pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.18	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.8	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.4	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.25	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.21	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.17	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.13	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.08	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.0	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
9.91	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.29	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.22	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.06	IUPAC digitized pKa	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.14	OCHEM	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.1999998092651	QSARToolbox	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
9.85000038146973	QSARToolbox	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
10.1800003051758	QSARToolbox	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
11.1899995803833	QSARToolbox	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
8.27999973297119	QSARToolbox	0	-1	ON=Cc1ccccn1	[O-]N=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.59	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.6	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.88	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.7	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.56	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.51	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.42	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.39	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.38	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.34	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.29	IUPAC digitized pKa	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.4000001	OCHEM	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.58999991416931	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
3.88000011444092	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
1.17999994754791	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1
1.25	QSARToolbox	1	0	O[NH+]=Cc1ccccn1,ON=Cc1cccc[nH+]1	ON=Cc1ccccn1	mol3811	ON=Cc1ccccn1