pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.18	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
2.72	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O,[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
2.72000002861023	QSARToolbox	1	0	[NH3+][C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)[O-],N[C@@H](Cc1[nH+]c(I)[nH]c1I)C(=O)O,[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)O	[NH3+][C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
9.76	IUPAC digitized pKa	-1	-2	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)[O-]	N[C@@H](Cc1nc(I)[n-]c1I)C(=O)[O-]	mol5398	N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O