pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	IUPAC digitized pKa	0	-1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	NCCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
10.54	AttenGpKa training set	0	-1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	NCCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.58	IUPAC digitized pKa	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.27	IUPAC digitized pKa	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.2700005	OCHEM	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.27000045776367	QSARToolbox	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1
9.515	AttenGpKa training set	1	0	[NH3+]CCc1cccc(O)c1	NCCc1cccc(O)c1,[NH3+]CCc1cccc([O-])c1	mol6093	NCCc1cccc(O)c1