pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.43	IUPAC digitized pKa	0	-1	O=C(O)c1cccnc1C(=O)O	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.36	IUPAC digitized pKa	0	-1	O=C(O)c1cccnc1C(=O)O	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.35999989509583	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.4300000667572	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.6800000667572	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
2.41000008583069	QSARToolbox	0	-1	O=C(O)c1cccnc1C(=O)O	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.06	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.78	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.72	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.78000020980835	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
4.71999979019165	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.17999982833862	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O
5.05000019073486	QSARToolbox	-1	-2	O=C([O-])c1cccnc1C(=O)O,O=C([O-])c1ccc[nH+]c1C(=O)[O-],O=C(O)c1cccnc1C(=O)[O-]	O=C([O-])c1cccnc1C(=O)[O-]	mol6416	O=C(O)c1cccnc1C(=O)O