pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.08	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.99	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.91	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.015	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.991	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.978	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.975	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.93	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.093	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.959	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.047	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.0	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.7	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.45	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.97	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.98	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.15	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.81	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.82	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.01	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.57	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.78	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
4.83	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.8	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
4.3	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.88	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.02	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.0075	OCHEM	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
4.32	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
4.14	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.96	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.97000002861023	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.0699999332428	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.02999997138977	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.07999992370605	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.90000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
2.99000000953674	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
3.13000011444092	QSARToolbox	0	-1	O=C(O)c1ccccc1O	O=C([O-])c1ccccc1O	mol17	O=C(O)c1ccccc1O
13.55	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
12.95	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
12.48	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.65	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.9	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.4	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.61	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.2	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.42	Datawarrior	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.5	OCHEM	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6000003814697	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.3999996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.0100002288818	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.1199998855591	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.4399995803833	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O
13.6499996185303	QSARToolbox	-1	-2	O=C([O-])c1ccccc1O	O=C([O-])c1ccccc1[O-]	mol17	O=C(O)c1ccccc1O