pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.96	IUPAC digitized pKa	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
8.96000003814697	QSARToolbox	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N
8.98	AttenGpKa training set	1	0	C[NH2+]c1nccnc1C(=N)N,CNc1ncc[nH+]c1C(=N)N,CNc1nccnc1C(N)=[NH2+],CNc1[nH+]ccnc1C(=N)N	CNc1nccnc1C(=N)N	mol3973	CNc1nccnc1C(=N)N