pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.54	IUPAC digitized pKa	0	-1	Cn1cnc2nc(O)[nH]c2c1=O	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
8.52	AttenGpKa training set	0	-1	Cn1cnc2nc(O)[nH]c2c1=O	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
11.87	IUPAC digitized pKa	-1	-2	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	Cn1cnc2nc([O-])[n-]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O
11.83	AttenGpKa training set	-1	-2	Cn1cnc2nc(O)[n-]c2c1=O,Cn1cnc2nc([O-])[nH]c2c1=O	Cn1cnc2nc([O-])[n-]c2c1=O	mol4866	Cn1cnc2nc(O)[nH]c2c1=O