pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	IUPAC digitized pKa	0	-1	Nc1nc(N)nc(O)n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
9.3999996	OCHEM	0	-1	Nc1nc(N)nc(O)n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
9.54	AttenGpKa training set	0	-1	Nc1nc(N)nc(O)n1	Nc1nc(N)nc([O-])n1	mol7623	Nc1nc(N)nc(O)n1
4.5	IUPAC digitized pKa	1	0	Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1	Nc1nc(N)nc(O)n1	mol7623	Nc1nc(N)nc(O)n1
4.44	AttenGpKa training set	1	0	Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1	Nc1nc(N)nc(O)n1	mol7623	Nc1nc(N)nc(O)n1
-2.0	AttenGpKa training set	2	1	[NH3+]c1nc([O-])nc([NH3+])[nH+]1,[NH3+]c1nc([NH3+])nc(O)n1	Nc1nc(N)[nH+]c(O)n1,Nc1nc([NH3+])nc(O)n1,Nc1nc(O)nc(N)[nH+]1	mol7623	Nc1nc(N)nc(O)n1