pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.96	IUPAC digitized pKa	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
8.12	Datawarrior	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
8.1199999	OCHEM	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1
7.96000003814697	QSARToolbox	1	0	Nc1nc([NH3+])nc2ccccc12,Nc1nc([NH3+])c2ccccc2n1,Nc1nc(N)c2ccccc2[nH+]1,Nc1nc2ccccc2c(N)[nH+]1	Nc1nc(N)c2ccccc2n1	mol7866	Nc1nc(N)c2ccccc2n1