pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.54	IUPAC digitized pKa	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.47	OCHEM	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.51	OCHEM	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.505	OCHEM	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.53999996185303	QSARToolbox	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1
4.46999979019165	QSARToolbox	0	-1	O=C(O)CCc1ccc([N+](=O)[O-])cc1	O=C([O-])CCc1ccc([N+](=O)[O-])cc1	mol1912	O=C(O)CCc1ccc([N+](=O)[O-])cc1