pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.85	IUPAC digitized pKa	2	1	CC1=Nc2c(O)nc(O)[nH+]c2[NH+](C)[C@@H]1C,CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2[NH+](C)[C@@H]1C	CC1=Nc2c(O)nc(O)nc2[NH+](C)[C@@H]1C,CC1=[NH+]c2c(O)nc(O)nc2N(C)[C@@H]1C,CC1=Nc2c(nc(O)[nH+]c2O)N(C)[C@@H]1C,CC1=Nc2c(O)nc(O)[nH+]c2N(C)[C@@H]1C	mol8152	CC1=Nc2c(O)nc(O)nc2N(C)C1C
9.9	IUPAC digitized pKa	-1	-2	CC1=Nc2c(O)nc([O-])nc2N(C)[C@@H]1C,CC1=Nc2c([O-])nc(O)nc2N(C)[C@@H]1C	CC1=Nc2c([O-])nc([O-])nc2N(C)[C@@H]1C	mol8152	CC1=Nc2c(O)nc(O)nc2N(C)C1C