pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.96	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2	mol24704	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2
7.7	AttenGpKa training set	1	0	C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2	mol24704	C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2