pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	OCHEM	2	1	COc1cnc(C(=O)Nc2cc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)cc[nH+]2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)cc[nH+]2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)cc[nH+]2)cn1	COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)cc[nH+]2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)ccn2)cn1,COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)c[nH+]1,COc1c[nH+]c(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1	mol19808	COc1cnc(C(=O)Nc2cc([C@@]3(C)N=C(N)CO[C@@H]3F)ccn2)cn1