pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.81	IUPAC digitized pKa	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.86999988555908	QSARToolbox	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.80999994277954	QSARToolbox	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1
2.89	AttenGpKa training set	1	0	COc1ccc2cnc[nH+]c2c1,COc1ccc2c[nH+]cnc2c1	COc1ccc2cncnc2c1	mol4637	COc1ccc2cncnc2c1