pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.9	Datawarrior	0	-1	CCC[NH2+]CC[S-],CCCNCCS	CCCNCC[S-]	mol15972	CCCNCCS
10.8999996185303	QSARToolbox	0	-1	CCC[NH2+]CC[S-],CCCNCCS	CCCNCC[S-]	mol15972	CCCNCCS
7.92	Datawarrior	1	0	CCC[NH2+]CCS	CCC[NH2+]CC[S-],CCCNCCS	mol15972	CCCNCCS
7.9200001	OCHEM	1	0	CCC[NH2+]CCS	CCC[NH2+]CC[S-],CCCNCCS	mol15972	CCCNCCS