pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.82	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.81	Datawarrior	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.8100004	OCHEM	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
11.1999998092651	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.36999988555908	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
10.3999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
11.2700004577637	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
10.4200000762939	QSARToolbox	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O
8.37	AttenGpKa training set	1	0	CC[NH+](CC)Cc1ccccc1O	CCN(CC)Cc1ccccc1O,CC[NH+](CC)Cc1ccccc1[O-]	mol13940	CCN(CC)Cc1ccccc1O