pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.01	OCHEM	0	-1	COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC	COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)[O-])cc32)c1C)C(=O)OC	mol32257	COC(=O)CC[C@H](NC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc32)c1C)C(=O)OC