pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Datawarrior	1	0	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1[NH3+],Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1N	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c([O-])nc1N	mol15208	Cc1c[n+]([C@@H]2C[C@@H](O)[C@H](CO)O2)c(O)nc1N