pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
17.53	AttenGpKa training set	0	-1	Cc1cccc(CO)n1	Cc1cccc([CH-]O)n1,Cc1cccc(C[O-])n1	mol6505	Cc1cccc(CO)n1
5.43	IUPAC digitized pKa	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.2	Datawarrior	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.1999998	OCHEM	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.19999980926514	QSARToolbox	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1
5.42999982833862	QSARToolbox	1	0	Cc1cccc(CO)[nH+]1	Cc1cccc(CO)n1	mol6505	Cc1cccc(CO)n1