pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.14	Manchester	1	0	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2n1	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1	mol2637	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1
4.54	Manchester	2	1	COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2[nH+]1,COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1,COc1ccc2nccc(CC[C@]3(O)CC[C@@H]([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2n1	mol2637	COc1ccc2nccc(CC[C@]3(O)CC[C@@H](NCc4ccc5c(c4)NC(=O)CO5)CC3)c2n1