pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.50999999046326	QSARToolbox	2	1	COC(=O)[C@@H](NC(=[OH+])Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1,COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=[OH+])OC)C(C)(C)S1	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)OC)C(C)(C)S1	mol37596	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)OC)C(C)(C)S1