pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.63	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
2.95	IUPAC digitized pKa	0	-1	O=C(O)c1ccncc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
2.93	OCHEM	0	-1	O=C(O)c1ccncc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
2.59999990463257	QSARToolbox	0	-1	O=C(O)c1ccncc1C(=O)O	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
1.5	IUPAC digitized pKa	1	0	O=C(O)c1cc[nH+]cc1C(=O)O	O=C(O)c1ccncc1C(=O)O	mol6419	O=C(O)c1ccncc1C(=O)O
5.07	IUPAC digitized pKa	-1	-2	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	O=C([O-])c1ccncc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O
5.07000017166138	QSARToolbox	-1	-2	O=C([O-])c1cnccc1C(=O)O,O=C([O-])c1ccncc1C(=O)O,O=C([O-])c1cc[nH+]cc1C(=O)[O-]	O=C([O-])c1ccncc1C(=O)[O-]	mol6419	O=C(O)c1ccncc1C(=O)O