pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.83	IUPAC digitized pKa	0	-1	NC(=NO)c1ccccc1	NC(=N[O-])c1ccccc1	mol3420	NC(=NO)c1ccccc1
12.36	AttenGpKa training set	0	-1	NC(=NO)c1ccccc1	NC(=N[O-])c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.95	IUPAC digitized pKa	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.79	IUPAC digitized pKa	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
5.1	IUPAC digitized pKa	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.97	Datawarrior	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.9699998	OCHEM	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.82000017166138	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.98999977111816	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
5.09999990463257	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.94999980926514	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.78999996185303	QSARToolbox	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1
4.85	AttenGpKa training set	1	0	NC(=[NH+]O)c1ccccc1	NC(=NO)c1ccccc1	mol3420	NC(=NO)c1ccccc1