pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.0	IUPAC digitized pKa	0	-1	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](C[O-])O2)cc1C,CCNc1nc(=O)n([C@H]2C[C@H]([O-])[C@@H](CO)O2)cc1C,CC[N-]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	mol11742	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C
4.05	IUPAC digitized pKa	1	0	CC[NH2+]c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,CCNc1[nH+]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	mol11742	CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C