pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.98	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.87	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.91	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.92	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.97	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.49	IUPAC digitized pKa	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.9699998	OCHEM	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.8	OCHEM	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96999979019165	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.96000003814697	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
4.92000007629395	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
5.03999996185303	QSARToolbox	0	-1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	O=C([O-])c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.45	IUPAC digitized pKa	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.9	IUPAC digitized pKa	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.79	Datawarrior	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.70000004768372	QSARToolbox	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1
1.89999997615814	QSARToolbox	1	0	O=C(O)c1ccc2ccccc2[nH+]1	O=C([O-])c1ccc2ccccc2[nH+]1,O=C(O)c1ccc2ccccc2n1	mol4374	O=C(O)c1ccc2ccccc2n1