pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
2.98	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
3.44	IUPAC digitized pKa	0	-1	O=C(O)[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
6.54	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
6.78	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12
7.14	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H]1[C@H](C(=O)O)C12c1ccccc1-c1ccccc12	O=C([O-])[C@H]1[C@H](C(=O)[O-])C12c1ccccc1-c1ccccc12	mol12155	O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12