pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.83	AttenGpKa training set	0	-1	COc1cc[nH+]c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)O)c1	COc1ccnc(C(=O)N2CCC[C@@H]2C(=O)[O-])c1	mol29464	COc1ccnc(C(=O)N2CCCC2C(=O)O)c1