RDF120s,"Radial distribution function - 120 / weighted by relative I-state","RDF descriptor",1.08988440436592e-150
PaDEL,3D,RDF120u,"Radial distribution function - 120 / unweighted","RDF descriptor",3.31336323851942e-150
PaDEL,3D,RDF120v,"Radial distribution function - 120 / weighted by relative van der Waals volumes","RDF descriptor",2.43182115489539e-151
PaDEL,3D,RDF125e,"Radial distribution function - 125 / weighted by relative Sanderson electronegativities","RDF descriptor",1.09883048065371e-241
PaDEL,3D,RDF125i,"Radial distribution function - 125 / weighted by relative first ionization potential","RDF descriptor",1.79862330842611e-241
PaDEL,3D,RDF125m,"Radial distribution function - 125 / weighted by relative mass","RDF descriptor",8.68609349257551e-244
PaDEL,3D,RDF125p,"Radial distribution function - 125 / weighted by relative polarizabilities","RDF descriptor",1.96612393819192e-242
PaDEL,3D,RDF125s,"Radial distribution function - 125 / weighted by relative I-state","RDF descriptor",4.05670248346942e-242
PaDEL,3D,RDF125u,"Radial distribution function - 125 / unweighted","RDF descriptor",1.23328022903107e-241
PaDEL,3D,RDF125v,"Radial distribution function - 125 / weighted by relative van der Waals volumes","RDF descriptor",9.05157912059212e-243
PaDEL,3D,RDF130e,"Radial distribution function - 130 / weighted by relative Sanderson electronegativities","RDF descriptor",0
PaDEL,3D,RDF130i,"Radial distribution function - 130 / weighted by relative first ionization potential","RDF descriptor",0
PaDEL,3D,RDF130m,"Radial distribution function - 130 / weighted by relative mass","RDF descriptor",0
PaDEL,3D,RDF130p,"Radial distribution function - 130 / weighted by relative polarizabilities","RDF descriptor",0
PaDEL,3D,RDF130s,"Radial distribution function - 130 / weighted by relative I-state","RDF descriptor",0
PaDEL,3D,RDF130u,"Radial distribution function - 130 / unweighted","RDF descriptor",0
PaDEL,3D,RDF130v,"Radial distribution function - 130 / weighted by relative van der Waals volumes","RDF descriptor",0
PaDEL,3D,RDF135e,"Radial distribution function - 135 / weighted by relative Sanderson electronegativities","RDF descriptor",0
PaDEL,3D,RDF135i,"Radial distribution function - 135 / weighted by relative first ionization potential","RDF descriptor",0
PaDEL,3D,RDF135m,"Radial distribution function - 135 / weighted by relative mass","RDF descriptor",0
PaDEL,3D,RDF135p,"Radial distribution function - 135 / weighted by relative polarizabilities","RDF descriptor",0
PaDEL,3D,RDF135s,"Radial distribution function - 135 / weighted by relative I-state","RDF descriptor",0
PaDEL,3D,RDF135u,"Radial distribution function - 135 / unweighted","RDF descriptor",0
PaDEL,3D,RDF135v,"Radial distribution function - 135 / weighted by relative van der Waals volumes","RDF descriptor",0
PaDEL,3D,RDF140e,"Radial distribution function - 140 / weighted by relative Sanderson electronegativities","RDF descriptor",0
PaDEL,3D,RDF140i,"Radial distribution function - 140 / weighted by relative first ionization potential","RDF descriptor",0
PaDEL,3D,RDF140m,"Radial distribution function - 140 / weighted by relative mass","RDF descriptor",0
PaDEL,3D,RDF140p,"Radial distribution function - 140 / weighted by relative polarizabilities","RDF descriptor",0
PaDEL,3D,RDF140s,"Radial distribution function - 140 / weighted by relative I-state","RDF descriptor",0
PaDEL,3D,RDF140u,"Radial distribution function - 140 / unweighted","RDF descriptor",0
PaDEL,3D,RDF140v,"Radial distribution function - 140 / weighted by relative van der Waals volumes","RDF descriptor",0
PaDEL,3D,RDF145e,"Radial distribution function - 145 / weighted by relative Sanderson electronegativities","RDF descriptor",0
PaDEL,3D,RDF145i,"Radial distribution function - 145 / weighted by relative first ionization potential","RDF descriptor",0
PaDEL,3D,RDF145m,"Radial distribution function - 145 / weighted by relative mass","RDF descriptor",0
PaDEL,3D,RDF145p,"Radial distribution function - 145 / weighted by relative polarizabilities","RDF descriptor",0
PaDEL,3D,RDF145s,"Radial distribution function - 145 / weighted by relative I-state","RDF descriptor",0
PaDEL,3D,RDF145u,"Radial distribution function - 145 / unweighted","RDF descriptor",0
PaDEL,3D,RDF145v,"Radial distribution function - 145 / weighted by relative van der Waals volumes","RDF descriptor",0
PaDEL,3D,RDF150e,"Radial distribution function - 150 / weighted by relative Sanderson electronegativities","RDF descriptor",0
PaDEL,3D,RDF150i,"Radial distribution function - 150 / weighted by relative first ionization potential","RDF descriptor",0
PaDEL,3D,RDF150m,"Radial distribution function - 150 / weighted by relative mass","RDF descriptor",0
PaDEL,3D,RDF150p,"Radial distribution function - 150 / weighted by relative polarizabilities","RDF descriptor",0
PaDEL,3D,RDF150s,"Radial distribution function - 150 / weighted by relative I-state","RDF descriptor",0
PaDEL,3D,RDF150u,"Radial distribution function - 150 / unweighted","RDF descriptor",0
PaDEL,3D,RDF150v,"Radial distribution function - 150 / weighted by relative van der Waals volumes","RDF descriptor",0
PaDEL,3D,RDF155e,"Radial distribution function - 155 / weighted by relative Sanderson electronegativities","RDF descriptor",0
PaDEL,3D,RDF155i,"Radial distribution function - 155 / weighted by relative first ionization potential","RDF descriptor",0
PaDEL,3D,RDF155m,"Radial distribution function - 155 / weighted by relative mass","RDF descriptor",0
PaDEL,3D,RDF155p,"Radial distribution function - 155 / weighted by relative polarizabilities","RDF descriptor",0
PaDEL,3D,RDF155s,"Radial distribution function - 155 / weighted by relative I-state","RDF descriptor",0
PaDEL,3D,RDF155u,"Radial distribution function - 155 / unweighted","RDF descriptor",0
PaDEL,3D,RDF155v,"Radial distribution function - 155 / weighted by relative van der Waals volumes","RDF descriptor",0
PaDEL,3D,RDF15e,"Radial distribution function - 015 / weighted by relative Sanderson electronegativities","RDF descriptor",10.4540679655096
PaDEL,3D,RDF15i,"Radial distribution function - 015 / weighted by relative first ionization potential","RDF descriptor",10.7463071775746
PaDEL,3D,RDF15m,"Radial distribution function - 015 / weighted by relative mass","RDF descriptor",10.4360059219866
PaDEL,3D,RDF15p,"Radial distribution function - 015 / weighted by relative polarizabilities","RDF descriptor",9.33061075227146
PaDEL,3D,RDF15s,"Radial distribution function - 015 / weighted by relative I-state","RDF descriptor",9.88263241775904
PaDEL,3D,RDF15u,"Radial distribution function - 015 / unweighted","RDF descriptor",10.0990877852258
PaDEL,3D,RDF15v,"Radial distribution function - 015 / weighted by relative van der Waals volumes","RDF descriptor",9.54514372570054
PaDEL,3D,RDF20e,"Radial distribution function - 020 / weighted by relative Sanderson electronegativities","RDF descriptor",4.63565506036299
PaDEL,3D,RDF20i,"Radial distribution function - 020 / weighted by relative first ionization potential","RDF descriptor",5.96454660995893
PaDEL,3D,RDF20m,"Radial distribution function - 020 / weighted by relative mass","RDF descriptor",0.47422402039016
PaDEL,3D,RDF20p,"Radial distribution function - 020 / weighted by relative polarizabilities","RDF descriptor",1.767733526632
PaDEL,3D,RDF20s,"Radial distribution function - 020 / weighted by relative I-state","RDF descriptor",3.74421046499482
PaDEL,3D,RDF20u,"Radial distribution function - 020 / unweighted","RDF descriptor",4.75555926163469
PaDEL,3D,RDF20v,"Radial distribution function - 020 / weighted by relative van der Waals volumes","RDF descriptor",1.23273434320077
PaDEL,3D,RDF25e,"Radial distribution function - 025 / weighted by relative Sanderson electronegativities","RDF descriptor",33.3068226445343
PaDEL,3D,RDF25i,"Radial distribution function - 025 / weighted by relative first ionization potential","RDF descriptor",40.5670230019157
PaDEL,3D,RDF25m,"Radial distribution function - 025 / weighted by relative mass","RDF descriptor",21.1536046482364
PaDEL,3D,RDF25p,"Radial distribution function - 025 / weighted by relative polarizabilities","RDF descriptor",18.1486773548012
PaDEL,3D,RDF25s,"Radial distribution function - 025 / weighted by relative I-state","RDF descriptor",36.6158387016055
PaDEL,3D,RDF25u,"Radial distribution function - 025 / unweighted","RDF descriptor",32.19013140491
PaDEL,3D,RDF25v,"Radial distribution function - 025 / weighted by relative van der Waals volumes","RDF descriptor",18.0821997082038
PaDEL,3D,RDF30e,"Radial distribution function - 030 / weighted by relative Sanderson electronegativities","RDF descriptor",16.4607509155202
PaDEL,3D,RDF30i,"Radial distribution function - 030 / weighted by relative first ionization potential","RDF descriptor",21.2306039334744
PaDEL,3D,RDF30m,"Radial distribution function - 030 / weighted by relative mass","RDF descriptor",5.97446089439581
PaDEL,3D,RDF30p,"Radial distribution function - 030 / weighted by relative polarizabilities","RDF descriptor",6.41892407596264
PaDEL,3D,RDF30s,"Radial distribution function - 030 / weighted by relative I-state","RDF descriptor",15.6408818203396
PaDEL,3D,RDF30u,"Radial distribution function - 030 / unweighted","RDF descriptor",16.3673803572887
PaDEL,3D,RDF30v,"Radial distribution function - 030 / weighted by relative van der Waals volumes","RDF descriptor",5.77489480802047
PaDEL,3D,RDF35e,"Radial distribution function - 035 / weighted by relative Sanderson electronegativities","RDF descriptor",20.7455657203238
PaDEL,3D,RDF35i,"Radial distribution function - 035 / weighted by relative first ionization potential","RDF descriptor",25.4220188597342
PaDEL,3D,RDF35m,"Radial distribution function - 035 / weighted by relative mass","RDF descriptor",7.07716244704962
PaDEL,3D,RDF35p,"Radial distribution function - 035 / weighted by relative polarizabilities","RDF descriptor",7.22515890189913
PaDEL,3D,RDF35s,"Radial distribution function - 035 / weighted by relative I-state","RDF descriptor",24.6747072367682
PaDEL,3D,RDF35u,"Radial distribution function - 035 / unweighted","RDF descriptor",19.2654223189724
PaDEL,3D,RDF35v,"Radial distribution function - 035 / weighted by relative van der Waals volumes","RDF descriptor",6.76697914315403
PaDEL,3D,RDF40e,"Radial distribution function - 040 / weighted by relative Sanderson electronegativities","RDF descriptor",23.2177944859194
PaDEL,3D,RDF40i,"Radial distribution function - 040 / weighted by relative first ionization potential","RDF descriptor",26.8272977326638
PaDEL,3D,RDF40m,"Radial distribution function - 040 / weighted by relative mass","RDF descriptor",9.8005834022311
PaDEL,3D,RDF40p,"Radial distribution function - 040 / weighted by relative polarizabilities","RDF descriptor",7.71191466809736
PaDEL,3D,RDF40s,"Radial distribution function - 040 / weighted by relative I-state","RDF descriptor",39.1864232955022
PaDEL,3D,RDF40u,"Radial distribution function - 040 / unweighted","RDF descriptor",20.4678986929343
PaDEL,3D,RDF40v,"Radial distribution function - 040 / weighted by relative van der Waals volumes","RDF descriptor",7.86311866063189
PaDEL,3D,RDF45e,"Radial distribution function - 045 / weighted by relative Sanderson electronegativities","RDF descriptor",16.4384453013899
PaDEL,3D,RDF45i,"Radial distribution function - 045 / weighted by relative first ionization potential","RDF descriptor",21.9458024837451
PaDEL,3D,RDF45m,"Radial distribution function - 045 / weighted by relative mass","RDF descriptor",2.80551830906428
PaDEL,3D,RDF45p,"Radial distribution function - 045 / weighted by relative polarizabilities","RDF descriptor",5.62011444197853
PaDEL,3D,RDF45s,"Radial distribution function - 045 / weighted by relative I-state","RDF descriptor",13.9772480886522
PaDEL,3D,RDF45u,"Radial distribution function - 045 / unweighted","RDF descriptor",16.3883800372566
PaDEL,3D,RDF45v,"Radial distribution function - 045 / weighted by relative van der Waals volumes","RDF descriptor",4.42844939019398
PaDEL,3D,RDF50e,"Radial distribution function - 050 / weighted by relative Sanderson electronegativities","RDF descriptor",30.1970375883712
PaDEL,3D,RDF50i,"Radial distribution function - 050 / weighted by relative first ionization potential","RDF descriptor",35.5938387800464
PaDEL,3D,RDF50m,"Radial distribution function - 050 / weighted by relative mass","RDF descriptor",16.7942175828134
PaDEL,3D,RDF50p,"Radial distribution function - 050 / weighted by relative polarizabilities","RDF descriptor",11.0432499434194
PaDEL,3D,RDF50s,"Radial distribution function - 050 / weighted by relative I-state","RDF descriptor",50.7210011835144
PaDEL,3D,RDF50u,"Radial distribution function - 050 / unweighted","RDF descriptor",26.9142142111344
PaDEL,3D,RDF50v,"Radial distribution function - 050 / weighted by relative van der Waals volumes","RDF descriptor",11.76347967635
PaDEL,3D,RDF55e,"Radial distribution function - 055 / weighted by relative Sanderson electronegativities","RDF descriptor",16.2333941129096
PaDEL,3D,RDF55i,"Radial distribution function - 055 / weighted by relative first ionization potential","RDF descriptor",21.9928551024925
PaDEL,3D,RDF55m,"Radial distribution function - 055 / weighted by relative mass","RDF descriptor",2.05656640703233
PaDEL,3D,RDF55p,"Radial distribution function - 055 / weighted by relative polarizabilities","RDF descriptor",4.68698726082437
PaDEL,3D,RDF55s,"Radial distribution function - 055 / weighted by relative I-state","RDF descriptor",14.0974016572332
PaDEL,3D,RDF55u,"Radial distribution function - 055 / unweighted","RDF descriptor",15.9749072096514
PaDEL,3D,RDF55v,"Radial distribution function - 055 / weighted by relative van der Waals volumes","RDF descriptor",3.53759484018015
PaDEL,3D,RDF60e,"Radial distribution function - 060 / weighted by relative Sanderson electronegativities","RDF descriptor",21.4223162580502
PaDEL,3D,RDF60i,"Radial distribution function - 060 / weighted by relative first ionization potential","RDF descriptor",24.7076432645338
PaDEL,3D,RDF60m,"Radial distribution function - 060 / weighted by relative mass","RDF descriptor",9.80459563886378
PaDEL,3D,RDF60p,"Radial distribution function - 060 / weighted by relative polarizabilities","RDF descriptor",6.29984421001252
PaDEL,3D,RDF60s,"Radial distribution function - 060 / weighted by relative I-state","RDF descriptor",40.1047771879119
PaDEL,3D,RDF60u,"Radial distribution function - 060 / unweighted","RDF descriptor",17.9666556690427
PaDEL,3D,RDF60v,"Radial distribution function - 060 / weighted by relative van der Waals volumes","RDF descriptor",7.01634974427199
PaDEL,3D,RDF65e,"Radial distribution function - 065 / weighted by relative Sanderson electronegativities","RDF descriptor",10.8127643190847
PaDEL,3D,RDF65i,"Radial distribution function - 065 / weighted by relative first ionization potential","RDF descriptor",13.1456145850341
PaDEL,3D,RDF65m,"Radial distribution function - 065 / weighted by relative mass","RDF descriptor",4.13817585469413
PaDEL,3D,RDF65p,"Radial distribution function - 065 / weighted by relative polarizabilities","RDF descriptor",5.36147120958196
PaDEL,3D,RDF65s,"Radial distribution function - 065 / weighted by relative I-state","RDF descriptor",11.3791735507164
PaDEL,3D,RDF65u,"Radial distribution function - 065 / unweighted","RDF descriptor",10.8593004778988
PaDEL,3D,RDF65v,"Radial distribution function - 065 / weighted by relative van der Waals volumes","RDF descriptor",4.73914952890286
PaDEL,3D,RDF70e,"Radial distribution function - 070 / weighted by relative Sanderson electronegativities","RDF descriptor",14.565806924281
PaDEL,3D,RDF70i,"Radial distribution function - 070 / weighted by relative first ionization potential","RDF descriptor",18.4548335003631
PaDEL,3D,RDF70m,"Radial distribution function - 070 / weighted by relative mass","RDF descriptor",3.42828890654858
PaDEL,3D,RDF70p,"Radial distribution function - 070 / weighted by relative polarizabilities","RDF descriptor",4.51058337733793
PaDEL,3D,RDF70s,"Radial distribution function - 070 / weighted by relative I-state","RDF descriptor",26.7020050888502
PaDEL,3D,RDF70u,"Radial distribution function - 070 / unweighted","RDF descriptor",13.8948916968524
PaDEL,3D,RDF70v,"Radial distribution function - 070 / weighted by relative van der Waals volumes","RDF descriptor",3.74620298995175
PaDEL,3D,RDF75e,"Radial distribution function - 075 / weighted by relative Sanderson electronegativities","RDF descriptor",9.6429213476273
PaDEL,3D,RDF75i,"Radial distribution function - 075 / weighted by relative first ionization potential","RDF descriptor",13.3736463144334
PaDEL,3D,RDF75m,"Radial distribution function - 075 / weighted by relative mass","RDF descriptor",1.55139315436777
PaDEL,3D,RDF75p,"Radial distribution function - 075 / weighted by relative polarizabilities","RDF descriptor",3.79420594914883
PaDEL,3D,RDF75s,"Radial distribution function - 075 / weighted by relative I-state","RDF descriptor",5.98255452504724
PaDEL,3D,RDF75u,"Radial distribution function - 075 / unweighted","RDF descriptor",10.3870192525222
PaDEL,3D,RDF75v,"Radial distribution function - 075 / weighted by relative van der Waals volumes","RDF descriptor",2.78010031045375
PaDEL,3D,RDF80e,"Radial distribution function - 080 / weighted by relative Sanderson electronegativities","RDF descriptor",5.64594722792632
PaDEL,3D,RDF80i,"Radial distribution function - 080 / weighted by relative first ionization potential","RDF descriptor",7.97182862458724
PaDEL,3D,RDF80m,"Radial distribution function - 080 / weighted by relative mass","RDF descriptor",0.783205744568556
PaDEL,3D,RDF80p,"Radial distribution function - 080 / weighted by relative polarizabilities","RDF descriptor",2.08259794081457
PaDEL,3D,RDF80s,"Radial distribution function - 080 / weighted by relative I-state","RDF descriptor",3.24152728497522
PaDEL,3D,RDF80u,"Radial distribution function - 080 / unweighted","RDF descriptor",6.10774947738921
PaDEL,3D,RDF80v,"Radial distribution function - 080 / weighted by relative van der Waals volumes","RDF descriptor",1.48608402577137
PaDEL,3D,RDF85e,"Radial distribution function - 085 / weighted by relative Sanderson electronegativities","RDF descriptor",6.51032304575901
PaDEL,3D,RDF85i,"Radial distribution function - 085 / weighted by relative first ionization potential","RDF descriptor",10.1202405129028
PaDEL,3D,RDF85m,"Radial distribution function - 085 / weighted by relative mass","RDF descriptor",0.287915218758198
PaDEL,3D,RDF85p,"Radial distribution function - 085 / weighted by relative polarizabilities","RDF descriptor",1.58336424592193
PaDEL,3D,RDF85s,"Radial distribution function - 085 / weighted by relative I-state","RDF descriptor",2.77779974605097
PaDEL,3D,RDF85u,"Radial distribution function - 085 / unweighted","RDF descriptor",7.21110505245708
PaDEL,3D,RDF85v,"Radial distribution function - 085 / weighted by relative van der Waals volumes","RDF descriptor",0.918227695895982
PaDEL,3D,RDF90e,"Radial distribution function - 090 / weighted by relative Sanderson electronegativities","RDF descriptor",3.29602184463422
PaDEL,3D,RDF90i,"Radial distribution function - 090 / weighted by relative first ionization potential","RDF descriptor",4.9401212940439
PaDEL,3D,RDF90m,"Radial distribution function - 090 / weighted by relative mass","RDF descriptor",0.129161101963481
PaDEL,3D,RDF90p,"Radial distribution function - 090 / weighted by relative polarizabilities","RDF descriptor",0.900413552327588
PaDEL,3D,RDF90s,"Radial distribution function - 090 / weighted by relative I-state","RDF descriptor",1.63403803982304
PaDEL,3D,RDF90u,"Radial distribution function - 090 / unweighted","RDF descriptor",3.6191975339521
PaDEL,3D,RDF90v,"Radial distribution function - 090 / weighted by relative van der Waals volumes","RDF descriptor",0.531974738644336
PaDEL,3D,RDF95e,"Radial distribution function - 095 / weighted by relative Sanderson electronegativities","RDF descriptor",0.390562489603682
PaDEL,3D,RDF95i,"Radial distribution function - 095 / weighted by relative first ionization potential","RDF descriptor",0.603631050860612
PaDEL,3D,RDF95m,"Radial distribution function - 095 / weighted by relative mass","RDF descriptor",0.011168830714698
PaDEL,3D,RDF95p,"Radial distribution function - 095 / weighted by relative polarizabilities","RDF descriptor",0.094232875650122
PaDEL,3D,RDF95s,"Radial distribution function - 095 / weighted by relative I-state","RDF descriptor",0.176890103451317
PaDEL,3D,RDF95u,"Radial distribution function - 095 / unweighted","RDF descriptor",0.43207096376472
PaDEL,3D,RDF95v,"Radial distribution function - 095 / weighted by relative van der Waals volumes","RDF descriptor",0.052588109318467
PaDEL,3D,RHSA,"THSA / total molecular surface area ","CPSA descriptor",0.999087899209484
RDKit,1D,RingCount,"The number of rings for a molecule","Constitutional descriptor",1
PaDEL,3D,RNCG,"Relative negative charge -- most negative charge / total negative charge","CPSA descriptor",0.243098299648997
PaDEL,3D,RNCS,"Relative negative charge surface area -- most negative surface area * RNCG","CPSA descriptor",0.128877046696821
PaDEL,2D,RotBFrac,"Fraction of rotatable bonds, excluding terminal bonds","PaDEL Rotatable Bonds Count descriptor",0.3
PaDEL,2D,RotBtFrac,"Fraction of rotatable bonds, including terminal bonds","PaDEL Rotatable Bonds Count descriptor",0.6
PaDEL,3D,RPCG,"Relative positive charge -- most positive charge / total positive charge","CPSA descriptor",0.129216113916456
PaDEL,3D,RPCS,"Relative positive charge surface area -- most positive surface area * RPCG","CPSA descriptor",0.800543488310171
PaDEL,3D,RPSA,"TPSA / total molecular surface area ","CPSA descriptor",0.000912100790516
PaDEL,2D,SaaaC,"Sum of atom-type E-State: ::C:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaaCH,"Sum of atom-type E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaaN,"Sum of atom-type E-State: :N:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaaNH,"Sum of atom-type E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaaO,"Sum of atom-type E-State: :O:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaaS,"Sum of atom-type E-State: aSa","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaasC,"Sum of atom-type E-State: :C:-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaaSe,"Sum of atom-type E-State: aSea","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaasN,"Sum of atom-type E-State: :N:-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SaOm,"Sum of atom-type E-State: :O-0.5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,Sare,"Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)","Constitutional descriptor",39.004
Pybel,1D,sbonds,"Number of single bonds","Constitutional descriptor",31
PaDEL,2D,SC.3,"Simple cluster, order 3","ChiCluster descriptor",1.68221980011101
PaDEL,2D,SC.4,"Simple cluster, order 4","ChiCluster descriptor",0
PaDEL,2D,SC.5,"Simple cluster, order 5","ChiCluster descriptor",0.548343144715185
PaDEL,2D,SC.6,"Simple cluster, order 6","ChiCluster descriptor",0
PaDEL,2D,SCH.3,"Simple chain, order 3","ChiChain descriptor",0
PaDEL,2D,SCH.4,"Simple chain, order 4","ChiChain descriptor",0
PaDEL,2D,SCH.5,"Simple chain, order 5","ChiChain descriptor",0
PaDEL,2D,SCH.6,"Simple chain, order 6","ChiChain descriptor",0.0453609211626514
PaDEL,2D,SCH.7,"Simple chain, order 7","ChiChain descriptor",0.175175137368174
PaDEL,2D,SdCH2,"Sum of atom-type E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SddC,"Sum of atom-type E-State: =C=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SddsAs,"Sum of atom-type E-State: -=As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SddsN,"Sum of atom-type E-State: -N<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SddsP,"Sum of atom-type E-State: -=P=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SddssS,"Sum of atom-type E-State: >S==","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SddssSe,"Sum of atom-type E-State: -=Se=-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdNH,"Sum of atom-type E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdO,"Sum of atom-type E-State: =O","Electrotopological State Atom Type descriptor",22.4319463340892
PaDEL,2D,SdS,"Sum of atom-type E-State: =S","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdsCH,"Sum of atom-type E-State: =CH-","Electrotopological State Atom Type descriptor",1.38199074074074
PaDEL,2D,SdSe,"Sum of atom-type E-State: =Se","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdsN,"Sum of atom-type E-State: =N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdssC,"Sum of atom-type E-State: =C<","Electrotopological State Atom Type descriptor",0.555234315948602
PaDEL,2D,SdssS,"Sum of atom-type E-State: >S=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdsssAs,"Sum of atom-type E-State: ->As=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdssSe,"Sum of atom-type E-State: >Se=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SdsssP,"Sum of atom-type E-State: ->P=","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHaaCH,"Sum of atom-type H E-State: :CH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHaaNH,"Sum of atom-type H E-State: :NH:","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHAvin,"Sum of atom-type H E-State: HÂ on C vinyl bonded to C aromatic","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBa,"Sum of E-States for (strong) hydrogen bond acceptors","Electrotopological State Atom Type descriptor",25.3949092970522
PaDEL,2D,SHBd,"Sum of E-States for (strong) hydrogen bond donors","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,SHBint10,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint2,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint3,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint4,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4","Electrotopological State Atom Type descriptor",7.36204016492399
PaDEL,2D,SHBint5,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint6,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint7,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint8,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHBint9,"Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHCHnX,"Sum of atom-type H E-State: CHnX","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHCsats,"Sum of atom-type H E-State: H on C sp3 bonded to saturated C","Electrotopological State Atom Type descriptor",2.20540603741497
PaDEL,2D,SHCsatu,"Sum of atom-type H E-State: HÂ on C sp3 bonded to unsaturated C","Electrotopological State Atom Type descriptor",1.12754818594104
PaDEL,2D,SHdCH2,"Sum of atom-type H E-State: =CH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHdNH,"Sum of atom-type H E-State: =NH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHdsCH,"Sum of atom-type H E-State: =CH-","Electrotopological State Atom Type descriptor",0.606462585034014
PaDEL,2D,SHmisc,"Sum of atom-type H E-State: HÂ bonded to B, Si, P, Ge, As, Se, Sn or Pb","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHother,"Sum of atom-type H E-State: HÂ on aaCH, dCH2 or dsCH","Electrotopological State Atom Type descriptor",0.606462585034014
PaDEL,2D,SHsNH2,"Sum of atom-type H E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHsNH3p,"Sum of atom-type H E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHsOH,"Sum of atom-type H E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHsSH,"Sum of atom-type H E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHssNH,"Sum of atom-type H E-State: -NH-","Electrotopological State Atom Type descriptor",0.328194444444444
PaDEL,2D,SHssNH2p,"Sum of atom-type H E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHsssNHp,"Sum of atom-type H E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SHtCH,"Sum of atom-type H E-State: #CH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,Si,"Sum of first first ionization potentials (scaled on carbon atom)","Constitutional descriptor",301.0951
PaDEL,2D,SIC0,"Structural information content index (neighborhood symmetry of 0-order)","Information Content descriptor",0.313196744391784
PaDEL,2D,SIC1,"Structural information content index (neighborhood symmetry of 1-order)","Information Content descriptor",0.571913540451108
PaDEL,2D,SIC2,"Structural information content index (neighborhood symmetry of 2-order)","Information Content descriptor",0.752489302460866
PaDEL,2D,SIC3,"Structural information content index (neighborhood symmetry of 3-order)","Information Content descriptor",0.771894467539519
PaDEL,2D,SIC4,"Structural information content index (neighborhood symmetry of 4-order)","Information Content descriptor",0.820407380236152
PaDEL,2D,SIC5,"Structural information content index (neighborhood symmetry of 5-order)","Information Content descriptor",0.820407380236152
RDKit,2D,SlogP_VSA1,"MOE logP VSA Descriptor 1","MOE-type descriptor",5.31678860400633
RDKit,2D,SlogP_VSA10,"MOE logP VSA Descriptor 10","MOE-type descriptor",17.0621588240507
RDKit,2D,SlogP_VSA11,"MOE logP VSA Descriptor 11","MOE-type descriptor",0
RDKit,2D,SlogP_VSA12,"MOE logP VSA Descriptor 12","MOE-type descriptor",0
RDKit,2D,SlogP_VSA2,"MOE logP VSA Descriptor 2","MOE-type descriptor",15.8884629267833
RDKit,2D,SlogP_VSA3,"MOE logP VSA Descriptor 3","MOE-type descriptor",0
RDKit,2D,SlogP_VSA4,"MOE logP VSA Descriptor 4","MOE-type descriptor",34.0761109369124
RDKit,2D,SlogP_VSA5,"MOE logP VSA Descriptor 5","MOE-type descriptor",37.8160206286273
RDKit,2D,SlogP_VSA6,"MOE logP VSA Descriptor 6","MOE-type descriptor",6.06636706846161
RDKit,2D,SlogP_VSA7,"MOE logP VSA Descriptor 7","MOE-type descriptor",0
RDKit,2D,SlogP_VSA8,"MOE logP VSA Descriptor 8","MOE-type descriptor",0
RDKit,2D,SlogP_VSA9,"MOE logP VSA Descriptor 9","MOE-type descriptor",0
PaDEL,2D,SM1_Dze,"Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",1.41476818021193
PaDEL,2D,SM1_Dzi,"Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",1.36828549988612
PaDEL,2D,SM1_Dzm,"Spectral moment of order 1 from Barysz matrix / weighted by mass","Barysz Matrix descriptor",1.42456285184117
PaDEL,2D,SM1_Dzp,"Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",-5.88372251190212
PaDEL,2D,SM1_Dzs,"Spectral moment of order 1 from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",3.34041514041516
PaDEL,2D,SM1_Dzv,"Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",-2.55395179696242
PaDEL,2D,SM1_DzZ,"Spectral moment of order 1 from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",1.42857142857141
RDKit,2D,SMR_VSA1,"MOE MR VSA Descriptor 1","MOE-type descriptor",9.84662209763534
RDKit,2D,SMR_VSA10,"MOE MR VSA Descriptor 10","MOE-type descriptor",17.0621588240507
RDKit,2D,SMR_VSA2,"MOE MR VSA Descriptor 2","MOE-type descriptor",0
RDKit,2D,SMR_VSA3,"MOE MR VSA Descriptor 3","MOE-type descriptor",0
RDKit,2D,SMR_VSA4,"MOE MR VSA Descriptor 4","MOE-type descriptor",0
RDKit,2D,SMR_VSA5,"MOE MR VSA Descriptor 5","MOE-type descriptor",46.5784328737625
RDKit,2D,SMR_VSA6,"MOE MR VSA Descriptor 6","MOE-type descriptor",5.31678860400633
RDKit,2D,SMR_VSA7,"MOE MR VSA Descriptor 7","MOE-type descriptor",37.4219065893867
RDKit,2D,SMR_VSA8,"MOE MR VSA Descriptor 8","MOE-type descriptor",0
RDKit,2D,SMR_VSA9,"MOE MR VSA Descriptor 9","MOE-type descriptor",0
PaDEL,2D,Sp,"Sum of atomic polarizabilities (scaled on carbon atom)","Constitutional descriptor",24.4832736526946
PaDEL,2D,SP.0,"Simple path, order 0","PaDEL ChiPath descriptor",15.4472292782632
PaDEL,2D,SP.1,"Simple path, order 1","PaDEL ChiPath descriptor",9.32780492029403
PaDEL,2D,SP.2,"Simple path, order 2","PaDEL ChiPath descriptor",8.38342050803647
PaDEL,2D,SP.3,"Simple path, order 3","PaDEL ChiPath descriptor",6.57927691129862
PaDEL,2D,SP.4,"Simple path, order 4","PaDEL ChiPath descriptor",5.080345682769
PaDEL,2D,SP.5,"Simple path, order 5","PaDEL ChiPath descriptor",3.87252094706341
PaDEL,2D,SP.6,"Simple path, order 6","PaDEL ChiPath descriptor",2.73552315835575
PaDEL,2D,SP.7,"Simple path, order 7","PaDEL ChiPath descriptor",1.58847704512683
PaDEL,2D,SpAbs_Dze,"Graph energy from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",126.354928046568
PaDEL,2D,SpAbs_Dzi,"Graph energy from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",121.819706101285
PaDEL,2D,SpAbs_Dzm,"Graph energy from Barysz matrix / weighted by mass","Barysz Matrix descriptor",126.199560598807
PaDEL,2D,SpAbs_Dzp,"Graph energy from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",201.781475687305
PaDEL,2D,SpAbs_Dzs,"Graph energy from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",133.417467917283
PaDEL,2D,SpAbs_Dzv,"Graph energy from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",169.810823502344
PaDEL,2D,SpAbs_DzZ,"Graph energy from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",126.1664158663
PaDEL,2D,SpAD_D,"Spectral absolute deviation from topological distance matrix","Topological Distance Matrix descriptor",154.86873063205
PaDEL,2D,SpAD_Dt,"Spectral absolute deviation from detour matrix","Detour Matrix descriptor",234.449813227542
PaDEL,2D,SpAD_Dze,"Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",127.486742590737
PaDEL,2D,SpAD_Dzi,"Spectral absolute deviation from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",122.914334501194
PaDEL,2D,SpAD_Dzm,"Spectral absolute deviation from Barysz matrix / weighted by mass","Barysz Matrix descriptor",127.33921088028
PaDEL,2D,SpAD_Dzp,"Spectral absolute deviation from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",197.61121438779
PaDEL,2D,SpAD_Dzs,"Spectral absolute deviation from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",134.737117163257
PaDEL,2D,SpAD_Dzv,"Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",167.971101911048
PaDEL,2D,SpAD_DzZ,"Spectral absolute deviation from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",127.309273009158
PaDEL,2D,SPC.4,"Simple path cluster, order 4","ChiPathCluster descriptor",3.87399576384014
PaDEL,2D,SPC.5,"Simple path cluster, order 5","ChiPathCluster descriptor",5.83624526959277
PaDEL,2D,SPC.6,"Simple path cluster, order 6","ChiPathCluster descriptor",8.6833032358911
PaDEL,2D,SpDiam_D,"Spectral diameter from topological distance matrix","Topological Distance Matrix descriptor",103.654445355609
PaDEL,2D,SpDiam_Dt,"Spectral diameter from detour matrix","Detour Matrix descriptor",162.829068640064
PaDEL,2D,SpDiam_Dze,"Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",86.6401012332605
PaDEL,2D,SpDiam_Dzi,"Spectral diameter from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",83.0956839941203
PaDEL,2D,SpDiam_Dzm,"Spectral diameter from Barysz matrix / weighted by mass","Barysz Matrix descriptor",86.5342076974427
PaDEL,2D,SpDiam_Dzp,"Spectral diameter from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",130.695189787976
PaDEL,2D,SpDiam_Dzs,"Spectral diameter from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",91.5034379125662
PaDEL,2D,SpDiam_Dzv,"Spectral diameter from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",113.299263276085
PaDEL,2D,SpDiam_DzZ,"Spectral diameter from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",86.5143929190687
PaDEL,2D,Spe,"Sum of atomic Pauling electronegativities (scaled on carbon atom)","Constitutional descriptor",38.3647058823529
RDKit,3D,SpherocityIndex,"Molecular spherocity Index","Geometrical descriptor",0.249425236629382
PaDEL,2D,SpMAD_D,"Spectral mean absolute deviation from topological distance matrix","Topological Distance Matrix descriptor",7.74343653160248
PaDEL,2D,SpMAD_Dt,"Spectral mean absolute deviation from detour matrix","Detour Matrix descriptor",11.7224906613771
PaDEL,2D,SpMAD_Dze,"Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",6.37433712953687
PaDEL,2D,SpMAD_Dzi,"Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",6.14571672505971
PaDEL,2D,SpMAD_Dzm,"Spectral mean absolute deviation from Barysz matrix / weighted by mass","Barysz Matrix descriptor",6.36696054401401
PaDEL,2D,SpMAD_Dzp,"Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",9.88056071938952
PaDEL,2D,SpMAD_Dzs,"Spectral mean absolute deviation from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",6.73685585816285
PaDEL,2D,SpMAD_Dzv,"Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",8.39855509555241
PaDEL,2D,SpMAD_DzZ,"Spectral mean absolute deviation from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",6.36546365045788
PaDEL,2D,SpMax_D,"Leading eigenvalue from topological distance matrix","Topological Distance Matrix descriptor",77.4343653160248
PaDEL,2D,SpMax_Dt,"Leading eigenvalue from detour matrix","Detour Matrix descriptor",117.224906613771
PaDEL,2D,SpMax_Dze,"Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",63.5400152954039
PaDEL,2D,SpMax_Dzi,"Leading eigenvalue from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",61.2457536634103
PaDEL,2D,SpMax_Dzm,"Leading eigenvalue from Barysz matrix / weighted by mass","Barysz Matrix descriptor",63.4671492024674
PaDEL,2D,SpMax_Dzp,"Leading eigenvalue from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",97.6162239847943
PaDEL,2D,SpMax_Dzs,"Leading eigenvalue from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",66.5555577917709
PaDEL,2D,SpMax_Dzv,"Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",83.2935516943618
PaDEL,2D,SpMax_DzZ,"Leading eigenvalue from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",63.4525678910063
PaDEL,2D,SpMax1_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",3.96443001364478
PaDEL,2D,SpMax1_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",3.98848437982987
PaDEL,2D,SpMax1_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass","Burden Modified Eigen values descriptor",3.94257033233662
PaDEL,2D,SpMax1_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",3.86066894401881
PaDEL,2D,SpMax1_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state","Burden Modified Eigen values descriptor",5.01379630875877
PaDEL,2D,SpMax1_Bhv,"Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes","Burden Modified Eigen values descriptor",3.87038811178524
PaDEL,2D,SpMax2_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",3.60839834392413
PaDEL,2D,SpMax2_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",3.67051591061303
PaDEL,2D,SpMax2_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass","Burden Modified Eigen values descriptor",3.48332921233854
PaDEL,2D,SpMax2_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",3.48271899215104
PaDEL,2D,SpMax2_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state","Burden Modified Eigen values descriptor",4.99550104303671
PaDEL,2D,SpMax2_Bhv,"Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes","Burden Modified Eigen values descriptor",3.46896336701369
PaDEL,2D,SpMax3_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",3.44978799600992
PaDEL,2D,SpMax3_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",3.47246360773478
PaDEL,2D,SpMax3_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass","Burden Modified Eigen values descriptor",3.43235807963826
PaDEL,2D,SpMax3_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",3.1031535097242
PaDEL,2D,SpMax3_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state","Burden Modified Eigen values descriptor",4.01470588235294
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",3.14891585600879
PaDEL,2D,SpMax4_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",3.29205191704511
PaDEL,2D,SpMax4_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",3.33274738711597
PaDEL,2D,SpMax4_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass","Burden Modified Eigen values descriptor",3.22623820553838
PaDEL,2D,SpMax4_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",3.04064383970338
PaDEL,2D,SpMax4_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state","Burden Modified Eigen values descriptor",4.01470588235294
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",3.05799635197498
PaDEL,2D,SpMax5_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",3.15559840770286
PaDEL,2D,SpMax5_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",3.25221751792057
PaDEL,2D,SpMax5_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass","Burden Modified Eigen values descriptor",2.90256407757771
PaDEL,2D,SpMax5_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",2.9852679791261
PaDEL,2D,SpMax5_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state","Burden Modified Eigen values descriptor",3.8007564056622
PaDEL,2D,SpMax5_Bhv,"Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes","Burden Modified Eigen values descriptor",2.95030895125146
PaDEL,2D,SpMax6_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",2.96256346765398
PaDEL,2D,SpMax6_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",3.04902816313434
PaDEL,2D,SpMax6_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass","Burden Modified Eigen values descriptor",2.80236442243293
PaDEL,2D,SpMax6_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",2.63629211891275
PaDEL,2D,SpMax6_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state","Burden Modified Eigen values descriptor",3.49498149204488
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",2.66755672046538
PaDEL,2D,SpMax7_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",2.91039713106383
PaDEL,2D,SpMax7_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",2.98751029900663
PaDEL,2D,SpMax7_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass","Burden Modified Eigen values descriptor",2.74277970802173
PaDEL,2D,SpMax7_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",2.50343146524129
PaDEL,2D,SpMax7_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state","Burden Modified Eigen values descriptor",3.06474512944735
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",2.55722283335802
PaDEL,2D,SpMax8_Bhe,"Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",2.60178477089207
PaDEL,2D,SpMax8_Bhi,"Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",2.69945748817519
PaDEL,2D,SpMax8_Bhm,"Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass","Burden Modified Eigen values descriptor",2.33207944183408
PaDEL,2D,SpMax8_Bhp,"Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",2.29448250104565
PaDEL,2D,SpMax8_Bhs,"Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state","Burden Modified Eigen values descriptor",3.06054830945497
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",2.30913232326538
PaDEL,2D,SpMin1_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",1.9062260001915
PaDEL,2D,SpMin1_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",1.88521327766978
PaDEL,2D,SpMin1_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass","Burden Modified Eigen values descriptor",1.97689090567077
PaDEL,2D,SpMin1_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",2.03700956402638
PaDEL,2D,SpMin1_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state","Burden Modified Eigen values descriptor",1.90865897567939
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",2.01631934140572
PaDEL,2D,SpMin2_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",1.61116448116351
PaDEL,2D,SpMin2_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",1.5526190363534
PaDEL,2D,SpMin2_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass","Burden Modified Eigen values descriptor",1.84154284623826
PaDEL,2D,SpMin2_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",1.7709820040555
PaDEL,2D,SpMin2_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state","Burden Modified Eigen values descriptor",1.75164729839346
PaDEL,2D,SpMin2_Bhv,"Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes","Burden Modified Eigen values descriptor",1.79928676344725
PaDEL,2D,SpMin3_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",1.21998521004703
PaDEL,2D,SpMin3_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",1.17990484565633
PaDEL,2D,SpMin3_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass","Burden Modified Eigen values descriptor",1.56302633506225
PaDEL,2D,SpMin3_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",1.59908842299147
PaDEL,2D,SpMin3_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state","Burden Modified Eigen values descriptor",1.32225569123692
PaDEL,2D,SpMin3_Bhv,"Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes","Burden Modified Eigen values descriptor",1.50391842788669
PaDEL,2D,SpMin4_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",1.19549274641507
PaDEL,2D,SpMin4_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",1.12046065371034
PaDEL,2D,SpMin4_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass","Burden Modified Eigen values descriptor",1.44676425613047
PaDEL,2D,SpMin4_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",1.4624233099011
PaDEL,2D,SpMin4_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state","Burden Modified Eigen values descriptor",1.19032740730131
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",1.47345368382062
PaDEL,2D,SpMin5_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",1.17398658896058
PaDEL,2D,SpMin5_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",1.10440716299543
PaDEL,2D,SpMin5_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass","Burden Modified Eigen values descriptor",1.4070851940465
PaDEL,2D,SpMin5_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",1.41513318105183
PaDEL,2D,SpMin5_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state","Burden Modified Eigen values descriptor",1.18181194803871
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",1.43803396254227
PaDEL,2D,SpMin6_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",0.862692892791549
PaDEL,2D,SpMin6_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",0.788842847434935
PaDEL,2D,SpMin6_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass","Burden Modified Eigen values descriptor",1.1285448897532
PaDEL,2D,SpMin6_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",1.22952079193606
PaDEL,2D,SpMin6_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state","Burden Modified Eigen values descriptor",0.838723852178478
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",1.25186364085785
PaDEL,2D,SpMin7_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",0.742333142991006
PaDEL,2D,SpMin7_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",0.648445239886609
PaDEL,2D,SpMin7_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass","Burden Modified Eigen values descriptor",1.04016754461843
PaDEL,2D,SpMin7_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",1.14608070835582
PaDEL,2D,SpMin7_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state","Burden Modified Eigen values descriptor",0.692468040817728
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",1.13315748418853
PaDEL,2D,SpMin8_Bhe,"Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities","Burden Modified Eigen values descriptor",0.526454898114365
PaDEL,2D,SpMin8_Bhi,"Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential","Burden Modified Eigen values descriptor",0.455995575411703
PaDEL,2D,SpMin8_Bhm,"Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass","Burden Modified Eigen values descriptor",0.811198092251997
PaDEL,2D,SpMin8_Bhp,"Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities","Burden Modified Eigen values descriptor",0.887500276084759
PaDEL,2D,SpMin8_Bhs,"Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state","Burden Modified Eigen values descriptor",0.483816772684045
PaDEL,2D,SpMin8_Bhv,"Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes","Burden Modified Eigen values descriptor",0.907362751631639
PaDEL,2D,SRW10,"Self-returning walk count of order 10","WalkCount descriptor",9.87049937670915
PaDEL,2D,SRW2,"Self-returning walk count of order 2","WalkCount descriptor",3.71357206670431
PaDEL,2D,SRW3,"Self-returning walk count of order 3","WalkCount descriptor",0
PaDEL,2D,SRW4,"Self-returning walk count of order 4","WalkCount descriptor",5.03043792139244
PaDEL,2D,SRW5,"Self-returning walk count of order 5","WalkCount descriptor",0
PaDEL,2D,SRW6,"Self-returning walk count of order 6","WalkCount descriptor",6.55250788703459
PaDEL,2D,SRW7,"Self-returning walk count of order 7","WalkCount descriptor",0
PaDEL,2D,SRW8,"Self-returning walk count of order 8","WalkCount descriptor",8.18004072349016
PaDEL,2D,SRW9,"Self-returning walk count of order 9","WalkCount descriptor",0
PaDEL,2D,SsAsH2,"Sum of atom-type E-State: -AsH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsBH2,"Sum of atom-type E-State: -BH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsBr,"Sum of atom-type E-State: -Br","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsCH3,"Sum of atom-type E-State: -CH3","Electrotopological State Atom Type descriptor",7.10244945200302
PaDEL,2D,SsCl,"Sum of atom-type E-State: -Cl","Electrotopological State Atom Type descriptor",0
PaDEL,2D,Sse,"Sum of atomic Sanderson electronegativities (scaled on carbon atom)","Constitutional descriptor",39.7465404224327
PaDEL,2D,SsF,"Sum of atom-type E-State: -F","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsGeH3,"Sum of atom-type E-State: -GeH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsI,"Sum of atom-type E-State: -I","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsLi,"Sum of atom-type E-State: -Li","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SSm,"Sum of atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsNH2,"Sum of atom-type E-State: -NH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsNH3p,"Sum of atom-type E-State: -NH3+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsOH,"Sum of atom-type E-State: -OH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsOm,"Sum of atom-type E-State: -O-","Electrotopological State Atom Type descriptor",22.4319463340892
PaDEL,2D,SsPbH3,"Sum of atom-type E-State: -PbH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsPH2,"Sum of atom-type E-State: -PH2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssAsH,"Sum of atom-type E-State: -AsH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssBe,"Sum of atom-type E-State: -Be-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssBH,"Sum of atom-type E-State: -BH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssCH2,"Sum of atom-type E-State: -CH2-","Electrotopological State Atom Type descriptor",1.46772345049131
PaDEL,2D,SsSeH,"Sum of atom-type E-State: -SeH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssGeH2,"Sum of atom-type E-State: -GeH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsSH,"Sum of atom-type E-State: -SH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsSiH3,"Sum of atom-type E-State: -SiH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssNH,"Sum of atom-type E-State: -NH-","Electrotopological State Atom Type descriptor",2.96296296296296
PaDEL,2D,SssNH2p,"Sum of atom-type E-State: -NH2-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsSnH3,"Sum of atom-type E-State: -SnH3","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssO,"Sum of atom-type E-State: -O-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssPbH2,"Sum of atom-type E-State: -PbH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssPH,"Sum of atom-type E-State: -PH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssS,"Sum of atom-type E-State: -S-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssAs,"Sum of atom-type E-State: >As-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssB,"Sum of atom-type E-State: -B<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssCH,"Sum of atom-type E-State: >CH-","Electrotopological State Atom Type descriptor",-0.0328647014361303
PaDEL,2D,SssSe,"Sum of atom-type E-State: -Se-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssGeH,"Sum of atom-type E-State: >GeH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssSiH2,"Sum of atom-type E-State: -SiH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssN,"Sum of atom-type E-State: >N-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssSnH2,"Sum of atom-type E-State: -SnH2-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssNHp,"Sum of atom-type E-State: >NH-+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssP,"Sum of atom-type E-State: >P-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssPbH,"Sum of atom-type E-State: >PbH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssBem,"Sum of atom-type E-State: >Be<-2","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssBm,"Sum of atom-type E-State: >B<-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssC,"Sum of atom-type E-State: >C<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssGe,"Sum of atom-type E-State: >Ge<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssSiH,"Sum of atom-type E-State: >SiH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssSnH,"Sum of atom-type E-State: >SnH-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssNp,"Sum of atom-type E-State: >N<+","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssPb,"Sum of atom-type E-State: >Pb<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssssAs,"Sum of atom-type E-State: ->As<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssSi,"Sum of atom-type E-State: >Si<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssSn,"Sum of atom-type E-State: >Sn<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SsssssP,"Sum of atom-type E-State: ->P<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssssS,"Sum of atom-type E-State: >S<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,SssssssSe,"Sum of atom-type E-State: >Se<<","Electrotopological State Atom Type descriptor",0
PaDEL,2D,StCH,"Sum of atom-type E-State: #CH","Electrotopological State Atom Type descriptor",0
PaDEL,2D,StN,"Sum of atom-type E-State: #N","Electrotopological State Atom Type descriptor",0
PaDEL,2D,StsC,"Sum of atom-type E-State: #C-","Electrotopological State Atom Type descriptor",0
PaDEL,2D,sumI,"Sum of the intrinsic state values I","Electrotopological State Atom Type descriptor",57.1666666666667
PaDEL,2D,Sv,"Sum of atomic van der Waals volumes (scaled on carbon atom)","Constitutional descriptor",23.280451251781
PaDEL,2D,SwHBa,"Sum of E-States for weak hydrogen bond acceptors","Electrotopological State Atom Type descriptor",1.93722505668934
PaDEL,2D,SwHBd,"Sum of E-States for weak hydrogen bond donors","Electrotopological State Atom Type descriptor",0
Pybel,1D,tbonds,"Number of triple bonds","Constitutional descriptor",0
PaDEL,3D,TDB10e,"3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",59.2245374095058
PaDEL,3D,TDB10i,"3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential","Auto correlation 3D descriptor",1630.08425735229
PaDEL,3D,TDB10m,"3D topological distance based autocorrelation - lag 10 / weighted by mass","Auto correlation 3D descriptor",8.95679732427711
PaDEL,3D,TDB10p,"3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities","Auto correlation 3D descriptor",3.91934728175646
PaDEL,3D,TDB10r,"3D topological distance based autocorrelation - lag 10 / weighted by covalent radius","Auto correlation 3D descriptor",0.90267546729928
PaDEL,3D,TDB10s,"3D topological distance based autocorrelation - lag 10 / weighted by I-state","Auto correlation 3D descriptor",8.81519011034453
PaDEL,3D,TDB10u,"3D topological distance based autocorrelation - lag 10 / unweighted","Auto correlation 3D descriptor",8.81519011034453
PaDEL,3D,TDB10v,"3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes","Auto correlation 3D descriptor",274.009116500013
PaDEL,3D,TDB1e,"3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",9.97394671897428
PaDEL,3D,TDB1i,"3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential","Auto correlation 3D descriptor",188.696981723922
PaDEL,3D,TDB1m,"3D topological distance based autocorrelation - lag 1 / weighted by mass","Auto correlation 3D descriptor",124.567720386215
PaDEL,3D,TDB1p,"3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities","Auto correlation 3D descriptor",2.21497253548113
PaDEL,3D,TDB1r,"3D topological distance based autocorrelation - lag 1 / weighted by covalent radius","Auto correlation 3D descriptor",0.515702344034202
PaDEL,3D,TDB1s,"3D topological distance based autocorrelation - lag 1 / weighted by I-state","Auto correlation 3D descriptor",4.59984592994943
PaDEL,3D,TDB1u,"3D topological distance based autocorrelation - lag 1 / unweighted","Auto correlation 3D descriptor",1.25435939442099
PaDEL,3D,TDB1v,"3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes","Auto correlation 3D descriptor",326.659443515202
PaDEL,3D,TDB2e,"3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",16.8853435040107
PaDEL,3D,TDB2i,"3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential","Auto correlation 3D descriptor",338.588208497645
PaDEL,3D,TDB2m,"3D topological distance based autocorrelation - lag 2 / weighted by mass","Auto correlation 3D descriptor",172.685335190912
PaDEL,3D,TDB2p,"3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities","Auto correlation 3D descriptor",3.22507594000571
PaDEL,3D,TDB2r,"3D topological distance based autocorrelation - lag 2 / weighted by covalent radius","Auto correlation 3D descriptor",0.761606198088037
PaDEL,3D,TDB2s,"3D topological distance based autocorrelation - lag 2 / weighted by I-state","Auto correlation 3D descriptor",8.95542377672229
PaDEL,3D,TDB2u,"3D topological distance based autocorrelation - lag 2 / unweighted","Auto correlation 3D descriptor",2.18137120895596
PaDEL,3D,TDB2v,"3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes","Auto correlation 3D descriptor",464.656637787039
PaDEL,3D,TDB3e,"3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",23.5849063157324
PaDEL,3D,TDB3i,"3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential","Auto correlation 3D descriptor",484.823114582773
PaDEL,3D,TDB3m,"3D topological distance based autocorrelation - lag 3 / weighted by mass","Auto correlation 3D descriptor",223.772389747409
PaDEL,3D,TDB3p,"3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities","Auto correlation 3D descriptor",4.22372790436619
PaDEL,3D,TDB3r,"3D topological distance based autocorrelation - lag 3 / weighted by covalent radius","Auto correlation 3D descriptor",1.02569891404942
PaDEL,3D,TDB3s,"3D topological distance based autocorrelation - lag 3 / weighted by I-state","Auto correlation 3D descriptor",9.70444787553222
PaDEL,3D,TDB3u,"3D topological distance based autocorrelation - lag 3 / unweighted","Auto correlation 3D descriptor",3.05220291051422
PaDEL,3D,TDB3v,"3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes","Auto correlation 3D descriptor",606.163224929884
PaDEL,3D,TDB4e,"3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",30.2743294549415
PaDEL,3D,TDB4i,"3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential","Auto correlation 3D descriptor",623.688918982462
PaDEL,3D,TDB4m,"3D topological distance based autocorrelation - lag 4 / weighted by mass","Auto correlation 3D descriptor",258.855980863474
PaDEL,3D,TDB4p,"3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities","Auto correlation 3D descriptor",4.770160420345
PaDEL,3D,TDB4r,"3D topological distance based autocorrelation - lag 4 / weighted by covalent radius","Auto correlation 3D descriptor",1.21383917952168
PaDEL,3D,TDB4s,"3D topological distance based autocorrelation - lag 4 / weighted by I-state","Auto correlation 3D descriptor",14.2715505909528
PaDEL,3D,TDB4u,"3D topological distance based autocorrelation - lag 4 / unweighted","Auto correlation 3D descriptor",3.82943068295778
PaDEL,3D,TDB4v,"3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes","Auto correlation 3D descriptor",682.793936046183
PaDEL,3D,TDB5e,"3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",36.0630653518045
PaDEL,3D,TDB5i,"3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential","Auto correlation 3D descriptor",761.449955412906
PaDEL,3D,TDB5m,"3D topological distance based autocorrelation - lag 5 / weighted by mass","Auto correlation 3D descriptor",270.652421894419
PaDEL,3D,TDB5p,"3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities","Auto correlation 3D descriptor",4.93569332467901
PaDEL,3D,TDB5r,"3D topological distance based autocorrelation - lag 5 / weighted by covalent radius","Auto correlation 3D descriptor",1.29492415708098
PaDEL,3D,TDB5s,"3D topological distance based autocorrelation - lag 5 / weighted by I-state","Auto correlation 3D descriptor",17.4468280981561
PaDEL,3D,TDB5u,"3D topological distance based autocorrelation - lag 5 / unweighted","Auto correlation 3D descriptor",4.53407620006274
PaDEL,3D,TDB5v,"3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes","Auto correlation 3D descriptor",706.752922950199
PaDEL,3D,TDB6e,"3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",44.9635816091567
PaDEL,3D,TDB6i,"3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential","Auto correlation 3D descriptor",911.577734860616
PaDEL,3D,TDB6m,"3D topological distance based autocorrelation - lag 6 / weighted by mass","Auto correlation 3D descriptor",313.091896835909
PaDEL,3D,TDB6p,"3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities","Auto correlation 3D descriptor",5.79665587683337
PaDEL,3D,TDB6r,"3D topological distance based autocorrelation - lag 6 / weighted by covalent radius","Auto correlation 3D descriptor",1.55489899490452
PaDEL,3D,TDB6s,"3D topological distance based autocorrelation - lag 6 / weighted by I-state","Auto correlation 3D descriptor",31.7333199236434
PaDEL,3D,TDB6u,"3D topological distance based autocorrelation - lag 6 / unweighted","Auto correlation 3D descriptor",5.42297263243669
PaDEL,3D,TDB6v,"3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes","Auto correlation 3D descriptor",838.894500854637
PaDEL,3D,TDB7e,"3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",47.1729650655869
PaDEL,3D,TDB7i,"3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential","Auto correlation 3D descriptor",987.434297210445
PaDEL,3D,TDB7m,"3D topological distance based autocorrelation - lag 7 / weighted by mass","Auto correlation 3D descriptor",214.638436714061
PaDEL,3D,TDB7p,"3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities","Auto correlation 3D descriptor",6.03136999296228
PaDEL,3D,TDB7r,"3D topological distance based autocorrelation - lag 7 / weighted by covalent radius","Auto correlation 3D descriptor",1.53517538273205
PaDEL,3D,TDB7s,"3D topological distance based autocorrelation - lag 7 / weighted by I-state","Auto correlation 3D descriptor",22.9795580750291
PaDEL,3D,TDB7u,"3D topological distance based autocorrelation - lag 7 / unweighted","Auto correlation 3D descriptor",5.91877130092087
PaDEL,3D,TDB7v,"3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes","Auto correlation 3D descriptor",792.375298301581
PaDEL,3D,TDB8e,"3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",51.3726101495211
PaDEL,3D,TDB8i,"3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential","Auto correlation 3D descriptor",1146.35322203145
PaDEL,3D,TDB8m,"3D topological distance based autocorrelation - lag 8 / weighted by mass","Auto correlation 3D descriptor",94.754730551349
PaDEL,3D,TDB8p,"3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities","Auto correlation 3D descriptor",5.51195055163613
PaDEL,3D,TDB8r,"3D topological distance based autocorrelation - lag 8 / weighted by covalent radius","Auto correlation 3D descriptor",1.34911022695081
PaDEL,3D,TDB8s,"3D topological distance based autocorrelation - lag 8 / weighted by I-state","Auto correlation 3D descriptor",20.1356309397069
PaDEL,3D,TDB8u,"3D topological distance based autocorrelation - lag 8 / unweighted","Auto correlation 3D descriptor",6.74074911448913
PaDEL,3D,TDB8v,"3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes","Auto correlation 3D descriptor",614.567357355756
PaDEL,3D,TDB9e,"3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities","Auto correlation 3D descriptor",54.6049420174092
PaDEL,3D,TDB9i,"3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential","Auto correlation 3D descriptor",1399.71200702533
PaDEL,3D,TDB9m,"3D topological distance based autocorrelation - lag 9 / weighted by mass","Auto correlation 3D descriptor",34.8728421796259
PaDEL,3D,TDB9p,"3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities","Auto correlation 3D descriptor",5.16388923761786
PaDEL,3D,TDB9r,"3D topological distance based autocorrelation - lag 9 / weighted by covalent radius","Auto correlation 3D descriptor",1.14958651599811
PaDEL,3D,TDB9s,"3D topological distance based autocorrelation - lag 9 / weighted by I-state","Auto correlation 3D descriptor",10.3970332955348
PaDEL,3D,TDB9u,"3D topological distance based autocorrelation - lag 9 / unweighted","Auto correlation 3D descriptor",7.9842404962352
PaDEL,3D,TDB9v,"3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes","Auto correlation 3D descriptor",450.01713811663
PaDEL,3D,Te,"T total size index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",12.4240813978418
PaDEL,3D,THSA,"Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 ","CPSA descriptor",580.703603437371
PaDEL,3D,Ti,"T total size index / weighted by relative first ionization potential","PaDEL WHIM descriptor",12.8718609488426
PaDEL,2D,TIC0,"Total information content index (neighborhood symmetry of 0-order)","Information Content descriptor",64.5594599422019
PaDEL,2D,TIC1,"Total information content index (neighborhood symmetry of 1-order)","Information Content descriptor",117.888930732208
PaDEL,2D,TIC2,"Total information content index (neighborhood symmetry of 2-order)","Information Content descriptor",155.111136526974
PaDEL,2D,TIC3,"Total information content index (neighborhood symmetry of 3-order)","Information Content descriptor",159.111136526974
PaDEL,2D,TIC4,"Total information content index (neighborhood symmetry of 4-order)","Information Content descriptor",169.111136526974
PaDEL,2D,TIC5,"Total information content index (neighborhood symmetry of 5-order)","Information Content descriptor",169.111136526974
PaDEL,3D,Tm,"T total size index / weighted by relative mass","PaDEL WHIM descriptor",9.36706186414078
PaDEL,2D,topoDiameter,"Topological diameter","Topological descriptor",8
PaDEL,2D,TopoPSA,"Topological polar surface area","TPSA descriptor",98.31
PaDEL,2D,topoRadius,"Topological radius (minimum atom eccentricity)","Topological descriptor",4
PaDEL,2D,topoShape,"Petitjean topological shape index ","Topological descriptor",1
PaDEL,3D,Tp,"T total size index / weighted by relative polarizabilities","PaDEL WHIM descriptor",11.2975185192029
PaDEL,2D,TPC,"Total path count (up to order 10)","Path Count descriptor",357
PaDEL,2D,TpiPC,"Total conventional bond order","Path Count descriptor",7.13089883029635
RDKit,2D,TPSA,"Topological polar surface area","Molecular property descriptor",98.31
PaDEL,2D,TPSA,"Topological polar surface area","Molecular property descriptor",0.530143760293278
Pybel,2D,TPSA,"Topological polar surface area","Molecular property descriptor",103.67
PaDEL,3D,Ts,"T total size index / weighted by relative I-state","PaDEL WHIM descriptor",12.5148290155351
PaDEL,2D,TSRW,"Total self-return walk count","WalkCount descriptor",10.0787425331234
PaDEL,3D,Tu,"T total size index / unweighted","PaDEL WHIM descriptor",12.701336542906
PaDEL,3D,Tv,"T total size index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",10.6092061111486
PaDEL,2D,TWC,"Total walk count (up to order 10)","WalkCount descriptor",112.806994289055
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",265.116694059011
PaDEL,2D,VAdjMat,"Vertex adjacency information (magnitude)","VAdjMa descriptor",5.32192809488736
PaDEL,2D,VC.3,"Valence cluster, order 3","ChiCluster descriptor",0.666625554859097
PaDEL,2D,VC.4,"Valence cluster, order 4","ChiCluster descriptor",0
PaDEL,2D,VC.5,"Valence cluster, order 5","ChiCluster descriptor",0.163975562538934
PaDEL,2D,VC.6,"Valence cluster, order 6","ChiCluster descriptor",0
PaDEL,2D,VCH.3,"Valence chain, order 3","ChiChain descriptor",0
PaDEL,2D,VCH.4,"Valence chain, order 4","ChiChain descriptor",0
PaDEL,2D,VCH.5,"Valence chain, order 5","ChiChain descriptor",0
PaDEL,2D,VCH.6,"Valence chain, order 6","ChiChain descriptor",0.0180421959121758
PaDEL,2D,VCH.7,"Valence chain, order 7","ChiChain descriptor",0.070621007934431
PaDEL,3D,Ve,"V total size index / weighted by relative Sanderson electronegativities","PaDEL WHIM descriptor",85.3683335564516
PaDEL,2D,VE1_D,"Coefficient sum of the last eigenvector from topological distance matrix","Topological Distance Matrix descriptor",0.222883458083416
PaDEL,2D,VE1_Dt,"Coefficient sum of the last eigenvector from detour matrix","Detour Matrix descriptor",0.00607378809221911
PaDEL,2D,VE1_Dze,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",0.359812150044244
PaDEL,2D,VE1_Dzi,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",0.344847077196153
PaDEL,2D,VE1_Dzm,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass","Barysz Matrix descriptor",0.359675083537548
PaDEL,2D,VE1_Dzp,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",0.199392586067394
PaDEL,2D,VE1_Dzs,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",0.523839583847963
PaDEL,2D,VE1_Dzv,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",0.301808103339216
PaDEL,2D,VE1_DzZ,"Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",0.359705651382176
PaDEL,2D,VE2_D,"Average coefficient sum of the last eigenvector from topological distance matrix","Topological Distance Matrix descriptor",0.0111441729041708
PaDEL,2D,VE2_Dt,"Average coefficient sum of the last eigenvector from detour matrix","Detour Matrix descriptor",0.000303689404610956
PaDEL,2D,VE2_Dze,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",0.0179906075022122
PaDEL,2D,VE2_Dzi,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",0.0172423538598077
PaDEL,2D,VE2_Dzm,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass","Barysz Matrix descriptor",0.0179837541768774
PaDEL,2D,VE2_Dzp,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",0.00996962930336971
PaDEL,2D,VE2_Dzs,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",0.0261919791923982
PaDEL,2D,VE2_Dzv,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",0.0150904051669608
PaDEL,2D,VE2_DzZ,"Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",0.0179852825691088
PaDEL,2D,VE3_D,"Logarithmic coefficient sum of the last eigenvector from topological distance matrix","Topological Distance Matrix descriptor",-3.00221250724273
PaDEL,2D,VE3_Dt,"Logarithmic coefficient sum of the last eigenvector from detour matrix","Detour Matrix descriptor",-10.2075456012985
PaDEL,2D,VE3_Dze,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",-2.04434637830494
PaDEL,2D,VE3_Dzi,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",-2.129308429442
PaDEL,2D,VE3_Dzm,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass","Barysz Matrix descriptor",-2.04510840160129
PaDEL,2D,VE3_Dzp,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",-3.22495920670457
PaDEL,2D,VE3_Dzs,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",-1.29313955845106
PaDEL,2D,VE3_Dzv,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",-2.39592776595661
PaDEL,2D,VE3_DzZ,"Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",-2.04493843405469
PaDEL,3D,Vi,"V total size index / weighted by relative first ionization potential","PaDEL WHIM descriptor",90.1235460762119
PaDEL,3D,Vm,"V total size index / weighted by relative mass","PaDEL WHIM descriptor",48.530016385203
PaDEL,3D,Vp,"V total size index / weighted by relative polarizabilities","PaDEL WHIM descriptor",63.1857949953273
PaDEL,2D,VP.0,"Valence path, order 0","PaDEL ChiPath descriptor",11.7996242440532
PaDEL,2D,VP.1,"Valence path, order 1","PaDEL ChiPath descriptor",6.63119259746143
PaDEL,2D,VP.2,"Valence path, order 2","PaDEL ChiPath descriptor",4.7775747754875
PaDEL,2D,VP.3,"Valence path, order 3","PaDEL ChiPath descriptor",3.69169951545479
PaDEL,2D,VP.4,"Valence path, order 4","PaDEL ChiPath descriptor",2.2320755868587
PaDEL,2D,VP.5,"Valence path, order 5","PaDEL ChiPath descriptor",1.32941317848491
PaDEL,2D,VP.6,"Valence path, order 6","PaDEL ChiPath descriptor",0.793440240020952
PaDEL,2D,VP.7,"Valence path, order 7","PaDEL ChiPath descriptor",0.368769521993471
PaDEL,2D,VPC.4,"Valence path cluster, order 4","ChiPathCluster descriptor",1.64119835196814
PaDEL,2D,VPC.5,"Valence path cluster, order 5","ChiPathCluster descriptor",2.01076901260407
PaDEL,2D,VPC.6,"Valence path cluster, order 6","ChiPathCluster descriptor",2.4011382341333
PaDEL,2D,VR1_D,"Randic-like eigenvector-based index from topological distance matrix","Topological Distance Matrix descriptor",183.488576853813
PaDEL,2D,VR1_Dt,"Randic-like eigenvector-based index from detour matrix","Detour Matrix descriptor",178.4398641538
PaDEL,2D,VR1_Dze,"Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",156.651878936294
PaDEL,2D,VR1_Dzi,"Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",174.728292429905
PaDEL,2D,VR1_Dzm,"Randic-like eigenvector-based index from Barysz matrix / weighted by mass","Barysz Matrix descriptor",156.961343510276
PaDEL,2D,VR1_Dzp,"Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",137.578581313845
PaDEL,2D,VR1_Dzs,"Randic-like eigenvector-based index from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",144.825529783891
PaDEL,2D,VR1_Dzv,"Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",134.094427041316
PaDEL,2D,VR1_DzZ,"Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",157.001975953167
PaDEL,2D,VR2_D,"Normalized Randic-like eigenvector-based index from topological distance matrix","Topological Distance Matrix descriptor",9.17442884269066
PaDEL,2D,VR2_Dt,"Normalized Randic-like eigenvector-based index from detour matrix","Detour Matrix descriptor",8.92199320769002
PaDEL,2D,VR2_Dze,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",7.83259394681469
PaDEL,2D,VR2_Dzi,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",8.73641462149526
PaDEL,2D,VR2_Dzm,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass","Barysz Matrix descriptor",7.84806717551379
PaDEL,2D,VR2_Dzp,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",6.87892906569224
PaDEL,2D,VR2_Dzs,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",7.24127648919455
PaDEL,2D,VR2_Dzv,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",6.70472135206582
PaDEL,2D,VR2_DzZ,"Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",7.85009879765833
PaDEL,2D,VR3_D,"Logarithmic Randic-like eigenvector-based index from topological distance matrix","Topological Distance Matrix descriptor",10.4243048281581
PaDEL,2D,VR3_Dt,"Logarithmic Randic-like eigenvector-based index from detour matrix","Detour Matrix descriptor",10.3685032979215
PaDEL,2D,VR3_Dze,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities","Barysz Matrix descriptor",10.1080520236253
PaDEL,2D,VR3_Dzi,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential","Barysz Matrix descriptor",10.3264643053641
PaDEL,2D,VR3_Dzm,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass","Barysz Matrix descriptor",10.111999110703
PaDEL,2D,VR3_Dzp,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities","Barysz Matrix descriptor",9.84839050865351
PaDEL,2D,VR3_Dzs,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state","Barysz Matrix descriptor",9.9510595501459
PaDEL,2D,VR3_Dzv,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes","Barysz Matrix descriptor",9.79708846238753
PaDEL,2D,VR3_DzZ,"Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number","Barysz Matrix descriptor",10.1125167819161
PaDEL,3D,Vs,"V total size index / weighted by relative I-state","PaDEL WHIM descriptor",86.6845877580091
RDKit,2D,VSA_EState1,"VSA EState Descriptor 1","MOE-type descriptor",0
RDKit,2D,VSA_EState10,"VSA EState Descriptor 10","MOE-type descriptor",0
RDKit,2D,VSA_EState2,"VSA EState Descriptor 2","MOE-type descriptor",21.297224111867
RDKit,2D,VSA_EState3,"VSA EState Descriptor 3","MOE-type descriptor",25.3949092970522
RDKit,2D,VSA_EState4,"VSA EState Descriptor 4","MOE-type descriptor",0.555234315948602
RDKit,2D,VSA_EState5,"VSA EState Descriptor 5","MOE-type descriptor",0
RDKit,2D,VSA_EState6,"VSA EState Descriptor 6","MOE-type descriptor",1.34912603930461
RDKit,2D,VSA_EState7,"VSA EState Descriptor 7","MOE-type descriptor",1.46772345049131
RDKit,2D,VSA_EState8,"VSA EState Descriptor 8","MOE-type descriptor",7.10244945200302
RDKit,2D,VSA_EState9,"VSA EState Descriptor 9","MOE-type descriptor",0
PaDEL,3D,Vu,"V total size index / unweighted","PaDEL WHIM descriptor",86.0024605609638
PaDEL,3D,Vv,"V total size index / weighted by relative van der Waals volumes","PaDEL WHIM descriptor",58.5434584220992
PaDEL,3D,WNSA.1,"PNSA-1 * total molecular surface area /1000","CPSA descriptor",104.026668628891
PaDEL,3D,WNSA.2,"PNSA-2 * total molecular surface area / 1000","CPSA descriptor",-120.46337205185
PaDEL,3D,WNSA.3,"PNSA-3 * total molecular surface area / 1000","CPSA descriptor",-10.6716833235829
PaDEL,2D,WPATH,"Weiner path number ","Wiener Numbers descriptor",747
PaDEL,2D,WPOL,"Weiner polarity number ","Wiener Numbers descriptor",33
PaDEL,3D,WPSA.1,"PPSA-1 * total molecular surface area / 1000","CPSA descriptor",233.806000252547
PaDEL,3D,WPSA.2,"PPSA-2 * total molecular surface area /1000","CPSA descriptor",270.748449100631
PaDEL,3D,WPSA.3,"PPSA-3 * total molecular surface area / 1000","CPSA descriptor",8.95534792011401
PaDEL,2D,WTPT.1,"Molecular ID","PaDEL Weighted Path descriptor",38.652141085874
PaDEL,2D,WTPT.2,"Molecular ID / number of atoms","PaDEL Weighted Path descriptor",1.9326070542937
PaDEL,2D,WTPT.3,"Sum of path lengths starting from heteroatoms","PaDEL Weighted Path descriptor",18.8577671836565
PaDEL,2D,WTPT.4,"Sum of path lengths starting from oxygens","PaDEL Weighted Path descriptor",9.70003062623328
PaDEL,2D,WTPT.5,"Sum of path lengths starting from nitrogens","PaDEL Weighted Path descriptor",9.15773655742318
PaDEL,2D,XLogP,XLogP,"XLogP descriptor",5.109
PaDEL,2D,Zagreb,"Sum of the squares of atom degree over all heavy atoms i","Zagreb Index descriptor",96
PaDEL,2D,ZMIC0,"Z-modified information content index (neighborhood symmetry of 0-order)","Information Content descriptor",67.5728084780679
PaDEL,2D,ZMIC1,"Z-modified information content index (neighborhood symmetry of 1-order)","Information Content descriptor",37.5045458628634
PaDEL,2D,ZMIC2,"Z-modified information content index (neighborhood symmetry of 2-order)","Information Content descriptor",31.4011531918513
PaDEL,2D,ZMIC3,"Z-modified information content index (neighborhood symmetry of 3-order)","Information Content descriptor",29.2108850459431
PaDEL,2D,ZMIC4,"Z-modified information content index (neighborhood symmetry of 4-order)","Information Content descriptor",25.7303520733757
PaDEL,2D,ZMIC5,"Z-modified information content index (neighborhood symmetry of 5-order)","Information Content descriptor",25.7303520733757