pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	IUPAC digitized pKa	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.04	IUPAC digitized pKa	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
9.33	Datawarrior	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03	Datawarrior	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
9.3299999	OCHEM	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.0300002	OCHEM	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.02	OCHEM	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03000020980835	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.03999996185303	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
6.40000009536743	QSARToolbox	1	0	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	Nc1cncnc1N	mol4126	Nc1cncnc1N
-0.97	IUPAC digitized pKa	2	1	Nc1c[nH+]c[nH+]c1N	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	mol4126	Nc1cncnc1N
-0.97000002861023	QSARToolbox	2	1	Nc1c[nH+]c[nH+]c1N	Nc1cncnc1[NH3+],Nc1c[nH+]cnc1N,Nc1cnc[nH+]c1N,Nc1ncncc1[NH3+]	mol4126	Nc1cncnc1N