pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.0	AttenGpKa training set	0	-1	O=C(O)[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]1O	mol29860	O=C(O)[C@H]1OC(Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
3.0	AttenGpKa training set	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](O)[C@@H]1[OH2+],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]([OH2+])[C@@H]1O	O=C(O)[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	mol29860	O=C(O)[C@H]1OC(Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O