pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.67	Datawarrior	0	-1	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	CCN(CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
10.7200002670288	QSARToolbox	0	-1	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	CCN(CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.7	Datawarrior	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.6999998	OCHEM	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
9.77999973297119	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
8.28999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O
7.35	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(Br)ccc1O	CCN(CC)Cc1cc(Br)ccc1O,CC[NH+](CC)Cc1cc(Br)ccc1[O-]	mol13291	CCN(CC)Cc1cc(Br)ccc1O