pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.53	AttenGpKa training set	1	0	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2	C1COCCN2CCOCCOCCN(CCO1)CCOCC2	mol24687	C1COCCN2CCOCCOCCN(CCO1)CCOCC2
7.5	AttenGpKa training set	2	1	C1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCC2	C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2	mol24687	C1COCCN2CCOCCOCCN(CCO1)CCOCC2