pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.55	AttenGpKa training set	1	0	CC[NH+](CC)c1ncnc2nc[nH]c12,CCN(CC)c1ncnc2[nH+]c[nH]c12,CCN(CC)c1[nH+]cnc2nc[nH]c12,CCN(CC)c1nc[nH+]c2nc[nH]c12	CCN(CC)c1ncnc2nc[nH]c12	mol29562	CCN(CC)c1ncnc2nc[nH]c12