pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.74	OCHEM	0	-1	C[S@+]([O-])CC(=O)/C=N/O	C[S@+]([O-])CC(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
7.73999977111816	QSARToolbox	0	-1	C[S@+]([O-])CC(=O)/C=N/O	C[S@+]([O-])CC(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
12.2299995422363	QSARToolbox	-1	-2	C[S@+]([O-])CC(=O)/C=N/[O-]	C[S@+]([O-])[CH-]C(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O
12.23	AttenGpKa training set	-1	-2	C[S@+]([O-])CC(=O)/C=N/[O-]	C[S@+]([O-])[CH-]C(=O)/C=N/[O-]	mol18105	C[S+]([O-])CC(=O)/C=N/O