pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.41	IUPAC digitized pKa	2	1	CC1=[NH+]c2c([nH+]c(O)n(C)c2=O)N(CCCO)[C@@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C	CC1=Nc2c(nc(O)n(C)c2=O)[NH+](CCCO)[C@@H]1C,CC1=Nc2c([nH+]c(O)n(C)c2=O)N(CCCO)[C@@H]1C,CC1=[NH+]c2c(nc(O)n(C)c2=O)N(CCCO)[C@@H]1C	mol8225	CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C
10.12	IUPAC digitized pKa	-1	-2	CC1=Nc2c(nc([O-])n(C)c2=O)N(CCCO)[C@@H]1C	CC1=Nc2c(nc([O-])n(C)c2=O)N(CCC[O-])[C@@H]1C	mol8225	CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C