pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.81	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.72	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
7.18	IUPAC digitized pKa	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.5	OCHEM	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.84000015258789	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.80999994277954	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
6.71999979019165	QSARToolbox	1	0	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	Nc1cc(N)nc(N)n1	mol4228	Nc1cc(N)nc(N)n1
1.07	IUPAC digitized pKa	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
1.30999994277954	QSARToolbox	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1
1.72000002861023	QSARToolbox	2	1	Nc1cc(N)[nH+]c([NH3+])n1,Nc1cc([NH3+])nc([NH3+])n1,Nc1cc([NH3+])[nH+]c(N)n1,Nc1cc(N)[nH+]c(N)[nH+]1,Nc1nc([NH3+])cc([NH3+])n1	Nc1cc(N)[nH+]c(N)n1,Nc1cc([NH3+])nc(N)n1,Nc1cc(N)nc([NH3+])n1	mol4228	Nc1cc(N)nc(N)n1