pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.48	Datawarrior	0	-1	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	CN(C)Cc1cc(C(C)(C)C)ccc1[O-]	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
11.65	AttenGpKa training set	0	-1	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	CN(C)Cc1cc(C(C)(C)C)ccc1[O-]	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.59	IUPAC digitized pKa	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.55	Datawarrior	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.5500002	OCHEM	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O
8.59000015258789	QSARToolbox	1	0	C[NH+](C)Cc1cc(C(C)(C)C)ccc1O	C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-],CN(C)Cc1cc(C(C)(C)C)ccc1O	mol11891	CN(C)Cc1cc(C(C)(C)C)ccc1O