pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	Manchester	0	-1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3C(=O)OC(C)(C)C)c2n1,COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	mol2670	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1
6.8	Manchester	1	0	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1	mol2670	COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1