pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.86	Datawarrior	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.62	Datawarrior	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.6199999	OCHEM	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
10.4899997711182	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
11.1499996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.4399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O
8.33	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cc(OC)ccc1O	CCN(CC)Cc1cc(OC)ccc1O,CC[NH+](CC)Cc1cc(OC)ccc1[O-]	mol14321	CCN(CC)Cc1cc(OC)ccc1O