pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.1	Baltruschat ChEMBL	1	0	CSc1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1ccccc1S2,CSc1ccc2c(c1)[C@@H]([NH+]1CCN(C)CC1)Cc1ccccc1S2	CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2	mol20752	CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2