pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.26	Datawarrior	0	-1	[NH3+][C@@H](Cc1cccnc1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.2600002	OCHEM	0	-1	[NH3+][C@@H](Cc1cccnc1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
9.10000038146973	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cccnc1)C(=O)[O-]	N[C@@H](Cc1cccnc1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
1.69	Datawarrior	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O
1.6900001	OCHEM	2	1	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)O	[NH3+][C@@H](Cc1ccc[nH+]c1)C(=O)[O-]	mol12597	NC(Cc1cccnc1)C(=O)O