pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.6	OCHEM	1	0	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)CO[C@H]3F)c2)cn1,COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)c[nH+]1	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1	mol19816	COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1