pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.1	Datawarrior	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.0999999	OCHEM	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
3.77999997138977	QSARToolbox	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
4.09999990463257	QSARToolbox	0	-1	O=C(O)c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[nH]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
16.92	IUPAC digitized pKa	-1	-2	O=C([O-])c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1
16.4500007629395	QSARToolbox	-1	-2	O=C([O-])c1ccc2[nH]ccc2c1	O=C([O-])c1ccc2[n-]ccc2c1	mol10947	O=C(O)c1ccc2[nH]ccc2c1