pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.48	Datawarrior	0	-1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	COc1ccc([O-])c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
11.46	AttenGpKa training set	0	-1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	COc1ccc([O-])c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.62	IUPAC digitized pKa	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.7	Datawarrior	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.6999998	OCHEM	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.61999988555908	QSARToolbox	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1
8.71	AttenGpKa training set	1	0	COc1ccc(O)c(C[NH+](C)C)c1	COc1ccc([O-])c(C[NH+](C)C)c1,COc1ccc(O)c(CN(C)C)c1	mol11410	COc1ccc(O)c(CN(C)C)c1