pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.7	IUPAC digitized pKa	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.55	OCHEM	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
2.45000004768372	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
0.699999988079071	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.29999995231628	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1.166666667	AttenGpKa training set	0	-1	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.34	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.25	OCHEM	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6.90000009536743	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.09999990463257	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.40000009536743	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.34000015258789	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.3600001335144	QSARToolbox	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
7.3475	AttenGpKa training set	-1	-2	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol449	O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O