pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.0	AttenGpKa training set	0	-1	Cc1ccc2[nH]cnc2c1	Cc1ccc2[n-]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.78	IUPAC digitized pKa	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.81	Datawarrior	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.8099999	OCHEM	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1
5.80999994277954	QSARToolbox	1	0	Cc1ccc2[nH]c[nH+]c2c1	Cc1ccc2[nH]cnc2c1	mol4526	Cc1ccc2[nH]cnc2c1