pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	Datawarrior	1	0	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-]	NC1=[NH+][C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-]	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
1.3	Datawarrior	2	1	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)O	NC1=[NH+][C@H]2C[C@@H](N1)[NH2+][C@@H]2C(=O)[O-]	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O
12.6	Datawarrior	-1	-2	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-]	[NH-]C1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)[O-],NC1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)[O-],[NH-]C1=N[C@H]2C[C@@H]([N-]1)N[C@@H]2C(=O)O	mol12764	NC1=N[C@H]2C[C@@H](N1)N[C@@H]2C(=O)O