pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	IUPAC digitized pKa	0	-1	CC(=N[O-])C(C[NH+](C)C)=NO,CC(=NO)C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=NO	CC(=N[O-])C(CN(C)C)=NO,CC(=NO)C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
8.3999996	OCHEM	0	-1	CC(=N[O-])C(C[NH+](C)C)=NO,CC(=NO)C(C[NH+](C)C)=N[O-],CC(=NO)C(CN(C)C)=NO	CC(=N[O-])C(CN(C)C)=NO,CC(=NO)C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
10.45	IUPAC digitized pKa	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
10.6	Datawarrior	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
12.5	Datawarrior	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO
10.6000003814697	QSARToolbox	-1	-2	CC(=N[O-])C(CN(C)C)=NO,CC(=NO)C(CN(C)C)=N[O-]	CC(=N[O-])C(CN(C)C)=N[O-]	mol9821	CC(=NO)C(CN(C)C)=NO