pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.37	IUPAC digitized pKa	0	-1	NC(=NO)C(N)=NO	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.31	IUPAC digitized pKa	0	-1	NC(=NO)C(N)=NO	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
10.62	IUPAC digitized pKa	0	-1	NC(=NO)C(N)=NO	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.34	Datawarrior	0	-1	NC(=NO)C(N)=NO	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.3699998855591	QSARToolbox	0	-1	NC(=NO)C(N)=NO	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
11.3100004196167	QSARToolbox	0	-1	NC(=NO)C(N)=NO	NC(=N[O-])C(N)=NO	mol3136	NC(=NO)C(N)=NO
2.98	IUPAC digitized pKa	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.95	IUPAC digitized pKa	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.96	IUPAC digitized pKa	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.97	Datawarrior	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.6	OCHEM	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.96000003814697	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.95000004768372	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
2.98000001907349	QSARToolbox	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO
3.02	AttenGpKa training set	2	1	NC(=[NH+]O)C(N)=[NH+]O	NC(=NO)C(N)=[NH+]O	mol3136	NC(=NO)C(N)=NO