pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.1	Datawarrior	0	-1	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	Cc1cccc(CN(C)C)c1[O-]	mol11407	Cc1cccc(CN(C)C)c1O
11.1000003814697	QSARToolbox	0	-1	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	Cc1cccc(CN(C)C)c1[O-]	mol11407	Cc1cccc(CN(C)C)c1O
8.3	IUPAC digitized pKa	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.18	Datawarrior	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.1800003	OCHEM	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.30000019073486	QSARToolbox	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O
8.06999969482422	QSARToolbox	1	0	Cc1cccc(C[NH+](C)C)c1O	Cc1cccc(C[NH+](C)C)c1[O-],Cc1cccc(CN(C)C)c1O	mol11407	Cc1cccc(CN(C)C)c1O