pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.3	Baltruschat ChEMBL	2	1	COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F	COc1cccc(-c2cccc([C@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1F,COc1cccc(-c2cccc([C@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F	mol18797	COc1cccc(-c2cccc([C@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1F