pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.7	AttenGpKa training set	1	0	c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1,c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1	mol27982	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1
5.3	AttenGpKa training set	2	1	c1ccc(C(=[NH+]CCC[NH+]2CCOCC2)c2ccccc2)cc1	c1ccc(C(=[NH+]CCCN2CCOCC2)c2ccccc2)cc1,c1ccc(C(=NCCC[NH+]2CCOCC2)c2ccccc2)cc1	mol27982	c1ccc(C(=NCCCN2CCOCC2)c2ccccc2)cc1