pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.93	Datawarrior	0	-1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	[S-]CCNCc1cccs1	mol13022	SCCNCc1cccs1
8.9300003	OCHEM	0	-1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	[S-]CCNCc1cccs1	mol13022	SCCNCc1cccs1
5.07000017166138	QSARToolbox	1	0	SCC[NH2+]Cc1cccs1	SCCNCc1cccs1,[S-]CC[NH2+]Cc1cccs1	mol13022	SCCNCc1cccs1