pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.11	Datawarrior	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
8.1099997	OCHEM	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1
5.8899998664856	QSARToolbox	1	0	CC[NH+](CC)CCSC1CCCCC1	CCN(CC)CCSC1CCCCC1	mol13250	CCN(CC)CCSC1CCCCC1