pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.9	Datawarrior	0	-1	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14984	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
2.9	Datawarrior	1	0	[NH3+]c1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	[NH3+]c1c(C(=O)[O-])ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1c(C(=O)[O-])[nH+]cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol14984	Nc1c(C(=O)O)ncn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O