pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.22	Datawarrior	0	-1	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
8.2200003	OCHEM	0	-1	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
8.22000026702881	QSARToolbox	0	-1	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
2.1	Datawarrior	1	0	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
2.0999999	OCHEM	1	0	O=C(O)[C@H](CO)[NH2+]Cc1ccccc1O	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1O	mol14317	O=C(O)C(CO)NCc1ccccc1O
10.45	Datawarrior	-1	-2	O=C([O-])[C@H](CO)[NH2+]Cc1ccccc1[O-],O=C([O-])[C@H](CO)NCc1ccccc1O	O=C([O-])[C@H](CO)NCc1ccccc1[O-]	mol14317	O=C(O)C(CO)NCc1ccccc1O