pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.89	IUPAC digitized pKa	1	0	O[C@@H]1[C@@H](O)[C@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O	mol4541	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O
3.92000007629395	QSARToolbox	1	0	O[C@@H]1[C@@H](O)[C@H](n2c[nH+]c3ccccc32)OC[C@H]1O	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O	mol4541	O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O