pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.62	Datawarrior	0	-1	[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
8.6199999	OCHEM	0	-1	[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
4.18	Datawarrior	1	0	[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]	[NH3+][C@H](Cc1nc[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
1.65	Datawarrior	2	1	[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)O	[NH3+][C@H](Cc1[nH+]c[nH]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O
12.4	Datawarrior	-1	-2	N[C@H](Cc1nc[nH]c1I)C(=O)[O-]	N[C@H](Cc1nc[n-]c1I)C(=O)[O-]	mol12713	NC(Cc1nc[nH]c1I)C(=O)O