pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.78	OCHEM	0	-1	[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-]	N[C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)[O-]	mol16806	NC(Cc1ccnn1O)C(=O)O
1.78	OCHEM	1	0	[NH3+][C@@H](Cc1cc[nH+]n1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1O)C(=O)O	[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-]	mol16806	NC(Cc1ccnn1O)C(=O)O
1.77999997138977	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc[nH+]n1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1O)C(=O)O	[NH3+][C@@H](Cc1ccnn1O)C(=O)[O-]	mol16806	NC(Cc1ccnn1O)C(=O)O
9.48	OCHEM	-1	-2	N[C@@H](Cc1ccnn1O)C(=O)[O-],[NH3+][C@@H](Cc1ccnn1[O-])C(=O)[O-]	N[C@@H](Cc1ccnn1[O-])C(=O)[O-]	mol16806	NC(Cc1ccnn1O)C(=O)O