pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.205	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.204	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.21	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.202	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.01	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.99	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.16	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.65	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.24	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.35	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.55	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.85	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
5.05	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.218	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.208	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.219	IUPAC digitized pKa	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.18	Datawarrior	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.2	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.207	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
2.6	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.16	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.96	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
3.98	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.1799998	OCHEM	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.0	Baltruschat ChEMBL	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.17999982833862	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19000005722046	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.19999980926514	QSARToolbox	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1
4.2015	AttenGpKa training set	0	-1	O=C(O)c1ccccc1	O=C([O-])c1ccccc1	mol32	O=C(O)c1ccccc1