pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.5	IUPAC digitized pKa	2	1	CC1=Nc2c(nc(O)[nH+]c2O)[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](CCO)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2[NH+](CCO)[C@@H]1C	CC1=Nc2c(O)nc(O)[nH+]c2N(CCO)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)N(CCO)[C@@H]1C,CC1=Nc2c(O)nc(O)nc2[NH+](CCO)[C@@H]1C	mol8144	CC1=Nc2c(O)nc(O)nc2N(CCO)C1C
9.35	IUPAC digitized pKa	-2	-3	CC1=Nc2c([O-])nc([O-])nc2N(CCO)[C@@H]1C	CC1=Nc2c([O-])nc([O-])nc2N(CC[O-])[C@@H]1C	mol8144	CC1=Nc2c(O)nc(O)nc2N(CCO)C1C