pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1	mol2668	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1
5.2	Manchester	2	1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1,COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1	mol2668	COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1