pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6300001	OCHEM	1	0	Cc1cc2[nH+]cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]([OH2+])[C@@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](C[OH2+])[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3[OH2+])c2cc1C,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H]([OH2+])[C@@H](O)[C@@H]3O)c2cc1C	Cc1cc2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2cc1C	mol32786	Cc1cc2ncn(C3OC(CO)C(O)C(O)C3O)c2cc1C