pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.210000038147	QSARToolbox	0	-1	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	CCN(CC)Cc1cc(C)ccc1[O-]	mol13280	CCN(CC)Cc1cc(C)ccc1O
10.84	Datawarrior	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.94	Datawarrior	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.9399996	OCHEM	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
10.289999961853	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
9.5	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O
8.58	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(C)ccc1O	CC[NH+](CC)Cc1cc(C)ccc1[O-],CCN(CC)Cc1cc(C)ccc1O	mol13280	CCN(CC)Cc1cc(C)ccc1O