pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.36	OCHEM	1	0	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
5.65999984741211	QSARToolbox	1	0	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	Nc1nc(N)c(Sc2ccccc2)c(N)n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
0.800000011920929	QSARToolbox	2	1	Nc1nc([NH3+])nc([NH3+])c1Sc1ccccc1,Nc1nc([NH3+])[nH+]c(N)c1Sc1ccccc1,Nc1[nH+]c(N)c(Sc2ccccc2)c(N)[nH+]1	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1
0.490000009536743	QSARToolbox	2	1	Nc1nc([NH3+])nc([NH3+])c1Sc1ccccc1,Nc1nc([NH3+])[nH+]c(N)c1Sc1ccccc1,Nc1[nH+]c(N)c(Sc2ccccc2)c(N)[nH+]1	Nc1nc(N)c(Sc2ccccc2)c(N)[nH+]1,Nc1nc([NH3+])nc(N)c1Sc1ccccc1,Nc1nc(N)c(Sc2ccccc2)c([NH3+])n1	mol7534	Nc1nc(N)c(Sc2ccccc2)c(N)n1