pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.81	Datawarrior	1	0	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
3.48	Datawarrior	2	1	Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(O)cc1	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
3.48000001907349	QSARToolbox	2	1	Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccc([O-])cc1,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccc(O)cc1	Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(O)cc1,Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(O)cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(O)cc1	mol14559	Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1