pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.68	Datawarrior	1	0	Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
3.4	Datawarrior	1	0	Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
3.40000009536743	QSARToolbox	1	0	Nc1n[nH]c(N)c1/[NH+]=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c([NH3+])c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH][nH+]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1n[nH]c(N)c1/N=[NH+]/c1ccc(C(=O)O)cc1	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1,Nc1[nH]nc([NH3+])c1/N=N/c1ccc(C(=O)[O-])cc1	mol14942	Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1