pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.8	Baltruschat ChEMBL	1	0	COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1,COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)C[NH+]=C32)cc1,COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CC(F)(F)CN=C32)cc1	COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1	mol18798	COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1