pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.3999996185303	QSARToolbox	0	-1	CN1CC(=O)NC1=N	CN1CC(=O)NC1=[N-]	mol3924	CN1CC(=O)NC1=N
4.8	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.87	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.69	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.68	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
5.176	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.828	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.9	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.954	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.829	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.707	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.588	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.472	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
5.009	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.881	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.76	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.661	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.532	IUPAC digitized pKa	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.85	OCHEM	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
9.2	OCHEM	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.66	Baltruschat ChEMBL	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.84999990463257	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.80000019073486	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
5.01999998092651	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.65000009536743	QSARToolbox	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.83	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N
4.84	AttenGpKa training set	1	0	CN1CC(=O)NC1=[NH2+]	CN1CC(=O)NC1=N	mol3924	CN1CC(=O)NC1=N