pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	AttenGpKa training set	1	0	CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1,CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1	CCN(CC)CCN=C(c1ccccc1)c1ccccc1	mol27977	CCN(CC)CCN=C(c1ccccc1)c1ccccc1
3.8	AttenGpKa training set	2	1	CC[NH+](CC)CC[NH+]=C(c1ccccc1)c1ccccc1	CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1,CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1	mol27977	CCN(CC)CCN=C(c1ccccc1)c1ccccc1