pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.15	IUPAC digitized pKa	0	-1	Cc1n[nH]c2ncnc(N)c12	Cc1n[n-]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
11.11	Datawarrior	0	-1	Cc1n[nH]c2ncnc(N)c12	Cc1n[n-]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.57	IUPAC digitized pKa	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.61	Datawarrior	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.6100001	OCHEM	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12
4.6100001335144	QSARToolbox	1	0	Cc1n[nH]c2ncnc([NH3+])c12,Cc1n[nH]c2[nH+]cnc(N)c12,Cc1n[nH]c2nc[nH+]c(N)c12,Cc1[nH+][nH]c2ncnc(N)c12	Cc1n[nH]c2ncnc(N)c12	mol4927	Cc1n[nH]c2ncnc(N)c12