pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.12	IUPAC digitized pKa	0	-1	NNC(=O)[C@@H](N)Cc1cnc[nH]1	NNC(=O)[C@@H](N)Cc1cnc[n-]1	mol8546	NNC(=O)[C@@H](N)Cc1cnc[nH]1
7.58	IUPAC digitized pKa	1	0	NNC(=O)[C@@H](N)Cc1c[nH+]c[nH]1,NNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1	NNC(=O)[C@@H](N)Cc1cnc[nH]1	mol8546	NNC(=O)[C@@H](N)Cc1cnc[nH]1
5.32	IUPAC digitized pKa	2	1	NNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1	NNC(=O)[C@@H](N)Cc1c[nH+]c[nH]1,NNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1	mol8546	NNC(=O)[C@@H](N)Cc1cnc[nH]1