pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.62	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
4.18	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-]	[NH3+][C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
1.65	IUPAC digitized pKa	2	1	[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)O	[NH3+][C@@H](Cc1c[nH+]c(I)[nH]1)C(=O)[O-]	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
12.4	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1cnc(I)[nH]1)C(=O)[O-]	N[C@@H](Cc1cnc(I)[n-]1)C(=O)[O-]	mol5400	N[C@@H](Cc1cnc(I)[nH]1)C(=O)O