pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.12	Datawarrior	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
12.1000003814697	QSARToolbox	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
12.1199998855591	QSARToolbox	0	-1	NC(=O)c1ccccn1	[NH-]C(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.1	IUPAC digitized pKa	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.25	Datawarrior	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.40000009536743	QSARToolbox	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1
2.09999990463257	QSARToolbox	1	0	NC(=O)c1cccc[nH+]1	NC(=O)c1ccccn1	mol3643	NC(=O)c1ccccn1