pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.21000003814697	QSARToolbox	1	0	CCOc1nc2nccn2c2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+],CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O,CCOc1nc2[nH+]ccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CCOc1[nH+]c2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol36035	CCOc1nc2nccn2c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O