pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.19	Datawarrior	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
11.1700000762939	QSARToolbox	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
11.7399997711182	QSARToolbox	0	-1	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	CCN(CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
8.11	Datawarrior	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
8.1099997	OCHEM	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.84999990463257	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
9.92000007629395	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.75	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O
7.76999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(Cl)ccc1O	CCN(CC)Cc1cc(Cl)ccc1O,CC[NH+](CC)Cc1cc(Cl)ccc1[O-]	mol13290	CCN(CC)Cc1cc(Cl)ccc1O