pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8000002	OCHEM	0	-1	[NH3+][C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-],N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	mol32314	NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)O
2.25	OCHEM	3	2	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol32314	NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)O