pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	IUPAC digitized pKa	0	-1	Nc1nc(O)c2[nH]cnc2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.39	Datawarrior	0	-1	Nc1nc(O)c2[nH]cnc2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.3	Datawarrior	0	-1	Nc1nc(O)c2[nH]cnc2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.30000019073486	QSARToolbox	0	-1	Nc1nc(O)c2[nH]cnc2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
9.19999980926514	QSARToolbox	0	-1	Nc1nc(O)c2[nH]cnc2n1	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.3	IUPAC digitized pKa	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1	[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.0	Datawarrior	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1	[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.25	Datawarrior	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1	[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
3.29999995231628	QSARToolbox	2	1	Nc1nc(O)c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc([O-])c2[nH]c[nH+]c2[nH+]1,[NH3+]c1nc(O)c2[nH]cnc2[nH+]1,[NH3+]c1nc(O)c2[nH]c[nH+]c2n1	[NH3+]c1nc(O)c2[nH]cnc2n1,Nc1nc(O)c2[nH]c[nH+]c2n1,Nc1nc(O)c2[nH]cnc2[nH+]1,Nc1nc2nc[nH]c2c(O)[nH+]1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.3	IUPAC digitized pKa	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.6	Datawarrior	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.6000003814697	QSARToolbox	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1
12.3000001907349	QSARToolbox	-1	-2	Nc1nc([O-])c2[nH]cnc2n1,Nc1nc(O)c2[n-]cnc2n1	Nc1nc([O-])c2[n-]cnc2n1	mol4853	Nc1nc(O)c2[nH]cnc2n1