pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.5	Datawarrior	0	-1	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H]([O-])[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1[O-],[NH-]c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@@H](C[O-])[C@H](O)[C@@H]1O	mol15556	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O
3.53	Datawarrior	1	0	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1nc[nH+]c2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,Nc1ncnc2c1[nH+]cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	mol15556	Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O