pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.73	AttenGpKa training set	1	0	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](CC)CC)ccc1-2	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2	mol24483	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
9.35	AttenGpKa training set	1	0	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](CC)CC)ccc1-2	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2	mol24483	CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2