pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.96	Datawarrior	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.7200002670288	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.8699998855591	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
10.8999996185303	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
11.1000003814697	QSARToolbox	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
11.055	AttenGpKa training set	0	-1	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	CN(C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.62	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.53	IUPAC digitized pKa	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.6	Datawarrior	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.6000004	OCHEM	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.61999988555908	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.52999973297119	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.44999980926514	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.51000022888184	QSARToolbox	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O
8.5275	AttenGpKa training set	1	0	C[NH+](C)Cc1ccccc1O	CN(C)Cc1ccccc1O,C[NH+](C)Cc1ccccc1[O-]	mol11073	CN(C)Cc1ccccc1O