pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.01000022888184	QSARToolbox	3	2	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC,CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC	mol37634	CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC