pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.35	OCHEM	0	-1	[NH3+][C@H](CCCCCSc1ccccc1O)C(=O)[O-]	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)[O-],N[C@H](CCCCCSc1ccccc1O)C(=O)[O-]	mol17412	NC(CCCCCSc1ccccc1O)C(=O)O
9.35000038146973	QSARToolbox	0	-1	[NH3+][C@H](CCCCCSc1ccccc1O)C(=O)[O-]	[NH3+][C@H](CCCCCSc1ccccc1[O-])C(=O)[O-],N[C@H](CCCCCSc1ccccc1O)C(=O)[O-]	mol17412	NC(CCCCCSc1ccccc1O)C(=O)O