pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.05	AttenGpKa training set	0	-1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	[S-]CCN1CCCCC1	mol24535	SCCN1CCCCC1
7.94999980926514	QSARToolbox	1	0	SCC[NH+]1CCCCC1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	mol24535	SCCN1CCCCC1
7.95	AttenGpKa training set	1	0	SCC[NH+]1CCCCC1	SCCN1CCCCC1,[S-]CC[NH+]1CCCCC1	mol24535	SCCN1CCCCC1