pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.19	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.91	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.02	Datawarrior	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.8999996185303	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
10.9399995803833	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
7.86999988555908	QSARToolbox	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O
8.65	AttenGpKa training set	1	0	CC[NH+](CC)Cc1cccc(C)c1O	CC[NH+](CC)Cc1cccc(C)c1[O-],CCN(CC)Cc1cccc(C)c1O	mol13284	CCN(CC)Cc1cccc(C)c1O