pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.45	Datawarrior	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	mol15751	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1
4.44999980926514	QSARToolbox	0	-1	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	O=C([O-])[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1	mol15751	O=C(O)[C@H]1C[C@@H]1c1ccc([N+](=O)[O-])cc1