pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.0	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
2.22	AttenGpKa training set	0	-1	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.12	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.11999988555908	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.3899998664856	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
4.38000011444092	QSARToolbox	-1	-2	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)O,O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)O	O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)[O-]	mol10492	O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O