pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.84	Datawarrior	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
10.539999961853	QSARToolbox	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
11.0699996948242	QSARToolbox	0	-1	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	CCN(CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.23	Datawarrior	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.2299995	OCHEM	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.25	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O
8.0	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(F)ccc1O	CCN(CC)Cc1cc(F)ccc1O,CC[NH+](CC)Cc1cc(F)ccc1[O-]	mol13289	CCN(CC)Cc1cc(F)ccc1O