pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.8	IUPAC digitized pKa	0	-1	NCCc1ccc(O)cc1O,[NH3+]CCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1O	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
8.91	IUPAC digitized pKa	1	0	[NH3+]CCc1ccc(O)cc1O	NCCc1ccc(O)cc1O,[NH3+]CCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1O	mol6090	NCCc1ccc(O)cc1O
11.7	IUPAC digitized pKa	-1	-2	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	NCCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O
10.8	AttenGpKa training set	-1	-2	NCCc1ccc([O-])cc1O,NCCc1ccc(O)cc1[O-],[NH3+]CCc1ccc([O-])cc1[O-]	NCCc1ccc([O-])cc1[O-]	mol6090	NCCc1ccc(O)cc1O