pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.22	Datawarrior	0	-1	Nc1n[nH]c(N)c1/N=N/c1ccccc1O	Nc1n[nH]c(N)c1/N=N/c1ccccc1[O-],Nc1n[n-]c(N)c1/N=N/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
3.51	Datawarrior	2	1	Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1O	Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1O,Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1O,Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O
3.50999999046326	QSARToolbox	2	1	Nc1n[nH]c([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/N=[NH+]/c1ccccc1O,Nc1[nH]nc([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c([NH3+])c1/[NH+]=[NH+]/c1ccccc1[O-],Nc1n[nH]c(N)c1/[NH+]=[NH+]/c1ccccc1O,[NH3+]c1n[nH]c([NH3+])c1/N=N/c1ccccc1O	Nc1n[nH]c([NH3+])c1/N=N/c1ccccc1O,Nc1[nH][nH+]c(N)c1/N=N/c1ccccc1O,Nc1[nH]nc([NH3+])c1/N=N/c1ccccc1O,Nc1n[nH]c(N)c1/[NH+]=N/c1ccccc1O,Nc1n[nH]c(N)c1/N=[NH+]/c1ccccc1O	mol14558	Nc1n[nH]c(N)c1/N=N/c1ccccc1O