pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1	mol2687	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1
5.3	Manchester	2	1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH+]3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2[nH+]1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2[nH+]cc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)C[NH+]3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(c[nH+]4)OCCO5)CN3C)c2n1	mol2687	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1