pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.17999994754791	QSARToolbox	2	1	COC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=[OH+])OC)SC1(C)C,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(=O)OC)C(C)(C)S1	mol37803	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1