pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.59000015258789	QSARToolbox	-1	-2	CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)[O-],CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)O	CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]	mol37597	CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O