pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	OCHEM	0	-1	O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	O=C([O-])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	mol32338	O=C(O)C1OC(Oc2ccc3ncccc3c2)C(O)C(O)C1O
3.0	OCHEM	1	0	O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H]([OH2+])[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H]([OH2+])[C@@H]1O,OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@@H]1O,O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@@H](O)[C@H](O)[C@@H]1[OH2+]	O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	mol32338	O=C(O)C1OC(Oc2ccc3ncccc3c2)C(O)C(O)C1O