pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.76	IUPAC digitized pKa	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.72	Datawarrior	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.7199998	OCHEM	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.7	OCHEM	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.71999979019165	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.76000022888184	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
7.98000001907349	QSARToolbox	0	-1	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3nc12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
3.09999990463257	QSARToolbox	1	0	O=C(O)c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12
2.0	AttenGpKa training set	1	0	O=C(O)c1cccc2cc3ccccc3[nH+]c12	O=C([O-])c1cccc2cc3ccccc3[nH+]c12	mol4989	O=C(O)c1cccc2cc3ccccc3nc12