pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.22	Datawarrior	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccn1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
9.2200003	OCHEM	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccn1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
9.22000026702881	QSARToolbox	0	-1	[NH3+][C@H](CC(=O)[O-])c1ccccn1	N[C@H](CC(=O)[O-])c1ccccn1	mol12599	NC(CC(=O)O)c1ccccn1
2.94	Datawarrior	2	1	[NH3+][C@H](CC(=O)O)c1cccc[nH+]1	[NH3+][C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1	mol12599	NC(CC(=O)O)c1ccccn1
1.3	Datawarrior	2	1	[NH3+][C@H](CC(=O)O)c1cccc[nH+]1	[NH3+][C@H](CC(=O)O)c1ccccn1,[NH3+][C@H](CC(=O)[O-])c1cccc[nH+]1	mol12599	NC(CC(=O)O)c1ccccn1