pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.03	IUPAC digitized pKa	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05	Datawarrior	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.0500002	OCHEM	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05000019073486	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.05999994277954	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.30000019073486	QSARToolbox	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1
5.045	AttenGpKa training set	1	0	COc1ccc2[nH+]cccc2c1	COc1ccc2ncccc2c1	mol4444	COc1ccc2ncccc2c1