pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-],N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-]	mol8541	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
5.36	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)[O-],N[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	mol8541	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
1.96	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)O	[NH3+][C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)C(=O)[O-]	mol8541	N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O