pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9099998	OCHEM	0	-1	O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@H](O)[C@@H]1O	O=C([O-])[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O	mol32341	O=C(O)C1OC(Oc2cccc3ncccc23)C(O)C(O)C1O
3.0999999	OCHEM	1	0	O=C(O)[C@@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H]([OH2+])[C@@H]1O,OC(=[OH+])[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1[OH2+],O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H]([OH2+])[C@H](O)[C@@H]1O	O=C(O)[C@@H]1O[C@@H](Oc2cccc3ncccc23)[C@H](O)[C@H](O)[C@@H]1O,O=C([O-])[C@@H]1O[C@@H](Oc2cccc3[nH+]cccc23)[C@H](O)[C@H](O)[C@@H]1O	mol32341	O=C(O)C1OC(Oc2cccc3ncccc23)C(O)C(O)C1O