pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.67	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1	mol8820	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1
9.7	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)CNC(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)NNC(=O)C[N-]C(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)CNC(=O)OCc1ccccc1	N[C@@H](Cc1ccccc1)C(=O)[N-][N-]C(=O)CNC(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)[N-]NC(=O)C[N-]C(=O)OCc1ccccc1,N[C@@H](Cc1ccccc1)C(=O)N[N-]C(=O)C[N-]C(=O)OCc1ccccc1	mol8820	N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1