pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.61	OCHEM	1	0	C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	mol419	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
9.5	OCHEM	1	0	C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	mol419	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
7.79	OCHEM	1	0	C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S@@+](C)[O-])cc21	mol419	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21