pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	Datawarrior	0	-1	[NH3+][C@@H](Cc1nc[nH]n1)C(=O)[O-]	N[C@@H](Cc1nc[nH]n1)C(=O)[O-]	mol14138	NC(Cc1nc[nH]n1)C(=O)O
2.1	Datawarrior	2	1	[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)O,[NH3+][C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1nc[nH]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
2.0999999	OCHEM	2	1	[NH3+][C@@H](Cc1nc[nH][nH+]1)C(=O)O,[NH3+][C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1n[nH]c[nH+]1)C(=O)O,N[C@@H](Cc1[nH+]c[nH][nH+]1)C(=O)O	[NH3+][C@@H](Cc1nc[nH]n1)C(=O)O	mol14138	NC(Cc1nc[nH]n1)C(=O)O
10.7	Datawarrior	-1	-2	N[C@@H](Cc1nc[nH]n1)C(=O)[O-]	N[C@@H](Cc1nc[n-]n1)C(=O)[O-]	mol14138	NC(Cc1nc[nH]n1)C(=O)O