pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.6	OCHEM	2	1	COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1	COc1c[nH+]c(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccnc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2cc[nH+]c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1,COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)c[nH+]1	mol19809	COc1cnc(C(=O)Nc2ccnc([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1