pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.23	Datawarrior	0	-1	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	CC(=Nc1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1[O-]	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
9.2299995	OCHEM	0	-1	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	CC(=Nc1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1[O-]	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
5.14	Datawarrior	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
5.1399999	OCHEM	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
4.6399998664856	QSARToolbox	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O
4.96000003814697	QSARToolbox	1	0	CC(=[NH+]c1ccccc1O)c1ccccc1O	CC(=[NH+]c1ccccc1O)c1ccccc1[O-],CC(=[NH+]c1ccccc1[O-])c1ccccc1O,CC(=Nc1ccccc1O)c1ccccc1O	mol15186	CC(=Nc1ccccc1O)c1ccccc1O