pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.65	IUPAC digitized pKa	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
4.6500001	OCHEM	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
9.35000038146973	QSARToolbox	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1
9.31999969482422	QSARToolbox	1	0	Nc1nc(N)nc([NH2+]c2ccccc2)n1,Nc1nc([NH3+])nc(Nc2ccccc2)n1,Nc1nc(Nc2ccccc2)nc(N)[nH+]1,Nc1nc(N)[nH+]c(Nc2ccccc2)n1	Nc1nc(N)nc(Nc2ccccc2)n1	mol4274	Nc1nc(N)nc(Nc2ccccc2)n1