pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.47	IUPAC digitized pKa	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
11.58	IUPAC digitized pKa	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
10.52	Datawarrior	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
10.5200004577637	QSARToolbox	0	-1	NC(=O)c1ccncc1	[NH-]C(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.61	IUPAC digitized pKa	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.57	Datawarrior	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.5699999	OCHEM	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.57999992370605	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.54999995231628	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1
3.60999989509583	QSARToolbox	1	0	NC(=O)c1cc[nH+]cc1	NC(=O)c1ccncc1	mol3645	NC(=O)c1ccncc1