pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	IUPAC digitized pKa	1	0	[NH3+]C[C@@H](S)C1CCCCC1	NC[C@@H](S)C1CCCCC1,[NH3+]C[C@@H]([S-])C1CCCCC1	mol10718	NCC(S)C1CCCCC1