pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.75	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol21817	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
7.5500002	OCHEM	1	0	C[NH+]1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	mol21817	CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12