pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.43	IUPAC digitized pKa	0	-1	Nc1ccnc(O)c1N	Nc1ccnc([O-])c1N	mol6409	Nc1ccnc(O)c1N
13.4300003051758	QSARToolbox	0	-1	Nc1ccnc(O)c1N	Nc1ccnc([O-])c1N	mol6409	Nc1ccnc(O)c1N
4.16	IUPAC digitized pKa	1	0	Nc1cc[nH+]c(O)c1N,Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	Nc1ccnc(O)c1N	mol6409	Nc1ccnc(O)c1N
4.15999984741211	QSARToolbox	1	0	Nc1cc[nH+]c(O)c1N,Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	Nc1ccnc(O)c1N	mol6409	Nc1ccnc(O)c1N
-0.87	IUPAC digitized pKa	2	1	[NH3+]c1ccnc(O)c1[NH3+],Nc1cc[nH+]c(O)c1[NH3+],Nc1c([NH3+])cc[nH+]c1O	Nc1cc[nH+]c(O)c1N,Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	mol6409	Nc1ccnc(O)c1N
-0.870000004768372	QSARToolbox	2	1	[NH3+]c1ccnc(O)c1[NH3+],Nc1cc[nH+]c(O)c1[NH3+],Nc1c([NH3+])cc[nH+]c1O	Nc1cc[nH+]c(O)c1N,Nc1ccnc(O)c1[NH3+],Nc1c([NH3+])ccnc1O	mol6409	Nc1ccnc(O)c1N