pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.06	IUPAC digitized pKa	0	-1	CNc1nc(N)cc(O)n1	CNc1nc(N)cc([O-])n1	mol4090	CNc1nc(N)cc(O)n1
11.03	AttenGpKa training set	0	-1	CNc1nc(N)cc(O)n1	CNc1nc(N)cc([O-])n1	mol4090	CNc1nc(N)cc(O)n1
3.2	IUPAC digitized pKa	1	0	C[NH2+]c1nc(N)cc(O)n1,CNc1nc(O)cc(N)[nH+]1,CNc1nc(N)cc(O)[nH+]1,CNc1nc([NH3+])cc(O)n1	CNc1nc(N)cc(O)n1	mol4090	CNc1nc(N)cc(O)n1
3.22	AttenGpKa training set	1	0	C[NH2+]c1nc(N)cc(O)n1,CNc1nc(O)cc(N)[nH+]1,CNc1nc(N)cc(O)[nH+]1,CNc1nc([NH3+])cc(O)n1	CNc1nc(N)cc(O)n1	mol4090	CNc1nc(N)cc(O)n1