pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.98	Datawarrior	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
7.80000019073486	QSARToolbox	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
8.17000007629395	QSARToolbox	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS
7.88	AttenGpKa training set	1	0	C[N+](C)(C)CCS	C[N+](C)(C)CC[S-]	mol15973	C[N+](C)(C)CCS