pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.53	IUPAC digitized pKa	0	-1	O=C(O)CCc1cccc([N+](=O)[O-])c1	O=C([O-])CCc1cccc([N+](=O)[O-])c1	mol10992	O=C(O)CCc1cccc([N+](=O)[O-])c1
4.53000020980835	QSARToolbox	0	-1	O=C(O)CCc1cccc([N+](=O)[O-])c1	O=C([O-])CCc1cccc([N+](=O)[O-])c1	mol10992	O=C(O)CCc1cccc([N+](=O)[O-])c1