pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.15	Datawarrior	0	-1	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
2.15	Datawarrior	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
2.1500001	OCHEM	1	0	O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O
9.75	Datawarrior	-1	-2	O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-],O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O	O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]	mol14865	O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O