pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-0.5	IUPAC digitized pKa	2	1	OCC[NH+]1CC=Nc2c(O)nc(O)[nH+]c21,OCC[NH+]1CC=[NH+]c2c(O)nc(O)nc21,[O-]c1nc(O)[nH+]c2c1[NH+]=CC[NH+]2CCO	OCC[NH+]1CC=Nc2c(O)nc(O)nc21,OCCN1CC=[NH+]c2c(O)nc(O)nc21,OCCN1CC=Nc2c(O)nc(O)[nH+]c21	mol8143	OCCN1CC=Nc2c(O)nc(O)nc21
9.7	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)nc2c1N=CCN2CCO,[O-]c1nc(O)c2c(n1)N(CCO)CC=N2	[O-]c1nc([O-])c2c(n1)N(CCO)CC=N2	mol8143	OCCN1CC=Nc2c(O)nc(O)nc21