pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.5	OCHEM	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](C[O-])[C@H](O)[C@H]1O,[NH-]c1ncnc2c1ncn2[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-]	mol32275	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
3.53	OCHEM	1	0	Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[OH2+])[C@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O,Nc1[nH+]cnc2c1ncn2[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,Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1[OH2+],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	mol32275	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O