pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.1	AttenGpKa training set	1	0	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)[NH+]=C(NC2CC2)N1,COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@]1(Cl)NC(NC2CC2)=NC(NC(C)C)=[NH+]1	COc1ccc2c(c1)O[C@@H](O)C(=O)N2O[C@@]1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1	mol30058	COc1ccc2c(c1)OC(O)C(=O)N2OC1(Cl)N=C(NC(C)C)N=C(NC2CC2)N1