pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.2	Baltruschat ChEMBL	1	0	COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C)=[NH+]2)cc1C,COc1c(C)cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(C)C(N)=N2)cc1C,COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C	COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C	mol17087	COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C