pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.28	Datawarrior	0	-1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	[S-]CCNCCc1ccccc1	mol12640	SCCNCCc1ccccc1
8.11	Datawarrior	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.85	Datawarrior	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.8499999	OCHEM	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
5.8899998664856	QSARToolbox	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1
7.84999990463257	QSARToolbox	1	0	SCC[NH2+]CCc1ccccc1	SCCNCCc1ccccc1,[S-]CC[NH2+]CCc1ccccc1	mol12640	SCCNCCc1ccccc1