pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.68	AttenGpKa training set	2	1	CCCc1[nH+]c(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC	CCCc1nc(C(C)(C)C)[nH+]c(C(C)(C)C)c1CC,CCCc1[nH+]c(C(C)(C)C)nc(C(C)(C)C)c1CC	mol25837	CCCc1nc(C(C)(C)C)nc(C(C)(C)C)c1CC