pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.5	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.23	IUPAC digitized pKa	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.27	Datawarrior	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.36	OCHEM	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.2700005	OCHEM	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.27000045776367	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.60000038146973	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.22999954223633	QSARToolbox	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1
8.67	AttenGpKa training set	1	0	C[n+]1ccc(C=NO)cc1	C[n+]1ccc(C=N[O-])cc1	mol10366	C[n+]1ccc(C=NO)cc1