pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	Baltruschat ChEMBL	1	0	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3[NH3+])c2)cs1,NC(=[NH2+])Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1nc(-c2cccc([NH2+]c3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1[nH+]c(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	mol21363	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1
6.2	Baltruschat ChEMBL	1	0	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3[NH3+])c2)cs1,NC(=[NH2+])Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1nc(-c2cccc([NH2+]c3n[s+]([O-])nc3N)c2)cs1,N=C(N)Nc1[nH+]c(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1	mol21363	N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1