pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.49	IUPAC digitized pKa	0	-1	O=C(O)C[C@H]1Nc2c([nH]cnc2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([nH]cnc2=O)NC1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
8.59	IUPAC digitized pKa	-1	-2	O=C([O-])C[C@H]1Nc2c([nH]cnc2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)NC1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O
11.0	AttenGpKa training set	-2	-3	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)NC1=O	O=C([O-])C[C@H]1Nc2c([n-]cnc2=O)[N-]C1=O	mol10619	O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O