pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.0	AttenGpKa training set	0	-1	OCC[NH+](CCO)c1ccc([S-])cc1,OCCN(CCO)c1ccc(S)cc1	OCCN(CCO)c1ccc([S-])cc1	mol28247	OCCN(CCO)c1ccc(S)cc1