pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.87	IUPAC digitized pKa	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.27	Datawarrior	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.25	QSARToolbox	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.28999996185303	QSARToolbox	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
5.29	AttenGpKa training set	0	-1	O=C(O)c1c[nH]c2ccccc12	O=C([O-])c1c[nH]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12
15.59	IUPAC digitized pKa	-1	-2	O=C([O-])c1c[nH]c2ccccc12	O=C([O-])c1c[n-]c2ccccc12	mol10946	O=C(O)c1c[nH]c2ccccc12