pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	Baltruschat ChEMBL	1	0	C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1C[NH3+]	C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	mol16101	C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN