pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.65	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.654	OCHEM	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.649999976158142	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.653999984264374	QSARToolbox	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
0.475	AttenGpKa training set	0	-1	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	O=C([O-])c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol929	O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]