pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.01	Datawarrior	0	-1	CCN(CC)CCS,CC[NH+](CC)CC[S-]	CCN(CC)CC[S-]	mol12482	CCN(CC)CCS
10.75	AttenGpKa training set	0	-1	CCN(CC)CCS,CC[NH+](CC)CC[S-]	CCN(CC)CC[S-]	mol12482	CCN(CC)CCS
7.72	Datawarrior	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.7199998	OCHEM	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
6.25	QSARToolbox	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.69000005722046	QSARToolbox	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS
7.8	AttenGpKa training set	1	0	CC[NH+](CC)CCS	CCN(CC)CCS,CC[NH+](CC)CC[S-]	mol12482	CCN(CC)CCS