pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cccnc1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol5247	N[C@@H](Cc1cccnc1)C(=O)O
4.64	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	[NH3+][C@@H](Cc1cccnc1)C(=O)[O-]	mol5247	N[C@@H](Cc1cccnc1)C(=O)O
1.77	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol5247	N[C@@H](Cc1cccnc1)C(=O)O