pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.05	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
4.05000019073486	QSARToolbox	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1
4.5	QSARToolbox	0	-1	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1	O=C([O-])C=Cc1ccc([N+](=O)[O-])cc1	mol21789	O=C(O)C=Cc1ccc([N+](=O)[O-])cc1