pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.41	IUPAC digitized pKa	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.58	Datawarrior	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.5799999	OCHEM	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
4.57999992370606	QSARToolbox	0	-1	O=C1NC(=O)C(=NO)C(=O)N1	O=C1NC(=O)C(=N[O-])C(=O)N1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
9.66	IUPAC digitized pKa	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
10.06	Datawarrior	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1
10.0600004196167	QSARToolbox	-2	-3	O=C1[N-]C(=O)C(=NO)C(=O)[N-]1,O=C1[N-]C(=O)C(=N[O-])C(=O)N1	O=C1[N-]C(=O)C(=N[O-])C(=O)[N-]1	mol9012	O=C1NC(=O)C(=NO)C(=O)N1