pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.15	Datawarrior	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	mol14817	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O
4.21999979019165	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	mol14817	O[C@H]1[C@H](O)[C@@H](n2cnc3ccccc32)OC[C@H]1O