pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.21	AttenGpKa training set	0	-1	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]	mol22484	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O
10.12	AttenGpKa training set	-1	-2	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]	CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)[O-]	mol22484	CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O