{"record_id": "MCB_QM9_A3_BFC8332E939DA9F3", "masked_smiles": "[*:1]C(=O)C1COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.584179389450753, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2302, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.3974, "equivalent_wavelength_nm": 281.949, "transition_dipole_norm_D": 0.068823}, {"state": 2, "excitation_energy_eV": 5.2593, "equivalent_wavelength_nm": 235.743, "transition_dipole_norm_D": 0.164394}, {"state": 3, "excitation_energy_eV": 6.7159, "equivalent_wavelength_nm": 184.613, "transition_dipole_norm_D": 0.359264}, {"state": 4, "excitation_energy_eV": 6.8033, "equivalent_wavelength_nm": 182.241, "transition_dipole_norm_D": 0.714343}, {"state": 5, "excitation_energy_eV": 6.9084, "equivalent_wavelength_nm": 179.469, "transition_dipole_norm_D": 0.751508}, {"state": 6, "excitation_energy_eV": 7.0097, "equivalent_wavelength_nm": 176.875, "transition_dipole_norm_D": 0.518175}, {"state": 7, "excitation_energy_eV": 7.3634, "equivalent_wavelength_nm": 168.379, "transition_dipole_norm_D": 0.956079}, {"state": 8, "excitation_energy_eV": 7.464, "equivalent_wavelength_nm": 166.11, "transition_dipole_norm_D": 1.293297}, {"state": 9, "excitation_energy_eV": 7.6119, "equivalent_wavelength_nm": 162.882, "transition_dipole_norm_D": 0.195759}, {"state": 10, "excitation_energy_eV": 7.7852, "equivalent_wavelength_nm": 159.256, "transition_dipole_norm_D": 0.407956}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 572.0, "relative_intensity": 0.05644821025656902}, {"wavenumber_cm-1": 667.0, "relative_intensity": 0.03334997346911818}, {"wavenumber_cm-1": 808.0, "relative_intensity": 0.0692836702995306}, {"wavenumber_cm-1": 914.0, "relative_intensity": 0.23722229336321138}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.3999174934942386}, {"wavenumber_cm-1": 1007.0, "relative_intensity": 0.23152039768956778}, {"wavenumber_cm-1": 1150.0, "relative_intensity": 0.45558781287078803}, {"wavenumber_cm-1": 1203.0, "relative_intensity": 0.06979118601424812}, {"wavenumber_cm-1": 1345.0, "relative_intensity": 0.3836599816363744}, {"wavenumber_cm-1": 1417.0, "relative_intensity": 0.11017989600120212}, {"wavenumber_cm-1": 1722.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2912.0, "relative_intensity": 0.4721253807776349}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.337323497804029}, {"wavenumber_cm-1": 2972.0, "relative_intensity": 0.22332308464629327}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 0.1732211830371117}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.07014264190518922}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 667.0, "relative_intensity": 0.03130964461338891}, {"wavenumber_cm-1": 808.0, "relative_intensity": 0.041036111546776714}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.04052099879949072}, {"wavenumber_cm-1": 1139.0, "relative_intensity": 0.047752374457845734}, {"wavenumber_cm-1": 1417.0, "relative_intensity": 0.05687322139606045}, {"wavenumber_cm-1": 1486.0, "relative_intensity": 0.08665411069639492}, {"wavenumber_cm-1": 1722.0, "relative_intensity": 0.053889149349309315}, {"wavenumber_cm-1": 2913.0, "relative_intensity": 0.667940722175636}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.9369100217523391}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.634933334841793}, {"wavenumber_cm-1": 2971.0, "relative_intensity": 0.885986789287566}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 0.3744318524939439}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.42219029506400507}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.943775, "integration": 4}, {"shielding_ppm": 27.9243, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -21.9604, "degeneracy": 1}, {"shielding_ppm": 113.67865, "degeneracy": 2}, {"shielding_ppm": 140.1507, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)C1COC1", "O=CC(=O)C1COC1", "NC(=O)C1COC1", "CC(=O)C(=O)C1COC1"]}
{"record_id": "MCB_QM9_A3_93D3F171694A478A", "masked_smiles": "[*:1]C(=O)N1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.146037610837769, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2894, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.1816, "equivalent_wavelength_nm": 200.57, "transition_dipole_norm_D": 0.782248}, {"state": 2, "excitation_energy_eV": 6.3929, "equivalent_wavelength_nm": 193.94, "transition_dipole_norm_D": 0.292207}, {"state": 3, "excitation_energy_eV": 6.6872, "equivalent_wavelength_nm": 185.405, "transition_dipole_norm_D": 0.608181}, {"state": 4, "excitation_energy_eV": 6.7679, "equivalent_wavelength_nm": 183.194, "transition_dipole_norm_D": 0.364595}, {"state": 5, "excitation_energy_eV": 7.0792, "equivalent_wavelength_nm": 175.139, "transition_dipole_norm_D": 2.121163}, {"state": 6, "excitation_energy_eV": 7.0991, "equivalent_wavelength_nm": 174.648, "transition_dipole_norm_D": 0.944441}, {"state": 7, "excitation_energy_eV": 7.3209, "equivalent_wavelength_nm": 169.356, "transition_dipole_norm_D": 0.731504}, {"state": 8, "excitation_energy_eV": 7.3492, "equivalent_wavelength_nm": 168.704, "transition_dipole_norm_D": 0.832628}, {"state": 9, "excitation_energy_eV": 7.7066, "equivalent_wavelength_nm": 160.881, "transition_dipole_norm_D": 0.670236}, {"state": 10, "excitation_energy_eV": 7.8392, "equivalent_wavelength_nm": 158.159, "transition_dipole_norm_D": 0.365328}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 658.0, "relative_intensity": 0.03874445924829882}, {"wavenumber_cm-1": 737.0, "relative_intensity": 0.04265340672609948}, {"wavenumber_cm-1": 1033.0, "relative_intensity": 0.06007377932084339}, {"wavenumber_cm-1": 1132.0, "relative_intensity": 0.04699827669958499}, {"wavenumber_cm-1": 1296.0, "relative_intensity": 0.05834931568766248}, {"wavenumber_cm-1": 1374.0, "relative_intensity": 0.9744059111066231}, {"wavenumber_cm-1": 1571.0, "relative_intensity": 0.31518976630450557}, {"wavenumber_cm-1": 1689.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.15175083547132923}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.1061576031406787}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.11461262788133642}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.06564030847414005}, {"wavenumber_cm-1": 3448.0, "relative_intensity": 0.061702698534070746}, {"wavenumber_cm-1": 3559.0, "relative_intensity": 0.07196721124980258}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 904.0, "relative_intensity": 0.05449570157263748}, {"wavenumber_cm-1": 937.0, "relative_intensity": 0.10006647181317643}, {"wavenumber_cm-1": 1166.0, "relative_intensity": 0.07331508101050306}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.05401028525004906}, {"wavenumber_cm-1": 1487.0, "relative_intensity": 0.0571850869670563}, {"wavenumber_cm-1": 1689.0, "relative_intensity": 0.05951237746273809}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.6011565308202832}, {"wavenumber_cm-1": 2942.0, "relative_intensity": 0.8483516144839381}, {"wavenumber_cm-1": 2954.0, "relative_intensity": 0.5724398043593164}, {"wavenumber_cm-1": 2980.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.40958895942261087}, {"wavenumber_cm-1": 3448.0, "relative_intensity": 0.6721165070600637}, {"wavenumber_cm-1": 3559.0, "relative_intensity": 0.29774067651697234}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.83065, "integration": 4}, {"shielding_ppm": 29.712600000000002, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 24.2197, "degeneracy": 1}, {"shielding_ppm": 135.84480000000002, "degeneracy": 2}, {"shielding_ppm": 170.0967, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)C(=O)N1CCC1", "NC(=O)N1CCC1", "COC(=O)N1CCC1", "N#CC(=O)N1CCC1"]}
{"record_id": "MCB_QM9_A3_9BB875535FD8F9F9", "masked_smiles": "[*:1]C(=O)OC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.396398487765481, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3242, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9803, "equivalent_wavelength_nm": 177.62, "transition_dipole_norm_D": 0.101738}, {"state": 2, "excitation_energy_eV": 7.2749, "equivalent_wavelength_nm": 170.427, "transition_dipole_norm_D": 0.538178}, {"state": 3, "excitation_energy_eV": 7.4991, "equivalent_wavelength_nm": 165.332, "transition_dipole_norm_D": 1.088352}, {"state": 4, "excitation_energy_eV": 7.9645, "equivalent_wavelength_nm": 155.671, "transition_dipole_norm_D": 0.145151}, {"state": 5, "excitation_energy_eV": 8.0543, "equivalent_wavelength_nm": 153.935, "transition_dipole_norm_D": 1.062036}, {"state": 6, "excitation_energy_eV": 8.166, "equivalent_wavelength_nm": 151.83, "transition_dipole_norm_D": 1.013984}, {"state": 7, "excitation_energy_eV": 8.3646, "equivalent_wavelength_nm": 148.225, "transition_dipole_norm_D": 2.081604}, {"state": 8, "excitation_energy_eV": 8.548, "equivalent_wavelength_nm": 145.045, "transition_dipole_norm_D": 1.638509}, {"state": 9, "excitation_energy_eV": 8.5696, "equivalent_wavelength_nm": 144.679, "transition_dipole_norm_D": 0.915573}, {"state": 10, "excitation_energy_eV": 8.7261, "equivalent_wavelength_nm": 142.084, "transition_dipole_norm_D": 1.205061}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 749.0, "relative_intensity": 0.03857871892054068}, {"wavenumber_cm-1": 1005.0, "relative_intensity": 0.3357618666642892}, {"wavenumber_cm-1": 1067.0, "relative_intensity": 0.0642147289655489}, {"wavenumber_cm-1": 1102.0, "relative_intensity": 0.2522347745417002}, {"wavenumber_cm-1": 1164.0, "relative_intensity": 0.05686543858409571}, {"wavenumber_cm-1": 1290.0, "relative_intensity": 0.8896010118428297}, {"wavenumber_cm-1": 1327.0, "relative_intensity": 0.2142347663727378}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.18333655650730524}, {"wavenumber_cm-1": 1461.0, "relative_intensity": 0.03834796781270908}, {"wavenumber_cm-1": 1559.0, "relative_intensity": 0.31894427877786424}, {"wavenumber_cm-1": 1729.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2932.0, "relative_intensity": 0.07087357951582117}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.18689334725350287}, {"wavenumber_cm-1": 3483.0, "relative_intensity": 0.12710474320696968}, {"wavenumber_cm-1": 3609.0, "relative_intensity": 0.13472640028480107}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1439.0, "relative_intensity": 0.060980645504414635}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.3078902631339886}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.5256812584689676}, {"wavenumber_cm-1": 3483.0, "relative_intensity": 0.3994870246042254}, {"wavenumber_cm-1": 3609.0, "relative_intensity": 0.17296625334527338}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.7964, "integration": 1}, {"shielding_ppm": 30.622133333333334, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 27.0207, "degeneracy": 1}, {"shielding_ppm": 116.5002, "degeneracy": 1}, {"shielding_ppm": 164.97125, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)OC(N)=O", "CC(=O)C(=O)OC(C)C", "CC(C)OC(=O)C#N"]}
{"record_id": "MCB_QM9_A3_7CD2F406E74AFA61", "masked_smiles": "[*:1]CC(C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.412845733975865, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2135, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.0635, "equivalent_wavelength_nm": 305.117, "transition_dipole_norm_D": 0.576304}, {"state": 2, "excitation_energy_eV": 4.3681, "equivalent_wavelength_nm": 283.84, "transition_dipole_norm_D": 0.100995}, {"state": 3, "excitation_energy_eV": 4.4948, "equivalent_wavelength_nm": 275.839, "transition_dipole_norm_D": 0.096436}, {"state": 4, "excitation_energy_eV": 4.9786, "equivalent_wavelength_nm": 249.034, "transition_dipole_norm_D": 0.441964}, {"state": 5, "excitation_energy_eV": 5.2747, "equivalent_wavelength_nm": 235.055, "transition_dipole_norm_D": 0.17375}, {"state": 6, "excitation_energy_eV": 5.4615, "equivalent_wavelength_nm": 227.015, "transition_dipole_norm_D": 0.061902}, {"state": 7, "excitation_energy_eV": 5.7522, "equivalent_wavelength_nm": 215.542, "transition_dipole_norm_D": 0.912631}, {"state": 8, "excitation_energy_eV": 5.9016, "equivalent_wavelength_nm": 210.086, "transition_dipole_norm_D": 1.54098}, {"state": 9, "excitation_energy_eV": 6.0642, "equivalent_wavelength_nm": 204.453, "transition_dipole_norm_D": 0.233474}, {"state": 10, "excitation_energy_eV": 7.0076, "equivalent_wavelength_nm": 176.928, "transition_dipole_norm_D": 0.78214}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 506.0, "relative_intensity": 0.055633410051227954}, {"wavenumber_cm-1": 636.0, "relative_intensity": 0.02419347617813019}, {"wavenumber_cm-1": 774.0, "relative_intensity": 0.034241843923787256}, {"wavenumber_cm-1": 831.0, "relative_intensity": 0.07403032774014684}, {"wavenumber_cm-1": 927.0, "relative_intensity": 0.071202512837378}, {"wavenumber_cm-1": 1037.0, "relative_intensity": 0.04765134225732962}, {"wavenumber_cm-1": 1142.0, "relative_intensity": 0.0793867854772624}, {"wavenumber_cm-1": 1192.0, "relative_intensity": 0.14057618000513386}, {"wavenumber_cm-1": 1268.0, "relative_intensity": 0.049811580720178945}, {"wavenumber_cm-1": 1347.0, "relative_intensity": 0.10554658917743183}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.07930868510736763}, {"wavenumber_cm-1": 1717.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1752.0, "relative_intensity": 0.23064530639953673}, {"wavenumber_cm-1": 2811.0, "relative_intensity": 0.18069056527710964}, {"wavenumber_cm-1": 2846.0, "relative_intensity": 0.1207871050505727}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.03299971084593069}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 614.0, "relative_intensity": 0.031199209245357695}, {"wavenumber_cm-1": 799.0, "relative_intensity": 0.044739571657183584}, {"wavenumber_cm-1": 1268.0, "relative_intensity": 0.034983373652363925}, {"wavenumber_cm-1": 1363.0, "relative_intensity": 0.038240976343437656}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.07422158004090328}, {"wavenumber_cm-1": 1718.0, "relative_intensity": 0.06568541475569944}, {"wavenumber_cm-1": 1752.0, "relative_intensity": 0.08283924325260958}, {"wavenumber_cm-1": 2811.0, "relative_intensity": 0.6163630995486691}, {"wavenumber_cm-1": 2846.0, "relative_intensity": 0.6714115563937506}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.7046699671069507}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.31648290830155695}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.39168687066063534}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 0.4036872550331018}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.6307, "integration": 2}, {"shielding_ppm": 27.193, "integration": 1}, {"shielding_ppm": 28.46935, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -16.845599999999997, "degeneracy": 2}, {"shielding_ppm": 122.7072, "degeneracy": 1}, {"shielding_ppm": 150.1886, "degeneracy": 1}]}}, "candidate_completed_smiles": ["O=CC(C=O)CO", "NC(=O)CC(C=O)C=O", "O=CCC(C=O)C=O", "CC(=O)CC(C=O)C=O"]}
{"record_id": "MCB_QM9_A3_DF6B46BD1891D2D1", "masked_smiles": "[*:1]C(C)(C)OC=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.844902197709594, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2791, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5622, "equivalent_wavelength_nm": 222.905, "transition_dipole_norm_D": 0.257087}, {"state": 2, "excitation_energy_eV": 7.401, "equivalent_wavelength_nm": 167.524, "transition_dipole_norm_D": 0.257836}, {"state": 3, "excitation_energy_eV": 7.7147, "equivalent_wavelength_nm": 160.712, "transition_dipole_norm_D": 2.321538}, {"state": 4, "excitation_energy_eV": 7.8655, "equivalent_wavelength_nm": 157.63, "transition_dipole_norm_D": 0.142758}, {"state": 5, "excitation_energy_eV": 8.0148, "equivalent_wavelength_nm": 154.694, "transition_dipole_norm_D": 0.549811}, {"state": 6, "excitation_energy_eV": 8.0784, "equivalent_wavelength_nm": 153.476, "transition_dipole_norm_D": 1.188387}, {"state": 7, "excitation_energy_eV": 8.6236, "equivalent_wavelength_nm": 143.773, "transition_dipole_norm_D": 1.10406}, {"state": 8, "excitation_energy_eV": 8.6355, "equivalent_wavelength_nm": 143.575, "transition_dipole_norm_D": 0.118416}, {"state": 9, "excitation_energy_eV": 8.8356, "equivalent_wavelength_nm": 140.323, "transition_dipole_norm_D": 0.240009}, {"state": 10, "excitation_energy_eV": 8.9868, "equivalent_wavelength_nm": 137.963, "transition_dipole_norm_D": 0.751672}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 551.0, "relative_intensity": 0.027115972042966938}, {"wavenumber_cm-1": 889.0, "relative_intensity": 0.0746574904097535}, {"wavenumber_cm-1": 1118.0, "relative_intensity": 0.879119021665598}, {"wavenumber_cm-1": 1241.0, "relative_intensity": 0.14343411176013016}, {"wavenumber_cm-1": 1360.0, "relative_intensity": 0.07630394439451242}, {"wavenumber_cm-1": 1753.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2884.0, "relative_intensity": 0.11110124359798867}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 0.07845734865085664}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.20277299557426468}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1438.0, "relative_intensity": 0.06740079280729469}, {"wavenumber_cm-1": 1753.0, "relative_intensity": 0.037094592024249}, {"wavenumber_cm-1": 2884.0, "relative_intensity": 0.08922324360619652}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.5772922652846483}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.009, "integration": 1}, {"shielding_ppm": 30.447916666666668, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 23.8301, "degeneracy": 1}, {"shielding_ppm": 107.1818, "degeneracy": 1}, {"shielding_ppm": 157.30915, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)(OC=O)C(N)=O", "CC(C)(C)OC=O", "CC(C)(C=O)OC=O", "CC(=O)C(C)(C)OC=O"]}
{"record_id": "MCB_QM9_A3_A87FD55731782952", "masked_smiles": "[*:1]NC(C)(C)C#N", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.477766562760732, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2745, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.007, "equivalent_wavelength_nm": 206.4, "transition_dipole_norm_D": 0.456795}, {"state": 2, "excitation_energy_eV": 6.1724, "equivalent_wavelength_nm": 200.869, "transition_dipole_norm_D": 0.392263}, {"state": 3, "excitation_energy_eV": 6.4752, "equivalent_wavelength_nm": 191.475, "transition_dipole_norm_D": 0.489457}, {"state": 4, "excitation_energy_eV": 7.2438, "equivalent_wavelength_nm": 171.159, "transition_dipole_norm_D": 0.654506}, {"state": 5, "excitation_energy_eV": 7.4122, "equivalent_wavelength_nm": 167.27, "transition_dipole_norm_D": 0.712642}, {"state": 6, "excitation_energy_eV": 7.7598, "equivalent_wavelength_nm": 159.778, "transition_dipole_norm_D": 0.10699}, {"state": 7, "excitation_energy_eV": 7.9327, "equivalent_wavelength_nm": 156.295, "transition_dipole_norm_D": 0.78221}, {"state": 8, "excitation_energy_eV": 8.0827, "equivalent_wavelength_nm": 153.395, "transition_dipole_norm_D": 0.321199}, {"state": 9, "excitation_energy_eV": 8.1269, "equivalent_wavelength_nm": 152.56, "transition_dipole_norm_D": 0.462049}, {"state": 10, "excitation_energy_eV": 8.1564, "equivalent_wavelength_nm": 152.008, "transition_dipole_norm_D": 0.363814}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 553.0, "relative_intensity": 0.10047240604903941}, {"wavenumber_cm-1": 658.0, "relative_intensity": 0.6331337553790477}, {"wavenumber_cm-1": 719.0, "relative_intensity": 0.8804792171051969}, {"wavenumber_cm-1": 927.0, "relative_intensity": 0.044309323511446265}, {"wavenumber_cm-1": 1054.0, "relative_intensity": 0.1305574147591947}, {"wavenumber_cm-1": 1081.0, "relative_intensity": 0.177393996268778}, {"wavenumber_cm-1": 1141.0, "relative_intensity": 0.4288663743809406}, {"wavenumber_cm-1": 1190.0, "relative_intensity": 0.707007968095668}, {"wavenumber_cm-1": 1225.0, "relative_intensity": 0.3019051177245658}, {"wavenumber_cm-1": 1353.0, "relative_intensity": 0.15329276118102692}, {"wavenumber_cm-1": 1372.0, "relative_intensity": 0.1413401069910452}, {"wavenumber_cm-1": 1429.0, "relative_intensity": 0.1979292286658371}, {"wavenumber_cm-1": 1457.0, "relative_intensity": 0.2038272935612957}, {"wavenumber_cm-1": 1478.0, "relative_intensity": 0.27588590628558424}, {"wavenumber_cm-1": 2274.0, "relative_intensity": 0.0738038868842902}, {"wavenumber_cm-1": 2866.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.27111825371614956}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.5027775250878596}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.7914610176596809}, {"wavenumber_cm-1": 3405.0, "relative_intensity": 0.02913210531466499}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 658.0, "relative_intensity": 0.046523511077572646}, {"wavenumber_cm-1": 927.0, "relative_intensity": 0.03293300052517402}, {"wavenumber_cm-1": 1433.0, "relative_intensity": 0.08513068952765891}, {"wavenumber_cm-1": 2274.0, "relative_intensity": 0.45319650795881133}, {"wavenumber_cm-1": 2866.0, "relative_intensity": 0.5624177183852304}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.7002442861791434}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.6900658322610271}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.7320285810223347}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.7306792591610981}, {"wavenumber_cm-1": 3405.0, "relative_intensity": 0.390196304181348}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.382733333333334, "integration": 6}, {"shielding_ppm": 31.3084, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 58.0767, "degeneracy": 1}, {"shielding_ppm": 133.3968, "degeneracy": 1}, {"shielding_ppm": 161.80885, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)(C#N)NC(N)=O", "CC(=O)NC(C)(C)C#N", "CNC(C)(C)C#N", "CC(C)(C#N)NC=O"]}
{"record_id": "MCB_QM9_A3_7AFAE7450D2BA2F9", "masked_smiles": "[*:1]CC(CO)CO", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.340510373997368, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.225, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.4192, "equivalent_wavelength_nm": 280.558, "transition_dipole_norm_D": 0.065764}, {"state": 2, "excitation_energy_eV": 5.3853, "equivalent_wavelength_nm": 230.227, "transition_dipole_norm_D": 0.49143}, {"state": 3, "excitation_energy_eV": 6.307, "equivalent_wavelength_nm": 196.582, "transition_dipole_norm_D": 0.443983}, {"state": 4, "excitation_energy_eV": 6.8591, "equivalent_wavelength_nm": 180.759, "transition_dipole_norm_D": 0.28623}, {"state": 5, "excitation_energy_eV": 6.8741, "equivalent_wavelength_nm": 180.364, "transition_dipole_norm_D": 0.277849}, {"state": 6, "excitation_energy_eV": 7.2379, "equivalent_wavelength_nm": 171.299, "transition_dipole_norm_D": 0.626977}, {"state": 7, "excitation_energy_eV": 7.2982, "equivalent_wavelength_nm": 169.883, "transition_dipole_norm_D": 0.301922}, {"state": 8, "excitation_energy_eV": 7.3783, "equivalent_wavelength_nm": 168.039, "transition_dipole_norm_D": 0.213927}, {"state": 9, "excitation_energy_eV": 7.4909, "equivalent_wavelength_nm": 165.513, "transition_dipole_norm_D": 0.220791}, {"state": 10, "excitation_energy_eV": 7.5261, "equivalent_wavelength_nm": 164.739, "transition_dipole_norm_D": 0.487432}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 505.0, "relative_intensity": 0.12972413380799502}, {"wavenumber_cm-1": 687.0, "relative_intensity": 0.026329846024751708}, {"wavenumber_cm-1": 871.0, "relative_intensity": 0.10964932371032059}, {"wavenumber_cm-1": 1012.0, "relative_intensity": 0.6158529664985825}, {"wavenumber_cm-1": 1050.0, "relative_intensity": 0.7428433964813723}, {"wavenumber_cm-1": 1163.0, "relative_intensity": 0.06904890223426591}, {"wavenumber_cm-1": 1197.0, "relative_intensity": 0.19975486923090682}, {"wavenumber_cm-1": 1247.0, "relative_intensity": 0.1396581420414895}, {"wavenumber_cm-1": 1270.0, "relative_intensity": 0.17764644119501555}, {"wavenumber_cm-1": 1346.0, "relative_intensity": 0.20273354903039814}, {"wavenumber_cm-1": 1376.0, "relative_intensity": 0.19559059224701547}, {"wavenumber_cm-1": 1399.0, "relative_intensity": 0.1817888658319121}, {"wavenumber_cm-1": 1469.0, "relative_intensity": 0.04343028298986081}, {"wavenumber_cm-1": 1736.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2790.0, "relative_intensity": 0.8280199433006052}, {"wavenumber_cm-1": 2863.0, "relative_intensity": 0.3644478369065212}, {"wavenumber_cm-1": 2895.0, "relative_intensity": 0.5206764126954423}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.28953053142678614}, {"wavenumber_cm-1": 2965.0, "relative_intensity": 0.2832210312557925}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.24777173924470397}, {"wavenumber_cm-1": 3690.0, "relative_intensity": 0.22727490032769535}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 822.0, "relative_intensity": 0.03253610369601389}, {"wavenumber_cm-1": 954.0, "relative_intensity": 0.038694923387498026}, {"wavenumber_cm-1": 1375.0, "relative_intensity": 0.06370999161149078}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.040896900491010954}, {"wavenumber_cm-1": 1736.0, "relative_intensity": 0.036861622888380255}, {"wavenumber_cm-1": 2790.0, "relative_intensity": 0.8653083693686018}, {"wavenumber_cm-1": 2863.0, "relative_intensity": 0.4771239144613265}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 0.7477574951409404}, {"wavenumber_cm-1": 2923.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2965.0, "relative_intensity": 0.2564125279261592}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.2019909051396885}, {"wavenumber_cm-1": 3690.0, "relative_intensity": 0.6835156942303064}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.097475, "integration": 4}, {"shielding_ppm": 28.832, "integration": 1}, {"shielding_ppm": 29.3818, "integration": 2}, {"shielding_ppm": 31.67265, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 117.78915, "degeneracy": 2}, {"shielding_ppm": 137.6423, "degeneracy": 1}, {"shielding_ppm": 150.019, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)CC(CO)CO", "CCC(CO)CO", "O=CCC(CO)CO", "NC(=O)CC(CO)CO"]}
{"record_id": "MCB_QM9_A3_AE2202D59DBD5246", "masked_smiles": "[*:1]N(C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.7312496627274573, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2374, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.8295, "equivalent_wavelength_nm": 256.723, "transition_dipole_norm_D": 0.247642}, {"state": 2, "excitation_energy_eV": 5.4846, "equivalent_wavelength_nm": 226.059, "transition_dipole_norm_D": 0.006185}, {"state": 3, "excitation_energy_eV": 6.5107, "equivalent_wavelength_nm": 190.431, "transition_dipole_norm_D": 3.676742}, {"state": 4, "excitation_energy_eV": 6.6216, "equivalent_wavelength_nm": 187.242, "transition_dipole_norm_D": 0.032512}, {"state": 5, "excitation_energy_eV": 7.3122, "equivalent_wavelength_nm": 169.558, "transition_dipole_norm_D": 0.32617}, {"state": 6, "excitation_energy_eV": 7.5867, "equivalent_wavelength_nm": 163.423, "transition_dipole_norm_D": 1.14987}, {"state": 7, "excitation_energy_eV": 7.9278, "equivalent_wavelength_nm": 156.392, "transition_dipole_norm_D": 1.168332}, {"state": 8, "excitation_energy_eV": 8.0138, "equivalent_wavelength_nm": 154.713, "transition_dipole_norm_D": 0.751898}, {"state": 9, "excitation_energy_eV": 8.2349, "equivalent_wavelength_nm": 150.559, "transition_dipole_norm_D": 0.317009}, {"state": 10, "excitation_energy_eV": 8.2935, "equivalent_wavelength_nm": 149.496, "transition_dipole_norm_D": 0.824537}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 742.0, "relative_intensity": 0.0666578131937141}, {"wavenumber_cm-1": 1027.0, "relative_intensity": 0.27453666726939874}, {"wavenumber_cm-1": 1242.0, "relative_intensity": 0.16970804128658118}, {"wavenumber_cm-1": 1299.0, "relative_intensity": 0.121606166262076}, {"wavenumber_cm-1": 1404.0, "relative_intensity": 0.03356237152765902}, {"wavenumber_cm-1": 1458.0, "relative_intensity": 0.03164442433272179}, {"wavenumber_cm-1": 1692.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.12663702711705221}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 525.0, "relative_intensity": 0.05852200747496867}, {"wavenumber_cm-1": 835.0, "relative_intensity": 0.05342872079674102}, {"wavenumber_cm-1": 1027.0, "relative_intensity": 0.03112840047806728}, {"wavenumber_cm-1": 1406.0, "relative_intensity": 0.0561900887162366}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.06216692665900168}, {"wavenumber_cm-1": 1762.0, "relative_intensity": 0.31418349477400803}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2959.0, "relative_intensity": 0.7700625849496865}, {"wavenumber_cm-1": 3020.0, "relative_intensity": 0.3324995477225702}, {"wavenumber_cm-1": 3064.0, "relative_intensity": 0.19098482350928417}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.78275, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 19.9035, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=CN(C=O)C=O", "NC(=O)N(C=O)C=O", "CC(=O)N(C=O)C=O", "CN(C=O)C=O"]}
{"record_id": "MCB_QM9_A3_667FB15D4ABC2DAA", "masked_smiles": "[*:1]C1(C#C)CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.169496105772393, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2902, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.367, "equivalent_wavelength_nm": 194.729, "transition_dipole_norm_D": 0.161675}, {"state": 2, "excitation_energy_eV": 6.5239, "equivalent_wavelength_nm": 190.046, "transition_dipole_norm_D": 0.289929}, {"state": 3, "excitation_energy_eV": 6.5245, "equivalent_wavelength_nm": 190.029, "transition_dipole_norm_D": 0.713877}, {"state": 4, "excitation_energy_eV": 7.3949, "equivalent_wavelength_nm": 167.662, "transition_dipole_norm_D": 0.229238}, {"state": 5, "excitation_energy_eV": 7.46, "equivalent_wavelength_nm": 166.199, "transition_dipole_norm_D": 2.064998}, {"state": 6, "excitation_energy_eV": 7.6615, "equivalent_wavelength_nm": 161.828, "transition_dipole_norm_D": 0.443493}, {"state": 7, "excitation_energy_eV": 7.7376, "equivalent_wavelength_nm": 160.236, "transition_dipole_norm_D": 0.90829}, {"state": 8, "excitation_energy_eV": 7.7599, "equivalent_wavelength_nm": 159.776, "transition_dipole_norm_D": 0.965888}, {"state": 9, "excitation_energy_eV": 7.8261, "equivalent_wavelength_nm": 158.424, "transition_dipole_norm_D": 0.69799}, {"state": 10, "excitation_energy_eV": 7.8847, "equivalent_wavelength_nm": 157.247, "transition_dipole_norm_D": 0.355841}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 509.0, "relative_intensity": 0.09568588516561603}, {"wavenumber_cm-1": 569.0, "relative_intensity": 0.03781497563060224}, {"wavenumber_cm-1": 655.0, "relative_intensity": 0.70926631272362}, {"wavenumber_cm-1": 665.0, "relative_intensity": 0.6957399083042906}, {"wavenumber_cm-1": 933.0, "relative_intensity": 0.031182328884635357}, {"wavenumber_cm-1": 1164.0, "relative_intensity": 0.09434036545689975}, {"wavenumber_cm-1": 1258.0, "relative_intensity": 0.17389537012658196}, {"wavenumber_cm-1": 1431.0, "relative_intensity": 0.07913338922670342}, {"wavenumber_cm-1": 2271.0, "relative_intensity": 0.14967878396451367}, {"wavenumber_cm-1": 2972.0, "relative_intensity": 0.5881690871600829}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.19569359450125984}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 0.37096747131309943}, {"wavenumber_cm-1": 3354.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 668.0, "relative_intensity": 0.03648897692957382}, {"wavenumber_cm-1": 908.0, "relative_intensity": 0.057852191260698904}, {"wavenumber_cm-1": 933.0, "relative_intensity": 0.054373116697194114}, {"wavenumber_cm-1": 1069.0, "relative_intensity": 0.13144347872238463}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.06725282139958318}, {"wavenumber_cm-1": 2150.0, "relative_intensity": 0.9490696910027663}, {"wavenumber_cm-1": 2271.0, "relative_intensity": 0.40134687110939393}, {"wavenumber_cm-1": 2977.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.36537371333292934}, {"wavenumber_cm-1": 3033.0, "relative_intensity": 0.437861883331162}, {"wavenumber_cm-1": 3354.0, "relative_intensity": 0.11692769116281042}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.20605, "integration": 4}, {"shielding_ppm": 29.671950000000002, "integration": 2}, {"shielding_ppm": 29.7263, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 102.2775, "degeneracy": 1}, {"shielding_ppm": 109.721, "degeneracy": 1}, {"shielding_ppm": 147.8416, "degeneracy": 2}, {"shielding_ppm": 156.6341, "degeneracy": 1}, {"shielding_ppm": 167.8123, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC1(C(C)=O)CCC1", "C#CC1(C#N)CCC1", "C#CC1(C(N)=O)CCC1", "C#CC1(O)CCC1"]}
{"record_id": "MCB_QM9_A3_B2D636889CB3A680", "masked_smiles": "[*:1]CC1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.230620289384916, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3408, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.6758, "equivalent_wavelength_nm": 161.526, "transition_dipole_norm_D": 0.263866}, {"state": 2, "excitation_energy_eV": 7.8707, "equivalent_wavelength_nm": 157.526, "transition_dipole_norm_D": 0.864364}, {"state": 3, "excitation_energy_eV": 7.9257, "equivalent_wavelength_nm": 156.433, "transition_dipole_norm_D": 0.38736}, {"state": 4, "excitation_energy_eV": 8.2281, "equivalent_wavelength_nm": 150.684, "transition_dipole_norm_D": 0.67313}, {"state": 5, "excitation_energy_eV": 8.2476, "equivalent_wavelength_nm": 150.328, "transition_dipole_norm_D": 0.306975}, {"state": 6, "excitation_energy_eV": 8.5289, "equivalent_wavelength_nm": 145.37, "transition_dipole_norm_D": 0.427242}, {"state": 7, "excitation_energy_eV": 8.575, "equivalent_wavelength_nm": 144.588, "transition_dipole_norm_D": 0.231961}, {"state": 8, "excitation_energy_eV": 8.6304, "equivalent_wavelength_nm": 143.66, "transition_dipole_norm_D": 0.734576}, {"state": 9, "excitation_energy_eV": 8.6911, "equivalent_wavelength_nm": 142.657, "transition_dipole_norm_D": 0.678351}, {"state": 10, "excitation_energy_eV": 8.7222, "equivalent_wavelength_nm": 142.148, "transition_dipole_norm_D": 0.677012}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 630.0, "relative_intensity": 0.0410775843042808}, {"wavenumber_cm-1": 893.0, "relative_intensity": 0.04544644525895514}, {"wavenumber_cm-1": 1254.0, "relative_intensity": 0.046116188661557866}, {"wavenumber_cm-1": 1287.0, "relative_intensity": 0.06631454263162252}, {"wavenumber_cm-1": 1338.0, "relative_intensity": 0.10923351541943677}, {"wavenumber_cm-1": 1420.0, "relative_intensity": 0.11748757851532698}, {"wavenumber_cm-1": 2277.0, "relative_intensity": 0.2027829652262109}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 0.9381510312571382}, {"wavenumber_cm-1": 2952.0, "relative_intensity": 0.9100283661459752}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 936.0, "relative_intensity": 0.08195988068041218}, {"wavenumber_cm-1": 1338.0, "relative_intensity": 0.03453705561073661}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.06384126344743501}, {"wavenumber_cm-1": 2277.0, "relative_intensity": 0.380551451750723}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.6195759238631353}, {"wavenumber_cm-1": 2940.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2952.0, "relative_intensity": 0.953005593815779}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.5808159408700067}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.33369351208068687}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.1598, "integration": 1}, {"shielding_ppm": 29.65015, "integration": 2}, {"shielding_ppm": 29.8704, "integration": 4}, {"shielding_ppm": 29.9428, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 150.2626, "degeneracy": 1}, {"shielding_ppm": 156.5616, "degeneracy": 2}, {"shielding_ppm": 161.7475, "degeneracy": 1}, {"shielding_ppm": 166.9898, "degeneracy": 1}]}}, "candidate_completed_smiles": ["OCC1CCC1", "N#CCC1CCC1", "NC(=O)CC1CCC1", "CC(=O)CC1CCC1"]}
{"record_id": "MCB_QM9_A3_92176A1FD6CFADCB", "masked_smiles": "[*:1]CC(=O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.259062582905929, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2384, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.625, "equivalent_wavelength_nm": 268.074, "transition_dipole_norm_D": 0.152756}, {"state": 2, "excitation_energy_eV": 5.7365, "equivalent_wavelength_nm": 216.132, "transition_dipole_norm_D": 1.207584}, {"state": 3, "excitation_energy_eV": 7.0646, "equivalent_wavelength_nm": 175.501, "transition_dipole_norm_D": 0.356709}, {"state": 4, "excitation_energy_eV": 7.2041, "equivalent_wavelength_nm": 172.102, "transition_dipole_norm_D": 0.425641}, {"state": 5, "excitation_energy_eV": 7.3826, "equivalent_wavelength_nm": 167.941, "transition_dipole_norm_D": 0.515804}, {"state": 6, "excitation_energy_eV": 7.6482, "equivalent_wavelength_nm": 162.109, "transition_dipole_norm_D": 0.1595}, {"state": 7, "excitation_energy_eV": 7.7388, "equivalent_wavelength_nm": 160.211, "transition_dipole_norm_D": 1.254037}, {"state": 8, "excitation_energy_eV": 7.9788, "equivalent_wavelength_nm": 155.392, "transition_dipole_norm_D": 0.760322}, {"state": 9, "excitation_energy_eV": 8.0672, "equivalent_wavelength_nm": 153.689, "transition_dipole_norm_D": 0.698532}, {"state": 10, "excitation_energy_eV": 8.3239, "equivalent_wavelength_nm": 148.95, "transition_dipole_norm_D": 0.753241}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 546.0, "relative_intensity": 0.08747232271913535}, {"wavenumber_cm-1": 1012.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1083.0, "relative_intensity": 0.2992192593511742}, {"wavenumber_cm-1": 1160.0, "relative_intensity": 0.05546614460214846}, {"wavenumber_cm-1": 1245.0, "relative_intensity": 0.3482294813628194}, {"wavenumber_cm-1": 1332.0, "relative_intensity": 0.21037015445124024}, {"wavenumber_cm-1": 1386.0, "relative_intensity": 0.3404318515856493}, {"wavenumber_cm-1": 1429.0, "relative_intensity": 0.10842868458064331}, {"wavenumber_cm-1": 1456.0, "relative_intensity": 0.13030093749075802}, {"wavenumber_cm-1": 1710.0, "relative_intensity": 0.6977088065631735}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.2606050778701127}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.3143640345217489}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.34508075000181443}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.2465696066409838}, {"wavenumber_cm-1": 3542.0, "relative_intensity": 0.4162980404245473}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1440.0, "relative_intensity": 0.05455003897301871}, {"wavenumber_cm-1": 1710.0, "relative_intensity": 0.031141077535207163}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.4188556600791631}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.2658417820333918}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.46609304698627624}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.2937816039779059}, {"wavenumber_cm-1": 3542.0, "relative_intensity": 0.16847377514615253}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.3739, "integration": 2}, {"shielding_ppm": 29.2242, "integration": 1}, {"shielding_ppm": 30.703149999999997, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -36.8433, "degeneracy": 1}, {"shielding_ppm": 116.2237, "degeneracy": 1}, {"shielding_ppm": 146.3601, "degeneracy": 1}, {"shielding_ppm": 166.84765, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)CC(=O)C(C)C", "CC(C)C(=O)CC(N)=O", "CC(C)C(=O)CC#N", "CC(C)C(=O)CO"]}
{"record_id": "MCB_QM9_A3_7B035A714C8D2D48", "masked_smiles": "[*:1]C[C@H](C)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.6154186308005127, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2785, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.696, "equivalent_wavelength_nm": 217.669, "transition_dipole_norm_D": 0.135837}, {"state": 2, "excitation_energy_eV": 6.6222, "equivalent_wavelength_nm": 187.225, "transition_dipole_norm_D": 0.971668}, {"state": 3, "excitation_energy_eV": 6.9785, "equivalent_wavelength_nm": 177.666, "transition_dipole_norm_D": 0.511378}, {"state": 4, "excitation_energy_eV": 7.3776, "equivalent_wavelength_nm": 168.055, "transition_dipole_norm_D": 0.590764}, {"state": 5, "excitation_energy_eV": 7.6384, "equivalent_wavelength_nm": 162.317, "transition_dipole_norm_D": 1.064528}, {"state": 6, "excitation_energy_eV": 7.8692, "equivalent_wavelength_nm": 157.556, "transition_dipole_norm_D": 1.701481}, {"state": 7, "excitation_energy_eV": 8.0135, "equivalent_wavelength_nm": 154.719, "transition_dipole_norm_D": 0.45462}, {"state": 8, "excitation_energy_eV": 8.0705, "equivalent_wavelength_nm": 153.626, "transition_dipole_norm_D": 1.312929}, {"state": 9, "excitation_energy_eV": 8.1999, "equivalent_wavelength_nm": 151.202, "transition_dipole_norm_D": 0.485581}, {"state": 10, "excitation_energy_eV": 8.2196, "equivalent_wavelength_nm": 150.84, "transition_dipole_norm_D": 0.798335}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 526.0, "relative_intensity": 0.03648791957797224}, {"wavenumber_cm-1": 589.0, "relative_intensity": 0.038412732381634444}, {"wavenumber_cm-1": 664.0, "relative_intensity": 0.024376860144802722}, {"wavenumber_cm-1": 964.0, "relative_intensity": 0.02702604359520809}, {"wavenumber_cm-1": 1141.0, "relative_intensity": 0.04955337571169966}, {"wavenumber_cm-1": 1195.0, "relative_intensity": 0.15700737327101433}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.14380484657601483}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.10556368273799636}, {"wavenumber_cm-1": 1348.0, "relative_intensity": 0.272476765611421}, {"wavenumber_cm-1": 1462.0, "relative_intensity": 0.09818417200186934}, {"wavenumber_cm-1": 1565.0, "relative_intensity": 0.3806145868085921}, {"wavenumber_cm-1": 1697.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.07544526964514311}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 0.23639521086721907}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.4245773413787944}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.12697788918089017}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.11604908537859492}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1447.0, "relative_intensity": 0.06216513699979816}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.2957285453449411}, {"wavenumber_cm-1": 2923.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2980.0, "relative_intensity": 0.6954177016715288}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.34727260019901107}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.26025943248094535}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.4632841167538133}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.16437127881344757}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.7541, "integration": 2}, {"shielding_ppm": 29.8652, "integration": 1}, {"shielding_ppm": 30.6337, "integration": 1}, {"shielding_ppm": 30.8549, "integration": 6}, {"shielding_ppm": 30.9612, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 144.9879, "degeneracy": 1}, {"shielding_ppm": 147.869, "degeneracy": 1}, {"shielding_ppm": 150.3639, "degeneracy": 1}, {"shielding_ppm": 165.3014, "degeneracy": 2}, {"shielding_ppm": 168.5403, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(C)[C@@H](C)CO", "CC(C)[C@@H](C)CC(N)=O", "CC(=O)C[C@H](C)C(C)C", "CC(C)[C@@H](C)CC#N"]}
{"record_id": "MCB_QM9_A3_9D9E13DA2B72CDDA", "masked_smiles": "[*:1]C1CC(C)(C)C1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.585003894038767, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3333, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.3933, "equivalent_wavelength_nm": 167.698, "transition_dipole_norm_D": 0.055843}, {"state": 2, "excitation_energy_eV": 7.5676, "equivalent_wavelength_nm": 163.836, "transition_dipole_norm_D": 0.243352}, {"state": 3, "excitation_energy_eV": 7.6246, "equivalent_wavelength_nm": 162.611, "transition_dipole_norm_D": 0.579586}, {"state": 4, "excitation_energy_eV": 8.0123, "equivalent_wavelength_nm": 154.742, "transition_dipole_norm_D": 1.083225}, {"state": 5, "excitation_energy_eV": 8.1055, "equivalent_wavelength_nm": 152.963, "transition_dipole_norm_D": 1.565392}, {"state": 6, "excitation_energy_eV": 8.3148, "equivalent_wavelength_nm": 149.113, "transition_dipole_norm_D": 0.644971}, {"state": 7, "excitation_energy_eV": 8.4859, "equivalent_wavelength_nm": 146.106, "transition_dipole_norm_D": 0.639654}, {"state": 8, "excitation_energy_eV": 8.5183, "equivalent_wavelength_nm": 145.55, "transition_dipole_norm_D": 1.122045}, {"state": 9, "excitation_energy_eV": 8.5633, "equivalent_wavelength_nm": 144.786, "transition_dipole_norm_D": 0.976703}, {"state": 10, "excitation_energy_eV": 8.6024, "equivalent_wavelength_nm": 144.127, "transition_dipole_norm_D": 0.112781}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 1121.0, "relative_intensity": 0.03377563179963401}, {"wavenumber_cm-1": 1178.0, "relative_intensity": 0.03146160382709998}, {"wavenumber_cm-1": 1270.0, "relative_intensity": 0.0768440093434466}, {"wavenumber_cm-1": 1361.0, "relative_intensity": 0.11080997796683542}, {"wavenumber_cm-1": 1456.0, "relative_intensity": 0.16961304372305844}, {"wavenumber_cm-1": 2267.0, "relative_intensity": 0.23274864728566053}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.4427256048625149}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 0.5567897615244319}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.4478483183139462}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 853.0, "relative_intensity": 0.051416863383183804}, {"wavenumber_cm-1": 1018.0, "relative_intensity": 0.038747033638948526}, {"wavenumber_cm-1": 1316.0, "relative_intensity": 0.040869158360298086}, {"wavenumber_cm-1": 1455.0, "relative_intensity": 0.08408665367319855}, {"wavenumber_cm-1": 2267.0, "relative_intensity": 0.49470203619670394}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.8919064375585998}, {"wavenumber_cm-1": 2959.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.8337530823364298}, {"wavenumber_cm-1": 3009.0, "relative_intensity": 0.367683756438823}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.9709, "integration": 1}, {"shielding_ppm": 29.751975, "integration": 4}, {"shielding_ppm": 30.70853333333333, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 146.25915, "degeneracy": 2}, {"shielding_ppm": 149.9694, "degeneracy": 1}, {"shielding_ppm": 158.31959999999998, "degeneracy": 2}, {"shielding_ppm": 169.2575, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC1(C)CC(C(N)=O)C1", "CC1(C)CC(C#N)C1", "CC1(C)CC(O)C1", "CC(=O)C1CC(C)(C)C1"]}
{"record_id": "MCB_QM9_A3_882245EA97520381", "masked_smiles": "[*:1]C(C)(C)[C@H]1CO1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.7702098622291746, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3459, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.3463, "equivalent_wavelength_nm": 168.771, "transition_dipole_norm_D": 0.46755}, {"state": 2, "excitation_energy_eV": 7.619, "equivalent_wavelength_nm": 162.73, "transition_dipole_norm_D": 0.780623}, {"state": 3, "excitation_energy_eV": 7.8991, "equivalent_wavelength_nm": 156.96, "transition_dipole_norm_D": 0.538145}, {"state": 4, "excitation_energy_eV": 8.0903, "equivalent_wavelength_nm": 153.25, "transition_dipole_norm_D": 0.482278}, {"state": 5, "excitation_energy_eV": 8.1804, "equivalent_wavelength_nm": 151.563, "transition_dipole_norm_D": 0.472326}, {"state": 6, "excitation_energy_eV": 8.3062, "equivalent_wavelength_nm": 149.267, "transition_dipole_norm_D": 0.626331}, {"state": 7, "excitation_energy_eV": 8.436, "equivalent_wavelength_nm": 146.97, "transition_dipole_norm_D": 0.236314}, {"state": 8, "excitation_energy_eV": 8.6252, "equivalent_wavelength_nm": 143.746, "transition_dipole_norm_D": 0.500481}, {"state": 9, "excitation_energy_eV": 8.7482, "equivalent_wavelength_nm": 141.725, "transition_dipole_norm_D": 1.401976}, {"state": 10, "excitation_energy_eV": 8.7849, "equivalent_wavelength_nm": 141.133, "transition_dipole_norm_D": 0.673875}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 508.0, "relative_intensity": 0.16681180739581422}, {"wavenumber_cm-1": 555.0, "relative_intensity": 0.28366046854716354}, {"wavenumber_cm-1": 699.0, "relative_intensity": 0.08763239781258204}, {"wavenumber_cm-1": 801.0, "relative_intensity": 0.1184717863203843}, {"wavenumber_cm-1": 842.0, "relative_intensity": 0.3435397509520989}, {"wavenumber_cm-1": 895.0, "relative_intensity": 0.37296231333202345}, {"wavenumber_cm-1": 933.0, "relative_intensity": 0.40168805914868233}, {"wavenumber_cm-1": 991.0, "relative_intensity": 0.10842052337185014}, {"wavenumber_cm-1": 1062.0, "relative_intensity": 0.1103028990122261}, {"wavenumber_cm-1": 1108.0, "relative_intensity": 0.3334742449985887}, {"wavenumber_cm-1": 1167.0, "relative_intensity": 0.3931854556676278}, {"wavenumber_cm-1": 1205.0, "relative_intensity": 0.13728283950348966}, {"wavenumber_cm-1": 1244.0, "relative_intensity": 0.1945548607197516}, {"wavenumber_cm-1": 1316.0, "relative_intensity": 0.5628325192403145}, {"wavenumber_cm-1": 1355.0, "relative_intensity": 0.24464359560207344}, {"wavenumber_cm-1": 1375.0, "relative_intensity": 0.1795714761156558}, {"wavenumber_cm-1": 1458.0, "relative_intensity": 0.129095528248204}, {"wavenumber_cm-1": 2926.0, "relative_intensity": 0.24961863874560347}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3083.0, "relative_intensity": 0.14621982255747396}, {"wavenumber_cm-1": 3623.0, "relative_intensity": 0.3581714231540381}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 801.0, "relative_intensity": 0.031795010845697726}, {"wavenumber_cm-1": 1244.0, "relative_intensity": 0.05550436437366462}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.04613898659514283}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 0.7586677781648864}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3083.0, "relative_intensity": 0.21491367182119814}, {"wavenumber_cm-1": 3623.0, "relative_intensity": 0.22198463461830306}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.0516, "integration": 1}, {"shielding_ppm": 29.1587, "integration": 2}, {"shielding_ppm": 30.601916666666668, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 117.26, "degeneracy": 1}, {"shielding_ppm": 126.6783, "degeneracy": 1}, {"shielding_ppm": 141.95, "degeneracy": 1}, {"shielding_ppm": 160.17784999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)(C(N)=O)[C@H]1CO1", "CC(C)(C#N)[C@H]1CO1", "CC(=O)C(C)(C)[C@H]1CO1", "CC(C)(O)[C@H]1CO1"]}
{"record_id": "MCB_QM9_A3_252307DC6FE392BF", "masked_smiles": "[*:1]C1(C(N)=O)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.9746555571121247, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2549, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.7578, "equivalent_wavelength_nm": 215.333, "transition_dipole_norm_D": 0.089118}, {"state": 2, "excitation_energy_eV": 5.8217, "equivalent_wavelength_nm": 212.969, "transition_dipole_norm_D": 0.130889}, {"state": 3, "excitation_energy_eV": 6.1489, "equivalent_wavelength_nm": 201.636, "transition_dipole_norm_D": 0.044649}, {"state": 4, "excitation_energy_eV": 6.2288, "equivalent_wavelength_nm": 199.05, "transition_dipole_norm_D": 0.10272}, {"state": 5, "excitation_energy_eV": 6.7845, "equivalent_wavelength_nm": 182.746, "transition_dipole_norm_D": 0.248877}, {"state": 6, "excitation_energy_eV": 6.9138, "equivalent_wavelength_nm": 179.329, "transition_dipole_norm_D": 0.143538}, {"state": 7, "excitation_energy_eV": 7.0219, "equivalent_wavelength_nm": 176.568, "transition_dipole_norm_D": 0.500113}, {"state": 8, "excitation_energy_eV": 7.187, "equivalent_wavelength_nm": 172.512, "transition_dipole_norm_D": 0.069352}, {"state": 9, "excitation_energy_eV": 7.2519, "equivalent_wavelength_nm": 170.968, "transition_dipole_norm_D": 0.534202}, {"state": 10, "excitation_energy_eV": 7.2919, "equivalent_wavelength_nm": 170.03, "transition_dipole_norm_D": 1.783428}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 528.0, "relative_intensity": 0.04254251556282102}, {"wavenumber_cm-1": 592.0, "relative_intensity": 0.05260454307560435}, {"wavenumber_cm-1": 674.0, "relative_intensity": 0.036145190566221064}, {"wavenumber_cm-1": 721.0, "relative_intensity": 0.029619943414566627}, {"wavenumber_cm-1": 931.0, "relative_intensity": 0.05472906808964818}, {"wavenumber_cm-1": 1163.0, "relative_intensity": 0.1085314626780002}, {"wavenumber_cm-1": 1320.0, "relative_intensity": 0.11120748918913297}, {"wavenumber_cm-1": 1347.0, "relative_intensity": 0.3801490772542935}, {"wavenumber_cm-1": 1447.0, "relative_intensity": 0.052992209809328734}, {"wavenumber_cm-1": 1535.0, "relative_intensity": 0.724282410587741}, {"wavenumber_cm-1": 1568.0, "relative_intensity": 0.3130213730523079}, {"wavenumber_cm-1": 1652.0, "relative_intensity": 0.35313446688238903}, {"wavenumber_cm-1": 1683.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3033.0, "relative_intensity": 0.046937920575654865}, {"wavenumber_cm-1": 3362.0, "relative_intensity": 0.3438928382582394}, {"wavenumber_cm-1": 3473.0, "relative_intensity": 0.0994118245912391}, {"wavenumber_cm-1": 3548.0, "relative_intensity": 0.22902082133603188}, {"wavenumber_cm-1": 3600.0, "relative_intensity": 0.09576766257621765}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 669.0, "relative_intensity": 0.05519737465168526}, {"wavenumber_cm-1": 853.0, "relative_intensity": 0.036505381563165316}, {"wavenumber_cm-1": 931.0, "relative_intensity": 0.04469436181933776}, {"wavenumber_cm-1": 1034.0, "relative_intensity": 0.04370376701421525}, {"wavenumber_cm-1": 1220.0, "relative_intensity": 0.0883213850711289}, {"wavenumber_cm-1": 1319.0, "relative_intensity": 0.04896507193760202}, {"wavenumber_cm-1": 1535.0, "relative_intensity": 0.04208577119129988}, {"wavenumber_cm-1": 1652.0, "relative_intensity": 0.0873149609732822}, {"wavenumber_cm-1": 3033.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3115.0, "relative_intensity": 0.3382326931728823}, {"wavenumber_cm-1": 3362.0, "relative_intensity": 0.5859904104424667}, {"wavenumber_cm-1": 3473.0, "relative_intensity": 0.6682938650928673}, {"wavenumber_cm-1": 3548.0, "relative_intensity": 0.46180474744488653}, {"wavenumber_cm-1": 3600.0, "relative_intensity": 0.21887379767784357}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 24.567349999999998, "integration": 2}, {"shielding_ppm": 30.3714, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 14.2335, "degeneracy": 1}, {"shielding_ppm": 157.9393, "degeneracy": 1}, {"shielding_ppm": 163.86835000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)C1(C(N)=O)CC1", "NC(=O)C1(O)CC1", "NC(=O)C1(C(N)=O)CC1", "N#CC1(C(N)=O)CC1"]}
{"record_id": "MCB_QM9_A3_CDCFF67DEEFC762A", "masked_smiles": "[*:1]CC1CCCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.685418710321324, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2335, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.442, "equivalent_wavelength_nm": 279.118, "transition_dipole_norm_D": 0.0452}, {"state": 2, "excitation_energy_eV": 6.6263, "equivalent_wavelength_nm": 187.109, "transition_dipole_norm_D": 0.869452}, {"state": 3, "excitation_energy_eV": 7.2348, "equivalent_wavelength_nm": 171.372, "transition_dipole_norm_D": 0.564386}, {"state": 4, "excitation_energy_eV": 7.2706, "equivalent_wavelength_nm": 170.528, "transition_dipole_norm_D": 0.106896}, {"state": 5, "excitation_energy_eV": 7.3201, "equivalent_wavelength_nm": 169.375, "transition_dipole_norm_D": 0.259295}, {"state": 6, "excitation_energy_eV": 7.3848, "equivalent_wavelength_nm": 167.891, "transition_dipole_norm_D": 0.27545}, {"state": 7, "excitation_energy_eV": 7.5164, "equivalent_wavelength_nm": 164.952, "transition_dipole_norm_D": 0.382321}, {"state": 8, "excitation_energy_eV": 7.6757, "equivalent_wavelength_nm": 161.528, "transition_dipole_norm_D": 0.619226}, {"state": 9, "excitation_energy_eV": 7.821, "equivalent_wavelength_nm": 158.527, "transition_dipole_norm_D": 0.160697}, {"state": 10, "excitation_energy_eV": 7.9717, "equivalent_wavelength_nm": 155.53, "transition_dipole_norm_D": 0.311845}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 524.0, "relative_intensity": 0.09134154650246329}, {"wavenumber_cm-1": 610.0, "relative_intensity": 0.02606897468941533}, {"wavenumber_cm-1": 920.0, "relative_intensity": 0.125598471776694}, {"wavenumber_cm-1": 1128.0, "relative_intensity": 0.2700135509373514}, {"wavenumber_cm-1": 1153.0, "relative_intensity": 0.2841838230054041}, {"wavenumber_cm-1": 1209.0, "relative_intensity": 0.04603487284207915}, {"wavenumber_cm-1": 1254.0, "relative_intensity": 0.07179043663444012}, {"wavenumber_cm-1": 1342.0, "relative_intensity": 0.30426954654041743}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.15598685071914775}, {"wavenumber_cm-1": 1720.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2904.0, "relative_intensity": 0.36628573410997906}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 0.6031604347771558}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.6123161528907087}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.5757284628856792}, {"wavenumber_cm-1": 3030.0, "relative_intensity": 0.11219146632825473}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 849.0, "relative_intensity": 0.08526825090275432}, {"wavenumber_cm-1": 950.0, "relative_intensity": 0.040153047175326174}, {"wavenumber_cm-1": 1185.0, "relative_intensity": 0.04600518979978969}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.08177996430118217}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 0.8854528808121533}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.9737304703864496}, {"wavenumber_cm-1": 2967.0, "relative_intensity": 0.8737387136062961}, {"wavenumber_cm-1": 2984.0, "relative_intensity": 0.8457260704307631}, {"wavenumber_cm-1": 3031.0, "relative_intensity": 0.4057495983538026}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.313499999999998, "integration": 2}, {"shielding_ppm": 29.5211, "integration": 1}, {"shielding_ppm": 30.102674999999998, "integration": 4}, {"shielding_ppm": 30.3976, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 136.9308, "degeneracy": 1}, {"shielding_ppm": 147.4166, "degeneracy": 1}, {"shielding_ppm": 151.36345, "degeneracy": 2}, {"shielding_ppm": 160.81985, "degeneracy": 2}]}}, "candidate_completed_smiles": ["OCC1CCCC1", "N#CCC1CCCC1", "CC(=O)CC1CCCC1", "NC(=O)CC1CCCC1"]}
{"record_id": "MCB_QM9_A3_107BFFB67D464E36", "masked_smiles": "[*:1]C(C)(C)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.5254403222045294, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1944, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.8728, "equivalent_wavelength_nm": 320.141, "transition_dipole_norm_D": 0.681521}, {"state": 2, "excitation_energy_eV": 4.2108, "equivalent_wavelength_nm": 294.443, "transition_dipole_norm_D": 0.1758}, {"state": 3, "excitation_energy_eV": 5.5244, "equivalent_wavelength_nm": 224.43, "transition_dipole_norm_D": 0.383371}, {"state": 4, "excitation_energy_eV": 6.2678, "equivalent_wavelength_nm": 197.811, "transition_dipole_norm_D": 1.503498}, {"state": 5, "excitation_energy_eV": 6.8877, "equivalent_wavelength_nm": 180.008, "transition_dipole_norm_D": 0.535091}, {"state": 6, "excitation_energy_eV": 6.9848, "equivalent_wavelength_nm": 177.506, "transition_dipole_norm_D": 0.57271}, {"state": 7, "excitation_energy_eV": 7.2873, "equivalent_wavelength_nm": 170.137, "transition_dipole_norm_D": 0.501373}, {"state": 8, "excitation_energy_eV": 7.5446, "equivalent_wavelength_nm": 164.335, "transition_dipole_norm_D": 0.471299}, {"state": 9, "excitation_energy_eV": 7.5539, "equivalent_wavelength_nm": 164.133, "transition_dipole_norm_D": 0.539864}, {"state": 10, "excitation_energy_eV": 7.7709, "equivalent_wavelength_nm": 159.549, "transition_dipole_norm_D": 0.941203}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 611.0, "relative_intensity": 0.0442504404573537}, {"wavenumber_cm-1": 682.0, "relative_intensity": 0.02543585430761367}, {"wavenumber_cm-1": 784.0, "relative_intensity": 0.15589017802257665}, {"wavenumber_cm-1": 882.0, "relative_intensity": 0.08235033977983194}, {"wavenumber_cm-1": 928.0, "relative_intensity": 0.06423753089142543}, {"wavenumber_cm-1": 1114.0, "relative_intensity": 0.1854969194902947}, {"wavenumber_cm-1": 1176.0, "relative_intensity": 0.11807924227678454}, {"wavenumber_cm-1": 1347.0, "relative_intensity": 0.11168350139264482}, {"wavenumber_cm-1": 1420.0, "relative_intensity": 0.06931535387581853}, {"wavenumber_cm-1": 1456.0, "relative_intensity": 0.0813276681435932}, {"wavenumber_cm-1": 1704.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1738.0, "relative_intensity": 0.18543195456486963}, {"wavenumber_cm-1": 2797.0, "relative_intensity": 0.24735076587578164}, {"wavenumber_cm-1": 2939.0, "relative_intensity": 0.09368661064862799}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.10500872689270101}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1427.0, "relative_intensity": 0.03763908514573947}, {"wavenumber_cm-1": 1739.0, "relative_intensity": 0.051458059736239695}, {"wavenumber_cm-1": 2797.0, "relative_intensity": 0.33781828396826463}, {"wavenumber_cm-1": 2941.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.38576209597252975}, {"wavenumber_cm-1": 3018.0, "relative_intensity": 0.2326869310424822}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 0.2586040024600237}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.979, "integration": 1}, {"shielding_ppm": 30.449699999999996, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -20.4123, "degeneracy": 1}, {"shielding_ppm": 116.3316, "degeneracy": 1}, {"shielding_ppm": 166.8876, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COC(C)(C)C=O", "CC(C)(C=O)C(N)=O", "CC(=O)C(C)(C)C=O"]}
{"record_id": "MCB_QM9_A3_3AEB8B1B49C28495", "masked_smiles": "[*:1]CC1(C#N)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.879421242399703, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2254, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.2908, "equivalent_wavelength_nm": 288.954, "transition_dipole_norm_D": 0.210252}, {"state": 2, "excitation_energy_eV": 6.3807, "equivalent_wavelength_nm": 194.311, "transition_dipole_norm_D": 0.551752}, {"state": 3, "excitation_energy_eV": 6.6241, "equivalent_wavelength_nm": 187.171, "transition_dipole_norm_D": 0.231282}, {"state": 4, "excitation_energy_eV": 6.8585, "equivalent_wavelength_nm": 180.775, "transition_dipole_norm_D": 0.889158}, {"state": 5, "excitation_energy_eV": 7.003, "equivalent_wavelength_nm": 177.044, "transition_dipole_norm_D": 0.537967}, {"state": 6, "excitation_energy_eV": 7.0446, "equivalent_wavelength_nm": 175.999, "transition_dipole_norm_D": 1.293321}, {"state": 7, "excitation_energy_eV": 7.2201, "equivalent_wavelength_nm": 171.721, "transition_dipole_norm_D": 0.414975}, {"state": 8, "excitation_energy_eV": 7.539, "equivalent_wavelength_nm": 164.457, "transition_dipole_norm_D": 0.447863}, {"state": 9, "excitation_energy_eV": 7.6341, "equivalent_wavelength_nm": 162.408, "transition_dipole_norm_D": 0.716277}, {"state": 10, "excitation_energy_eV": 7.7607, "equivalent_wavelength_nm": 159.759, "transition_dipole_norm_D": 0.302486}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 576.0, "relative_intensity": 0.03591459626842517}, {"wavenumber_cm-1": 676.0, "relative_intensity": 0.028462102436789434}, {"wavenumber_cm-1": 922.0, "relative_intensity": 0.18904437876137242}, {"wavenumber_cm-1": 1036.0, "relative_intensity": 0.04424975610963943}, {"wavenumber_cm-1": 1121.0, "relative_intensity": 0.1683884733423847}, {"wavenumber_cm-1": 1202.0, "relative_intensity": 0.28285253313552333}, {"wavenumber_cm-1": 1281.0, "relative_intensity": 0.17045733560986628}, {"wavenumber_cm-1": 1348.0, "relative_intensity": 0.2910943871117203}, {"wavenumber_cm-1": 1427.0, "relative_intensity": 0.1756393550922836}, {"wavenumber_cm-1": 1720.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2261.0, "relative_intensity": 0.2103993753045351}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.07369421871443398}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.052206063651810526}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.09684872364152575}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 576.0, "relative_intensity": 0.04624461555152766}, {"wavenumber_cm-1": 867.0, "relative_intensity": 0.04380017109889384}, {"wavenumber_cm-1": 923.0, "relative_intensity": 0.03787580596091365}, {"wavenumber_cm-1": 1230.0, "relative_intensity": 0.0393480021247124}, {"wavenumber_cm-1": 1299.0, "relative_intensity": 0.07362387007119316}, {"wavenumber_cm-1": 1426.0, "relative_intensity": 0.0948262986612763}, {"wavenumber_cm-1": 1720.0, "relative_intensity": 0.036135845618240466}, {"wavenumber_cm-1": 2261.0, "relative_intensity": 0.5197811677241106}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.5834683764329969}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.5350264854494204}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.22731997615460472}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.2555189433202233}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3112.0, "relative_intensity": 0.3516302456893696}, {"wavenumber_cm-1": 3125.0, "relative_intensity": 0.21202143373800153}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.600949999999997, "integration": 2}, {"shielding_ppm": 30.742775, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 58.4106, "degeneracy": 1}, {"shielding_ppm": 137.5467, "degeneracy": 1}, {"shielding_ppm": 169.92065, "degeneracy": 2}, {"shielding_ppm": 175.1065, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)CC1(C#N)CC1", "CCC1(C#N)CC1", "COCC1(C#N)CC1", "N#CC1(CC(N)=O)CC1"]}
{"record_id": "MCB_QM9_A3_85586DA089B69E42", "masked_smiles": "[*:1]C(=O)NC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.2683711516662113, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3108, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.7705, "equivalent_wavelength_nm": 183.124, "transition_dipole_norm_D": 0.597013}, {"state": 2, "excitation_energy_eV": 6.9971, "equivalent_wavelength_nm": 177.194, "transition_dipole_norm_D": 0.306421}, {"state": 3, "excitation_energy_eV": 7.5411, "equivalent_wavelength_nm": 164.411, "transition_dipole_norm_D": 0.238149}, {"state": 4, "excitation_energy_eV": 7.7005, "equivalent_wavelength_nm": 161.008, "transition_dipole_norm_D": 1.09319}, {"state": 5, "excitation_energy_eV": 7.7421, "equivalent_wavelength_nm": 160.143, "transition_dipole_norm_D": 2.921912}, {"state": 6, "excitation_energy_eV": 7.8258, "equivalent_wavelength_nm": 158.43, "transition_dipole_norm_D": 1.701944}, {"state": 7, "excitation_energy_eV": 8.0892, "equivalent_wavelength_nm": 153.271, "transition_dipole_norm_D": 0.395649}, {"state": 8, "excitation_energy_eV": 8.2529, "equivalent_wavelength_nm": 150.231, "transition_dipole_norm_D": 0.191599}, {"state": 9, "excitation_energy_eV": 8.2748, "equivalent_wavelength_nm": 149.833, "transition_dipole_norm_D": 0.283883}, {"state": 10, "excitation_energy_eV": 8.4657, "equivalent_wavelength_nm": 146.455, "transition_dipole_norm_D": 0.379696}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 748.0, "relative_intensity": 0.04486242763506236}, {"wavenumber_cm-1": 903.0, "relative_intensity": 0.045450158300946834}, {"wavenumber_cm-1": 1075.0, "relative_intensity": 0.40253542607208864}, {"wavenumber_cm-1": 1145.0, "relative_intensity": 0.180222251978582}, {"wavenumber_cm-1": 1171.0, "relative_intensity": 0.230304630001153}, {"wavenumber_cm-1": 1204.0, "relative_intensity": 0.7674032136843177}, {"wavenumber_cm-1": 1307.0, "relative_intensity": 0.09735474791633389}, {"wavenumber_cm-1": 1341.0, "relative_intensity": 0.08062188274318395}, {"wavenumber_cm-1": 1450.0, "relative_intensity": 0.29044911541282087}, {"wavenumber_cm-1": 1489.0, "relative_intensity": 0.9656856659412738}, {"wavenumber_cm-1": 1717.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.1300966660054631}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.13098635054135904}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.21747458486609106}, {"wavenumber_cm-1": 3041.0, "relative_intensity": 0.06365714981016393}, {"wavenumber_cm-1": 3493.0, "relative_intensity": 0.08389918561180307}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 903.0, "relative_intensity": 0.03199255150107345}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.08493965494659668}, {"wavenumber_cm-1": 2922.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.5475441545239927}, {"wavenumber_cm-1": 2963.0, "relative_intensity": 0.3260116955057818}, {"wavenumber_cm-1": 2992.0, "relative_intensity": 0.40925601209329693}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.5456758366801387}, {"wavenumber_cm-1": 3041.0, "relative_intensity": 0.28156051709157653}, {"wavenumber_cm-1": 3493.0, "relative_intensity": 0.19852360845383937}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.7772, "integration": 1}, {"shielding_ppm": 28.0994, "integration": 1}, {"shielding_ppm": 30.743466666666666, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 27.2454, "degeneracy": 1}, {"shielding_ppm": 141.2993, "degeneracy": 1}, {"shielding_ppm": 163.8038, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COC(=O)NC(C)C", "CC(=O)C(=O)NC(C)C", "CC(=O)NC(C)C", "CC(C)NC(=O)C(N)=O"]}
{"record_id": "MCB_QM9_A3_39C4D5D6A9DB1877", "masked_smiles": "[*:1]C(=O)NC1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.7026072489935618, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2717, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5945, "equivalent_wavelength_nm": 221.618, "transition_dipole_norm_D": 0.242504}, {"state": 2, "excitation_energy_eV": 6.5581, "equivalent_wavelength_nm": 189.055, "transition_dipole_norm_D": 0.53897}, {"state": 3, "excitation_energy_eV": 6.7149, "equivalent_wavelength_nm": 184.64, "transition_dipole_norm_D": 0.351487}, {"state": 4, "excitation_energy_eV": 6.9778, "equivalent_wavelength_nm": 177.684, "transition_dipole_norm_D": 2.714356}, {"state": 5, "excitation_energy_eV": 7.5479, "equivalent_wavelength_nm": 164.263, "transition_dipole_norm_D": 0.68273}, {"state": 6, "excitation_energy_eV": 7.6885, "equivalent_wavelength_nm": 161.259, "transition_dipole_norm_D": 0.970564}, {"state": 7, "excitation_energy_eV": 7.7362, "equivalent_wavelength_nm": 160.265, "transition_dipole_norm_D": 0.805006}, {"state": 8, "excitation_energy_eV": 7.8431, "equivalent_wavelength_nm": 158.081, "transition_dipole_norm_D": 0.533014}, {"state": 9, "excitation_energy_eV": 7.8901, "equivalent_wavelength_nm": 157.139, "transition_dipole_norm_D": 0.618608}, {"state": 10, "excitation_energy_eV": 7.9567, "equivalent_wavelength_nm": 155.824, "transition_dipole_norm_D": 0.516141}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 594.0, "relative_intensity": 0.029720663297454424}, {"wavenumber_cm-1": 803.0, "relative_intensity": 0.026741317229871105}, {"wavenumber_cm-1": 939.0, "relative_intensity": 0.07101767695159675}, {"wavenumber_cm-1": 1022.0, "relative_intensity": 0.07021328277529927}, {"wavenumber_cm-1": 1195.0, "relative_intensity": 0.1317234507684103}, {"wavenumber_cm-1": 1233.0, "relative_intensity": 0.3266855775306649}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.18434358137659593}, {"wavenumber_cm-1": 1462.0, "relative_intensity": 0.6256420760069603}, {"wavenumber_cm-1": 1693.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2940.0, "relative_intensity": 0.03711641396017934}, {"wavenumber_cm-1": 3021.0, "relative_intensity": 0.13333707449085358}, {"wavenumber_cm-1": 3118.0, "relative_intensity": 0.045716260387716916}, {"wavenumber_cm-1": 3492.0, "relative_intensity": 0.07927571412475772}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 594.0, "relative_intensity": 0.0366521034372349}, {"wavenumber_cm-1": 869.0, "relative_intensity": 0.047201569765093675}, {"wavenumber_cm-1": 1156.0, "relative_intensity": 0.05643011508387151}, {"wavenumber_cm-1": 1195.0, "relative_intensity": 0.05423275803472849}, {"wavenumber_cm-1": 1233.0, "relative_intensity": 0.07848277250055981}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.04909877025223156}, {"wavenumber_cm-1": 1424.0, "relative_intensity": 0.058691939827242225}, {"wavenumber_cm-1": 1693.0, "relative_intensity": 0.03611629694015815}, {"wavenumber_cm-1": 2940.0, "relative_intensity": 0.8125861301146722}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.7810284467689196}, {"wavenumber_cm-1": 3024.0, "relative_intensity": 0.9289159649493872}, {"wavenumber_cm-1": 3033.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3097.0, "relative_intensity": 0.4287719042570037}, {"wavenumber_cm-1": 3118.0, "relative_intensity": 0.23691151057513749}, {"wavenumber_cm-1": 3492.0, "relative_intensity": 0.3816722458205029}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.8707, "integration": 1}, {"shielding_ppm": 29.4058, "integration": 1}, {"shielding_ppm": 31.32975, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 14.6814, "degeneracy": 1}, {"shielding_ppm": 161.8983, "degeneracy": 1}, {"shielding_ppm": 177.70024999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COC(=O)NC1CC1", "CC(=O)NC1CC1", "NC(=O)C(=O)NC1CC1", "CC(=O)C(=O)NC1CC1"]}
{"record_id": "MCB_QM9_A3_9232A0B17FA5AF7B", "masked_smiles": "[*:1]C(C)(C)OC", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.5216527614614024, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2779, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.7326, "equivalent_wavelength_nm": 216.279, "transition_dipole_norm_D": 0.240003}, {"state": 2, "excitation_energy_eV": 6.8666, "equivalent_wavelength_nm": 180.561, "transition_dipole_norm_D": 0.709746}, {"state": 3, "excitation_energy_eV": 7.0226, "equivalent_wavelength_nm": 176.55, "transition_dipole_norm_D": 0.371748}, {"state": 4, "excitation_energy_eV": 7.084, "equivalent_wavelength_nm": 175.02, "transition_dipole_norm_D": 0.240263}, {"state": 5, "excitation_energy_eV": 7.2644, "equivalent_wavelength_nm": 170.674, "transition_dipole_norm_D": 0.373728}, {"state": 6, "excitation_energy_eV": 7.3733, "equivalent_wavelength_nm": 168.153, "transition_dipole_norm_D": 0.184912}, {"state": 7, "excitation_energy_eV": 7.6225, "equivalent_wavelength_nm": 162.656, "transition_dipole_norm_D": 0.372629}, {"state": 8, "excitation_energy_eV": 7.8577, "equivalent_wavelength_nm": 157.787, "transition_dipole_norm_D": 2.508939}, {"state": 9, "excitation_energy_eV": 7.8829, "equivalent_wavelength_nm": 157.282, "transition_dipole_norm_D": 0.622628}, {"state": 10, "excitation_energy_eV": 8.1787, "equivalent_wavelength_nm": 151.594, "transition_dipole_norm_D": 1.181494}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 568.0, "relative_intensity": 0.04460646314668336}, {"wavenumber_cm-1": 796.0, "relative_intensity": 0.04912792490298927}, {"wavenumber_cm-1": 920.0, "relative_intensity": 0.06473340225394748}, {"wavenumber_cm-1": 1054.0, "relative_intensity": 0.21582142759957537}, {"wavenumber_cm-1": 1161.0, "relative_intensity": 0.3514774401400828}, {"wavenumber_cm-1": 1202.0, "relative_intensity": 0.14634176744885732}, {"wavenumber_cm-1": 1325.0, "relative_intensity": 0.2037232051456574}, {"wavenumber_cm-1": 1366.0, "relative_intensity": 0.1162626566864593}, {"wavenumber_cm-1": 1466.0, "relative_intensity": 0.06604498325520658}, {"wavenumber_cm-1": 1536.0, "relative_intensity": 0.5189153218838183}, {"wavenumber_cm-1": 1695.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2904.0, "relative_intensity": 0.14393259986701695}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 0.19869104148519612}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.18761410432251935}, {"wavenumber_cm-1": 3457.0, "relative_intensity": 0.1328585308174219}, {"wavenumber_cm-1": 3590.0, "relative_intensity": 0.24768215806084454}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 681.0, "relative_intensity": 0.042233751225361056}, {"wavenumber_cm-1": 1432.0, "relative_intensity": 0.06891781903945544}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 0.320823448158627}, {"wavenumber_cm-1": 2939.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.5025911637020797}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.3428539532219449}, {"wavenumber_cm-1": 3457.0, "relative_intensity": 0.4946295635130008}, {"wavenumber_cm-1": 3590.0, "relative_intensity": 0.16210786367776864}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.444866666666666, "integration": 3}, {"shielding_ppm": 30.405083333333334, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 103.5535, "degeneracy": 1}, {"shielding_ppm": 136.8282, "degeneracy": 1}, {"shielding_ppm": 164.22654999999997, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COC(C)(C)C(N)=O", "COC(C)(C)C", "COC(C)(C)C#N", "COC(C)(C)C(C)=O"]}
{"record_id": "MCB_QM9_A3_8F3EBB5FA1D15FEA", "masked_smiles": "[*:1]C(=O)CC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.2569537964170803, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1777, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.2948, "equivalent_wavelength_nm": 376.303, "transition_dipole_norm_D": 0.01124}, {"state": 2, "excitation_energy_eV": 5.111, "equivalent_wavelength_nm": 242.583, "transition_dipole_norm_D": 0.080429}, {"state": 3, "excitation_energy_eV": 5.275, "equivalent_wavelength_nm": 235.041, "transition_dipole_norm_D": 1.242076}, {"state": 4, "excitation_energy_eV": 6.1013, "equivalent_wavelength_nm": 203.209, "transition_dipole_norm_D": 0.262357}, {"state": 5, "excitation_energy_eV": 6.3352, "equivalent_wavelength_nm": 195.707, "transition_dipole_norm_D": 0.797671}, {"state": 6, "excitation_energy_eV": 6.4206, "equivalent_wavelength_nm": 193.104, "transition_dipole_norm_D": 0.184793}, {"state": 7, "excitation_energy_eV": 6.7431, "equivalent_wavelength_nm": 183.868, "transition_dipole_norm_D": 0.332093}, {"state": 8, "excitation_energy_eV": 6.9948, "equivalent_wavelength_nm": 177.252, "transition_dipole_norm_D": 0.401326}, {"state": 9, "excitation_energy_eV": 7.1665, "equivalent_wavelength_nm": 173.005, "transition_dipole_norm_D": 1.249484}, {"state": 10, "excitation_energy_eV": 7.4216, "equivalent_wavelength_nm": 167.059, "transition_dipole_norm_D": 1.189471}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 596.0, "relative_intensity": 0.0650688398012865}, {"wavenumber_cm-1": 929.0, "relative_intensity": 0.025909753046704093}, {"wavenumber_cm-1": 1018.0, "relative_intensity": 0.11684942207578401}, {"wavenumber_cm-1": 1061.0, "relative_intensity": 0.07257253024171412}, {"wavenumber_cm-1": 1123.0, "relative_intensity": 0.055354131733360123}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.10848366698530987}, {"wavenumber_cm-1": 1310.0, "relative_intensity": 0.07517828882488523}, {"wavenumber_cm-1": 1356.0, "relative_intensity": 0.06705449745440374}, {"wavenumber_cm-1": 1388.0, "relative_intensity": 0.0580512177502097}, {"wavenumber_cm-1": 1463.0, "relative_intensity": 0.04550718132281718}, {"wavenumber_cm-1": 1539.0, "relative_intensity": 0.3320405975841563}, {"wavenumber_cm-1": 1704.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.11343901728246449}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.23379747837567702}, {"wavenumber_cm-1": 3451.0, "relative_intensity": 0.12915427801735901}, {"wavenumber_cm-1": 3581.0, "relative_intensity": 0.18553907667222372}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1456.0, "relative_intensity": 0.039201182970709854}, {"wavenumber_cm-1": 1719.0, "relative_intensity": 0.04639461815091849}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.4210896781625656}, {"wavenumber_cm-1": 2998.0, "relative_intensity": 0.18344835064274034}, {"wavenumber_cm-1": 3451.0, "relative_intensity": 0.3604701737664143}, {"wavenumber_cm-1": 3581.0, "relative_intensity": 0.14935301890198416}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.8146, "integration": 2}, {"shielding_ppm": 29.5468, "integration": 1}, {"shielding_ppm": 30.883866666666666, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -20.0252, "degeneracy": 1}, {"shielding_ppm": 138.5144, "degeneracy": 1}, {"shielding_ppm": 160.4529, "degeneracy": 1}, {"shielding_ppm": 164.6732, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)CC(=O)C#N", "CC(C)CC(=O)C(N)=O", "CC(=O)CC(C)C", "CC(=O)C(=O)CC(C)C"]}
{"record_id": "MCB_QM9_A3_53E5A90033598201", "masked_smiles": "[*:1]C1CCCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.636967231974315, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.277, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6718, "equivalent_wavelength_nm": 218.598, "transition_dipole_norm_D": 0.149399}, {"state": 2, "excitation_energy_eV": 6.5405, "equivalent_wavelength_nm": 189.564, "transition_dipole_norm_D": 0.952347}, {"state": 3, "excitation_energy_eV": 6.8904, "equivalent_wavelength_nm": 179.938, "transition_dipole_norm_D": 0.480722}, {"state": 4, "excitation_energy_eV": 7.2747, "equivalent_wavelength_nm": 170.432, "transition_dipole_norm_D": 0.696963}, {"state": 5, "excitation_energy_eV": 7.6739, "equivalent_wavelength_nm": 161.566, "transition_dipole_norm_D": 0.990765}, {"state": 6, "excitation_energy_eV": 7.8313, "equivalent_wavelength_nm": 158.319, "transition_dipole_norm_D": 0.490816}, {"state": 7, "excitation_energy_eV": 7.8885, "equivalent_wavelength_nm": 157.171, "transition_dipole_norm_D": 2.448338}, {"state": 8, "excitation_energy_eV": 8.1053, "equivalent_wavelength_nm": 152.967, "transition_dipole_norm_D": 0.031035}, {"state": 9, "excitation_energy_eV": 8.2586, "equivalent_wavelength_nm": 150.127, "transition_dipole_norm_D": 0.336956}, {"state": 10, "excitation_energy_eV": 8.2953, "equivalent_wavelength_nm": 149.463, "transition_dipole_norm_D": 1.018713}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 561.0, "relative_intensity": 0.03909039302159061}, {"wavenumber_cm-1": 616.0, "relative_intensity": 0.04273833162879204}, {"wavenumber_cm-1": 727.0, "relative_intensity": 0.02226100435660705}, {"wavenumber_cm-1": 1231.0, "relative_intensity": 0.35050226600710827}, {"wavenumber_cm-1": 1307.0, "relative_intensity": 0.11977809611138747}, {"wavenumber_cm-1": 1368.0, "relative_intensity": 0.273910815353993}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.04848974304996074}, {"wavenumber_cm-1": 1564.0, "relative_intensity": 0.40405211153642717}, {"wavenumber_cm-1": 1694.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 0.12515047835861415}, {"wavenumber_cm-1": 2942.0, "relative_intensity": 0.3641217886145769}, {"wavenumber_cm-1": 2996.0, "relative_intensity": 0.28001151747981184}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.12851844704694013}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.11867639979859827}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 833.0, "relative_intensity": 0.04565231644934177}, {"wavenumber_cm-1": 1442.0, "relative_intensity": 0.047005664888432504}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 0.24230562712354153}, {"wavenumber_cm-1": 2950.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.5546030432977732}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.4991893334689926}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.1774350561438615}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.5548, "integration": 1}, {"shielding_ppm": 29.897675, "integration": 4}, {"shielding_ppm": 30.0761, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 135.7953, "degeneracy": 1}, {"shielding_ppm": 152.2877, "degeneracy": 2}, {"shielding_ppm": 158.10815, "degeneracy": 2}]}}, "candidate_completed_smiles": ["OC1CCCC1", "NC(=O)C1CCCC1", "N#CC1CCCC1", "CC(=O)C1CCCC1"]}
{"record_id": "MCB_QM9_A3_6CCE6F1CFF686EC3", "masked_smiles": "[*:1]C1(OCC)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.752003635586144, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2922, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.5508, "equivalent_wavelength_nm": 189.266, "transition_dipole_norm_D": 0.124904}, {"state": 2, "excitation_energy_eV": 7.1378, "equivalent_wavelength_nm": 173.701, "transition_dipole_norm_D": 0.226054}, {"state": 3, "excitation_energy_eV": 7.2757, "equivalent_wavelength_nm": 170.409, "transition_dipole_norm_D": 1.542805}, {"state": 4, "excitation_energy_eV": 7.5566, "equivalent_wavelength_nm": 164.074, "transition_dipole_norm_D": 0.396651}, {"state": 5, "excitation_energy_eV": 7.6618, "equivalent_wavelength_nm": 161.821, "transition_dipole_norm_D": 0.611163}, {"state": 6, "excitation_energy_eV": 7.9505, "equivalent_wavelength_nm": 155.945, "transition_dipole_norm_D": 0.755501}, {"state": 7, "excitation_energy_eV": 8.0465, "equivalent_wavelength_nm": 154.085, "transition_dipole_norm_D": 0.284408}, {"state": 8, "excitation_energy_eV": 8.2784, "equivalent_wavelength_nm": 149.768, "transition_dipole_norm_D": 0.571774}, {"state": 9, "excitation_energy_eV": 8.335, "equivalent_wavelength_nm": 148.751, "transition_dipole_norm_D": 0.451271}, {"state": 10, "excitation_energy_eV": 8.4398, "equivalent_wavelength_nm": 146.904, "transition_dipole_norm_D": 0.789848}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 560.0, "relative_intensity": 0.05081705260501396}, {"wavenumber_cm-1": 831.0, "relative_intensity": 0.037209176923311195}, {"wavenumber_cm-1": 877.0, "relative_intensity": 0.0928954317005681}, {"wavenumber_cm-1": 900.0, "relative_intensity": 0.12381186275198525}, {"wavenumber_cm-1": 937.0, "relative_intensity": 0.05035866448082321}, {"wavenumber_cm-1": 969.0, "relative_intensity": 0.05761044052174814}, {"wavenumber_cm-1": 1042.0, "relative_intensity": 0.6825100703044956}, {"wavenumber_cm-1": 1105.0, "relative_intensity": 0.1656529158336917}, {"wavenumber_cm-1": 1144.0, "relative_intensity": 0.05362477104620442}, {"wavenumber_cm-1": 1226.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1385.0, "relative_intensity": 0.12220011531796794}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.08219990917479564}, {"wavenumber_cm-1": 2264.0, "relative_intensity": 0.1210188480142539}, {"wavenumber_cm-1": 2897.0, "relative_intensity": 0.24238223026533207}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 0.26866459026298845}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.28694216494321395}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 877.0, "relative_intensity": 0.05234890143151857}, {"wavenumber_cm-1": 1251.0, "relative_intensity": 0.16641898730881086}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.08085771113046156}, {"wavenumber_cm-1": 2264.0, "relative_intensity": 0.6121570050617676}, {"wavenumber_cm-1": 2897.0, "relative_intensity": 0.43184339366885083}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.4798215985435004}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 0.9719926767102947}, {"wavenumber_cm-1": 3115.0, "relative_intensity": 0.40107197097705194}, {"wavenumber_cm-1": 3127.0, "relative_intensity": 0.26868095459071484}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.073500000000003, "integration": 2}, {"shielding_ppm": 30.622, "integration": 3}, {"shielding_ppm": 30.77845, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 120.0664, "degeneracy": 1}, {"shielding_ppm": 135.9519, "degeneracy": 1}, {"shielding_ppm": 169.4889, "degeneracy": 2}, {"shielding_ppm": 170.7672, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCOC1(C#N)CC1", "CCOC1(C(C)=O)CC1", "CCOC1(C(N)=O)CC1", "CCOC1(C)CC1"]}
{"record_id": "MCB_QM9_A3_D3AC12168083A92D", "masked_smiles": "[*:1][C@]1(O)CC1(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.8270162963999588, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2921, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.4223, "equivalent_wavelength_nm": 193.053, "transition_dipole_norm_D": 0.381128}, {"state": 2, "excitation_energy_eV": 7.0252, "equivalent_wavelength_nm": 176.485, "transition_dipole_norm_D": 0.459093}, {"state": 3, "excitation_energy_eV": 7.304, "equivalent_wavelength_nm": 169.748, "transition_dipole_norm_D": 1.834916}, {"state": 4, "excitation_energy_eV": 7.4159, "equivalent_wavelength_nm": 167.187, "transition_dipole_norm_D": 0.688439}, {"state": 5, "excitation_energy_eV": 7.6361, "equivalent_wavelength_nm": 162.366, "transition_dipole_norm_D": 0.326915}, {"state": 6, "excitation_energy_eV": 7.7922, "equivalent_wavelength_nm": 159.113, "transition_dipole_norm_D": 0.855775}, {"state": 7, "excitation_energy_eV": 7.952, "equivalent_wavelength_nm": 155.916, "transition_dipole_norm_D": 1.034521}, {"state": 8, "excitation_energy_eV": 8.0866, "equivalent_wavelength_nm": 153.321, "transition_dipole_norm_D": 1.139624}, {"state": 9, "excitation_energy_eV": 8.184, "equivalent_wavelength_nm": 151.496, "transition_dipole_norm_D": 2.1156}, {"state": 10, "excitation_energy_eV": 8.3068, "equivalent_wavelength_nm": 149.256, "transition_dipole_norm_D": 1.114179}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 564.0, "relative_intensity": 0.07787108129048843}, {"wavenumber_cm-1": 646.0, "relative_intensity": 0.037937205907562485}, {"wavenumber_cm-1": 708.0, "relative_intensity": 0.07391980628323729}, {"wavenumber_cm-1": 843.0, "relative_intensity": 0.18388279659440973}, {"wavenumber_cm-1": 880.0, "relative_intensity": 0.07833202057878305}, {"wavenumber_cm-1": 961.0, "relative_intensity": 0.10786162277469823}, {"wavenumber_cm-1": 1006.0, "relative_intensity": 0.0788660234863325}, {"wavenumber_cm-1": 1031.0, "relative_intensity": 0.12848805195170335}, {"wavenumber_cm-1": 1110.0, "relative_intensity": 0.8783999389204364}, {"wavenumber_cm-1": 1165.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1265.0, "relative_intensity": 0.38261966498689975}, {"wavenumber_cm-1": 1369.0, "relative_intensity": 0.09315496885941449}, {"wavenumber_cm-1": 1431.0, "relative_intensity": 0.19710694584374414}, {"wavenumber_cm-1": 1455.0, "relative_intensity": 0.19063768522780458}, {"wavenumber_cm-1": 2260.0, "relative_intensity": 0.3791904997727931}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 0.7109242356335476}, {"wavenumber_cm-1": 2984.0, "relative_intensity": 0.6198738649792761}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.33153198100953335}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.2613692600903283}, {"wavenumber_cm-1": 3105.0, "relative_intensity": 0.05249246247821461}, {"wavenumber_cm-1": 3649.0, "relative_intensity": 0.5870330209392447}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 646.0, "relative_intensity": 0.03444642154484897}, {"wavenumber_cm-1": 708.0, "relative_intensity": 0.03427723950537129}, {"wavenumber_cm-1": 843.0, "relative_intensity": 0.04567129392389827}, {"wavenumber_cm-1": 1112.0, "relative_intensity": 0.04969013389371635}, {"wavenumber_cm-1": 1331.0, "relative_intensity": 0.07436868501343168}, {"wavenumber_cm-1": 1433.0, "relative_intensity": 0.05944881412893853}, {"wavenumber_cm-1": 2260.0, "relative_intensity": 0.4815189697714236}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.4918215136231774}, {"wavenumber_cm-1": 3018.0, "relative_intensity": 0.438705111864724}, {"wavenumber_cm-1": 3105.0, "relative_intensity": 0.19356608369580097}, {"wavenumber_cm-1": 3649.0, "relative_intensity": 0.43197087808140283}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.52925, "integration": 6}, {"shielding_ppm": 30.7352, "integration": 1}, {"shielding_ppm": 31.0111, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 132.1855, "degeneracy": 1}, {"shielding_ppm": 154.5209, "degeneracy": 1}, {"shielding_ppm": 155.5865, "degeneracy": 1}, {"shielding_ppm": 165.6244, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC1(C)C[C@]1(O)C(N)=O", "CC1(C)C[C@]1(C)O", "CC1(C)C[C@]1(O)C#N", "CC(=O)[C@@]1(O)CC1(C)C"]}
{"record_id": "MCB_QM9_A3_FC2588AEFF1C037A", "masked_smiles": "[*:1][C@H](O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.255212386694909, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2775, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.9017, "equivalent_wavelength_nm": 210.082, "transition_dipole_norm_D": 0.240369}, {"state": 2, "excitation_energy_eV": 6.4385, "equivalent_wavelength_nm": 192.567, "transition_dipole_norm_D": 0.899002}, {"state": 3, "excitation_energy_eV": 6.8327, "equivalent_wavelength_nm": 181.457, "transition_dipole_norm_D": 0.643374}, {"state": 4, "excitation_energy_eV": 6.9757, "equivalent_wavelength_nm": 177.737, "transition_dipole_norm_D": 0.706479}, {"state": 5, "excitation_energy_eV": 7.2562, "equivalent_wavelength_nm": 170.867, "transition_dipole_norm_D": 0.911192}, {"state": 6, "excitation_energy_eV": 7.6732, "equivalent_wavelength_nm": 161.581, "transition_dipole_norm_D": 1.656349}, {"state": 7, "excitation_energy_eV": 7.7206, "equivalent_wavelength_nm": 160.589, "transition_dipole_norm_D": 0.619188}, {"state": 8, "excitation_energy_eV": 8.0913, "equivalent_wavelength_nm": 153.231, "transition_dipole_norm_D": 0.499452}, {"state": 9, "excitation_energy_eV": 8.1492, "equivalent_wavelength_nm": 152.143, "transition_dipole_norm_D": 0.393006}, {"state": 10, "excitation_energy_eV": 8.23, "equivalent_wavelength_nm": 150.649, "transition_dipole_norm_D": 1.409897}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 630.0, "relative_intensity": 0.055569949335037866}, {"wavenumber_cm-1": 677.0, "relative_intensity": 0.04355856656983825}, {"wavenumber_cm-1": 840.0, "relative_intensity": 0.0459509828113672}, {"wavenumber_cm-1": 1008.0, "relative_intensity": 0.2216059756919266}, {"wavenumber_cm-1": 1127.0, "relative_intensity": 0.19386399244270622}, {"wavenumber_cm-1": 1292.0, "relative_intensity": 0.532473616529266}, {"wavenumber_cm-1": 1396.0, "relative_intensity": 0.10509742721410377}, {"wavenumber_cm-1": 1456.0, "relative_intensity": 0.048386310848143495}, {"wavenumber_cm-1": 1569.0, "relative_intensity": 0.34265977721578433}, {"wavenumber_cm-1": 1689.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2891.0, "relative_intensity": 0.19494837175580418}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.1658153643410016}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.20982834031136957}, {"wavenumber_cm-1": 3462.0, "relative_intensity": 0.1628440260736685}, {"wavenumber_cm-1": 3515.0, "relative_intensity": 0.3945876067519132}, {"wavenumber_cm-1": 3588.0, "relative_intensity": 0.1573774999663559}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 677.0, "relative_intensity": 0.03130649937610892}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.039679472462577026}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.052135458693112736}, {"wavenumber_cm-1": 1689.0, "relative_intensity": 0.03696614858728434}, {"wavenumber_cm-1": 2872.0, "relative_intensity": 0.299010796089416}, {"wavenumber_cm-1": 2891.0, "relative_intensity": 0.36746358822669944}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.39842648788881674}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.3317679084247652}, {"wavenumber_cm-1": 3462.0, "relative_intensity": 0.5158634119668906}, {"wavenumber_cm-1": 3515.0, "relative_intensity": 0.15187701008593948}, {"wavenumber_cm-1": 3588.0, "relative_intensity": 0.17472221200464694}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.7733, "integration": 1}, {"shielding_ppm": 28.5557, "integration": 1}, {"shielding_ppm": 30.1894, "integration": 1}, {"shielding_ppm": 30.831633333333333, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 110.579, "degeneracy": 1}, {"shielding_ppm": 147.3232, "degeneracy": 1}, {"shielding_ppm": 169.34435, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)[C@@H](O)C#N", "CC(C)[C@@H](C)O", "CC(C)[C@@H](O)C(N)=O", "CC(=O)[C@H](O)C(C)C"]}
{"record_id": "MCB_QM9_A3_8ECAAE94795D4478", "masked_smiles": "[*:1]OCC1(C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.465537289645732, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2837, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6806, "equivalent_wavelength_nm": 218.259, "transition_dipole_norm_D": 0.236348}, {"state": 2, "excitation_energy_eV": 7.0646, "equivalent_wavelength_nm": 175.501, "transition_dipole_norm_D": 0.823212}, {"state": 3, "excitation_energy_eV": 7.4166, "equivalent_wavelength_nm": 167.171, "transition_dipole_norm_D": 1.183693}, {"state": 4, "excitation_energy_eV": 7.6588, "equivalent_wavelength_nm": 161.885, "transition_dipole_norm_D": 0.570736}, {"state": 5, "excitation_energy_eV": 7.788, "equivalent_wavelength_nm": 159.199, "transition_dipole_norm_D": 1.62992}, {"state": 6, "excitation_energy_eV": 8.0807, "equivalent_wavelength_nm": 153.432, "transition_dipole_norm_D": 1.433576}, {"state": 7, "excitation_energy_eV": 8.1243, "equivalent_wavelength_nm": 152.609, "transition_dipole_norm_D": 0.478776}, {"state": 8, "excitation_energy_eV": 8.3387, "equivalent_wavelength_nm": 148.685, "transition_dipole_norm_D": 0.650713}, {"state": 9, "excitation_energy_eV": 8.3543, "equivalent_wavelength_nm": 148.408, "transition_dipole_norm_D": 0.233388}, {"state": 10, "excitation_energy_eV": 8.4313, "equivalent_wavelength_nm": 147.052, "transition_dipole_norm_D": 0.651847}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 903.0, "relative_intensity": 0.08281516749696445}, {"wavenumber_cm-1": 953.0, "relative_intensity": 0.06266313264806078}, {"wavenumber_cm-1": 993.0, "relative_intensity": 0.1335241566489124}, {"wavenumber_cm-1": 1038.0, "relative_intensity": 0.09079252470640202}, {"wavenumber_cm-1": 1083.0, "relative_intensity": 0.14662279067354203}, {"wavenumber_cm-1": 1127.0, "relative_intensity": 0.6455190826516032}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.15972479742300688}, {"wavenumber_cm-1": 1320.0, "relative_intensity": 0.04965601743266229}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.035026368221311326}, {"wavenumber_cm-1": 1767.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2841.0, "relative_intensity": 0.11824706698571741}, {"wavenumber_cm-1": 2914.0, "relative_intensity": 0.11442980751660728}, {"wavenumber_cm-1": 2977.0, "relative_intensity": 0.09285199282959601}, {"wavenumber_cm-1": 3017.0, "relative_intensity": 0.059344070556837165}, {"wavenumber_cm-1": 3103.0, "relative_intensity": 0.03339387043614501}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 704.0, "relative_intensity": 0.03898193922133862}, {"wavenumber_cm-1": 837.0, "relative_intensity": 0.06649451062591637}, {"wavenumber_cm-1": 903.0, "relative_intensity": 0.04986294289648319}, {"wavenumber_cm-1": 1038.0, "relative_intensity": 0.03748089986436618}, {"wavenumber_cm-1": 1127.0, "relative_intensity": 0.05463560936521541}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.039267964525339843}, {"wavenumber_cm-1": 1320.0, "relative_intensity": 0.03808122191113589}, {"wavenumber_cm-1": 1457.0, "relative_intensity": 0.0641579989147492}, {"wavenumber_cm-1": 1767.0, "relative_intensity": 0.07783286981563226}, {"wavenumber_cm-1": 2841.0, "relative_intensity": 0.2594146628462663}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2977.0, "relative_intensity": 0.5345298664318512}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.3700217941019917}, {"wavenumber_cm-1": 3022.0, "relative_intensity": 0.998369359144044}, {"wavenumber_cm-1": 3090.0, "relative_intensity": 0.436410501786461}, {"wavenumber_cm-1": 3103.0, "relative_intensity": 0.28778282697560126}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.9761, "integration": 2}, {"shielding_ppm": 30.745033333333335, "integration": 3}, {"shielding_ppm": 31.38865, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 109.1298, "degeneracy": 1}, {"shielding_ppm": 166.5681, "degeneracy": 1}, {"shielding_ppm": 167.2075, "degeneracy": 1}, {"shielding_ppm": 174.09955000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC1(COC=O)CC1", "COCC1(C)CC1", "CC(=O)OCC1(C)CC1"]}
{"record_id": "MCB_QM9_A3_E6C7C7741498105B", "masked_smiles": "[*:1]N1CC(O)C1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.543839996618608, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2654, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.4258, "equivalent_wavelength_nm": 228.509, "transition_dipole_norm_D": 0.375387}, {"state": 2, "excitation_energy_eV": 6.2853, "equivalent_wavelength_nm": 197.261, "transition_dipole_norm_D": 0.696033}, {"state": 3, "excitation_energy_eV": 6.5228, "equivalent_wavelength_nm": 190.078, "transition_dipole_norm_D": 1.275728}, {"state": 4, "excitation_energy_eV": 6.7546, "equivalent_wavelength_nm": 183.555, "transition_dipole_norm_D": 2.282134}, {"state": 5, "excitation_energy_eV": 7.0105, "equivalent_wavelength_nm": 176.855, "transition_dipole_norm_D": 0.622375}, {"state": 6, "excitation_energy_eV": 7.0675, "equivalent_wavelength_nm": 175.429, "transition_dipole_norm_D": 0.65477}, {"state": 7, "excitation_energy_eV": 7.5055, "equivalent_wavelength_nm": 165.191, "transition_dipole_norm_D": 1.421875}, {"state": 8, "excitation_energy_eV": 7.5246, "equivalent_wavelength_nm": 164.772, "transition_dipole_norm_D": 0.653638}, {"state": 9, "excitation_energy_eV": 7.55, "equivalent_wavelength_nm": 164.217, "transition_dipole_norm_D": 0.341377}, {"state": 10, "excitation_energy_eV": 7.772, "equivalent_wavelength_nm": 159.527, "transition_dipole_norm_D": 0.557541}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 715.0, "relative_intensity": 0.03397421732314876}, {"wavenumber_cm-1": 945.0, "relative_intensity": 0.033399262910285554}, {"wavenumber_cm-1": 1012.0, "relative_intensity": 0.13062036569208393}, {"wavenumber_cm-1": 1101.0, "relative_intensity": 0.06660861498799601}, {"wavenumber_cm-1": 1134.0, "relative_intensity": 0.05450745670199551}, {"wavenumber_cm-1": 1200.0, "relative_intensity": 0.0874371334351591}, {"wavenumber_cm-1": 1251.0, "relative_intensity": 0.11801973012567002}, {"wavenumber_cm-1": 1342.0, "relative_intensity": 0.28397854505776204}, {"wavenumber_cm-1": 1401.0, "relative_intensity": 0.21055457881171508}, {"wavenumber_cm-1": 1466.0, "relative_intensity": 0.06549738766237034}, {"wavenumber_cm-1": 1692.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2824.0, "relative_intensity": 0.1853817846675955}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.13252602541369674}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.0791074522616224}, {"wavenumber_cm-1": 3679.0, "relative_intensity": 0.08170579236539799}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 917.0, "relative_intensity": 0.07500121529697441}, {"wavenumber_cm-1": 1379.0, "relative_intensity": 0.04602208183021156}, {"wavenumber_cm-1": 1466.0, "relative_intensity": 0.058901208499637134}, {"wavenumber_cm-1": 1692.0, "relative_intensity": 0.08170238799754265}, {"wavenumber_cm-1": 2824.0, "relative_intensity": 0.6052484181421085}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.6453067036336817}, {"wavenumber_cm-1": 2947.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.5182924869939082}, {"wavenumber_cm-1": 2998.0, "relative_intensity": 0.3565528384848386}, {"wavenumber_cm-1": 3679.0, "relative_intensity": 0.6136092464460159}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.0324, "integration": 1}, {"shielding_ppm": 27.738625, "integration": 4}, {"shielding_ppm": 31.0929, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 120.8776, "degeneracy": 1}, {"shielding_ppm": 129.53230000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=CN1CC(O)C1", "CC(=O)N1CC(O)C1"]}
{"record_id": "MCB_QM9_A3_AA24AB4408560E71", "masked_smiles": "[*:1]CC(F)(F)F", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.6000433418672437, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.4465, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 9.9543, "equivalent_wavelength_nm": 124.553, "transition_dipole_norm_D": 0.467435}, {"state": 2, "excitation_energy_eV": 9.9773, "equivalent_wavelength_nm": 124.266, "transition_dipole_norm_D": 0.051352}, {"state": 3, "excitation_energy_eV": 10.5988, "equivalent_wavelength_nm": 116.979, "transition_dipole_norm_D": 0.343172}, {"state": 4, "excitation_energy_eV": 11.0568, "equivalent_wavelength_nm": 112.134, "transition_dipole_norm_D": 1.079642}, {"state": 5, "excitation_energy_eV": 11.0969, "equivalent_wavelength_nm": 111.729, "transition_dipole_norm_D": 1.200915}, {"state": 6, "excitation_energy_eV": 11.2029, "equivalent_wavelength_nm": 110.672, "transition_dipole_norm_D": 1.184133}, {"state": 7, "excitation_energy_eV": 11.2437, "equivalent_wavelength_nm": 110.27, "transition_dipole_norm_D": 0.953813}, {"state": 8, "excitation_energy_eV": 11.3852, "equivalent_wavelength_nm": 108.899, "transition_dipole_norm_D": 0.630356}, {"state": 9, "excitation_energy_eV": 11.4675, "equivalent_wavelength_nm": 108.118, "transition_dipole_norm_D": 1.871485}, {"state": 10, "excitation_energy_eV": 11.4863, "equivalent_wavelength_nm": 107.941, "transition_dipole_norm_D": 0.248361}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 525.0, "relative_intensity": 0.032514056311436335}, {"wavenumber_cm-1": 598.0, "relative_intensity": 0.046582287126626966}, {"wavenumber_cm-1": 956.0, "relative_intensity": 0.19228957368000624}, {"wavenumber_cm-1": 987.0, "relative_intensity": 0.7191859758561833}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 0.4231982854858349}, {"wavenumber_cm-1": 1123.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1156.0, "relative_intensity": 0.5285299426681009}, {"wavenumber_cm-1": 1217.0, "relative_intensity": 0.8471350567286441}, {"wavenumber_cm-1": 1279.0, "relative_intensity": 0.2685764327985954}, {"wavenumber_cm-1": 1351.0, "relative_intensity": 0.20646932096177814}, {"wavenumber_cm-1": 1462.0, "relative_intensity": 0.11261752226443993}, {"wavenumber_cm-1": 2945.0, "relative_intensity": 0.08311170368443782}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.1503889146919527}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 769.0, "relative_intensity": 0.04080328454045392}, {"wavenumber_cm-1": 1432.0, "relative_intensity": 0.06797094324250477}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.06377183251429133}, {"wavenumber_cm-1": 2944.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.6770928158148912}, {"wavenumber_cm-1": 2992.0, "relative_intensity": 0.6527028259884916}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.4348507825609189}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.7652, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 52.9256, "degeneracy": 1}, {"shielding_ppm": 155.3826, "degeneracy": 1}]}}, "candidate_completed_smiles": ["O=CCC(F)(F)F", "CCC(F)(F)F", "OCC(F)(F)F", "CC(=O)CC(F)(F)F"]}
{"record_id": "MCB_QM9_A3_10D912DA9FC1655C", "masked_smiles": "[*:1]CC1CC(=O)C1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.0383486071210783, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2219, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.2371, "equivalent_wavelength_nm": 292.616, "transition_dipole_norm_D": 0.040176}, {"state": 2, "excitation_energy_eV": 6.5226, "equivalent_wavelength_nm": 190.084, "transition_dipole_norm_D": 0.887764}, {"state": 3, "excitation_energy_eV": 7.0316, "equivalent_wavelength_nm": 176.324, "transition_dipole_norm_D": 0.153889}, {"state": 4, "excitation_energy_eV": 7.1645, "equivalent_wavelength_nm": 173.054, "transition_dipole_norm_D": 0.338623}, {"state": 5, "excitation_energy_eV": 7.2008, "equivalent_wavelength_nm": 172.181, "transition_dipole_norm_D": 0.46953}, {"state": 6, "excitation_energy_eV": 7.2653, "equivalent_wavelength_nm": 170.653, "transition_dipole_norm_D": 0.559718}, {"state": 7, "excitation_energy_eV": 7.4836, "equivalent_wavelength_nm": 165.675, "transition_dipole_norm_D": 0.153617}, {"state": 8, "excitation_energy_eV": 7.6327, "equivalent_wavelength_nm": 162.438, "transition_dipole_norm_D": 0.270143}, {"state": 9, "excitation_energy_eV": 7.7014, "equivalent_wavelength_nm": 160.989, "transition_dipole_norm_D": 0.473524}, {"state": 10, "excitation_energy_eV": 7.7454, "equivalent_wavelength_nm": 160.075, "transition_dipole_norm_D": 0.404389}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 984.0, "relative_intensity": 0.06314939862702368}, {"wavenumber_cm-1": 1066.0, "relative_intensity": 0.14182097129634175}, {"wavenumber_cm-1": 1382.0, "relative_intensity": 0.07507666010986086}, {"wavenumber_cm-1": 1802.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2281.0, "relative_intensity": 0.02696726298303746}, {"wavenumber_cm-1": 2940.0, "relative_intensity": 0.03315782418813136}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.045612047689063726}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 870.0, "relative_intensity": 0.051949455771438446}, {"wavenumber_cm-1": 1400.0, "relative_intensity": 0.04321996395725692}, {"wavenumber_cm-1": 1802.0, "relative_intensity": 0.07021547537118368}, {"wavenumber_cm-1": 2281.0, "relative_intensity": 0.38646683229194995}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.5483298436026895}, {"wavenumber_cm-1": 2945.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2960.0, "relative_intensity": 0.43744715126398326}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.17259795312617804}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.59984698219311}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.723325000000003, "integration": 4}, {"shielding_ppm": 29.1448, "integration": 1}, {"shielding_ppm": 29.37285, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -19.8273, "degeneracy": 1}, {"shielding_ppm": 131.37065, "degeneracy": 2}, {"shielding_ppm": 161.0678, "degeneracy": 1}, {"shielding_ppm": 162.0264, "degeneracy": 1}]}}, "candidate_completed_smiles": ["O=CCC1CC(=O)C1", "O=C1CC(CO)C1", "CC(=O)CC1CC(=O)C1", "N#CCC1CC(=O)C1"]}
{"record_id": "MCB_QM9_A3_989AE8521BA7272A", "masked_smiles": "[*:1]OC1(C#C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.33335080810082, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2613, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5145, "equivalent_wavelength_nm": 224.833, "transition_dipole_norm_D": 0.369233}, {"state": 2, "excitation_energy_eV": 5.9261, "equivalent_wavelength_nm": 209.217, "transition_dipole_norm_D": 0.142475}, {"state": 3, "excitation_energy_eV": 6.2035, "equivalent_wavelength_nm": 199.862, "transition_dipole_norm_D": 0.799592}, {"state": 4, "excitation_energy_eV": 6.6076, "equivalent_wavelength_nm": 187.639, "transition_dipole_norm_D": 0.776342}, {"state": 5, "excitation_energy_eV": 6.7631, "equivalent_wavelength_nm": 183.325, "transition_dipole_norm_D": 0.188193}, {"state": 6, "excitation_energy_eV": 7.159, "equivalent_wavelength_nm": 173.186, "transition_dipole_norm_D": 0.599994}, {"state": 7, "excitation_energy_eV": 7.1684, "equivalent_wavelength_nm": 172.959, "transition_dipole_norm_D": 0.43729}, {"state": 8, "excitation_energy_eV": 7.501, "equivalent_wavelength_nm": 165.29, "transition_dipole_norm_D": 1.165488}, {"state": 9, "excitation_energy_eV": 7.5882, "equivalent_wavelength_nm": 163.391, "transition_dipole_norm_D": 1.495115}, {"state": 10, "excitation_energy_eV": 7.6756, "equivalent_wavelength_nm": 161.53, "transition_dipole_norm_D": 0.775628}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 535.0, "relative_intensity": 0.05907528928019116}, {"wavenumber_cm-1": 616.0, "relative_intensity": 0.12206180348592925}, {"wavenumber_cm-1": 696.0, "relative_intensity": 0.08376186964442335}, {"wavenumber_cm-1": 957.0, "relative_intensity": 0.07978202328137923}, {"wavenumber_cm-1": 1096.0, "relative_intensity": 0.9284126541927151}, {"wavenumber_cm-1": 1194.0, "relative_intensity": 0.20381187606410628}, {"wavenumber_cm-1": 1270.0, "relative_intensity": 0.03394625484954103}, {"wavenumber_cm-1": 1776.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.09391587337747836}, {"wavenumber_cm-1": 3353.0, "relative_intensity": 0.19977134731562307}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 882.0, "relative_intensity": 0.043617122968249704}, {"wavenumber_cm-1": 957.0, "relative_intensity": 0.041213711822138746}, {"wavenumber_cm-1": 1194.0, "relative_intensity": 0.03398162161706316}, {"wavenumber_cm-1": 1270.0, "relative_intensity": 0.1677529530950086}, {"wavenumber_cm-1": 1443.0, "relative_intensity": 0.036767597441320875}, {"wavenumber_cm-1": 1776.0, "relative_intensity": 0.0699760109145824}, {"wavenumber_cm-1": 2146.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.18859297272232006}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 0.6746057242080366}, {"wavenumber_cm-1": 3115.0, "relative_intensity": 0.29832205446469745}, {"wavenumber_cm-1": 3128.0, "relative_intensity": 0.21594443049452222}, {"wavenumber_cm-1": 3353.0, "relative_intensity": 0.09975811948166668}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.6892, "integration": 1}, {"shielding_ppm": 30.6069, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 101.0716, "degeneracy": 1}, {"shielding_ppm": 109.4327, "degeneracy": 1}, {"shielding_ppm": 135.3321, "degeneracy": 1}, {"shielding_ppm": 167.49970000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["C#CC1(OC)CC1", "C#CC1(OC(C)=O)CC1", "C#CC1(OC=O)CC1"]}
{"record_id": "MCB_QM9_A3_2773120914D0BE17", "masked_smiles": "[*:1]C[C@@H](O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.8995282818848778, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3191, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.8212, "equivalent_wavelength_nm": 181.763, "transition_dipole_norm_D": 0.349658}, {"state": 2, "excitation_energy_eV": 7.4396, "equivalent_wavelength_nm": 166.654, "transition_dipole_norm_D": 1.012809}, {"state": 3, "excitation_energy_eV": 7.5725, "equivalent_wavelength_nm": 163.73, "transition_dipole_norm_D": 1.015528}, {"state": 4, "excitation_energy_eV": 7.7051, "equivalent_wavelength_nm": 160.912, "transition_dipole_norm_D": 0.251691}, {"state": 5, "excitation_energy_eV": 7.8584, "equivalent_wavelength_nm": 157.773, "transition_dipole_norm_D": 0.63459}, {"state": 6, "excitation_energy_eV": 8.1043, "equivalent_wavelength_nm": 152.986, "transition_dipole_norm_D": 0.507127}, {"state": 7, "excitation_energy_eV": 8.1191, "equivalent_wavelength_nm": 152.707, "transition_dipole_norm_D": 0.525136}, {"state": 8, "excitation_energy_eV": 8.2778, "equivalent_wavelength_nm": 149.779, "transition_dipole_norm_D": 0.435965}, {"state": 9, "excitation_energy_eV": 8.3024, "equivalent_wavelength_nm": 149.335, "transition_dipole_norm_D": 0.932085}, {"state": 10, "excitation_energy_eV": 8.361, "equivalent_wavelength_nm": 148.289, "transition_dipole_norm_D": 0.576475}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 520.0, "relative_intensity": 0.23583310734170082}, {"wavenumber_cm-1": 758.0, "relative_intensity": 0.04965561889767522}, {"wavenumber_cm-1": 819.0, "relative_intensity": 0.2949596714791504}, {"wavenumber_cm-1": 854.0, "relative_intensity": 0.08372762882616079}, {"wavenumber_cm-1": 899.0, "relative_intensity": 0.10174751647099206}, {"wavenumber_cm-1": 927.0, "relative_intensity": 0.13664974576913616}, {"wavenumber_cm-1": 1009.0, "relative_intensity": 0.5302680758522371}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1060.0, "relative_intensity": 0.27065311372114803}, {"wavenumber_cm-1": 1109.0, "relative_intensity": 0.07801599865661536}, {"wavenumber_cm-1": 1169.0, "relative_intensity": 0.2989405267941547}, {"wavenumber_cm-1": 1231.0, "relative_intensity": 0.09642086399451393}, {"wavenumber_cm-1": 1333.0, "relative_intensity": 0.16854638625874946}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.18807603861686484}, {"wavenumber_cm-1": 1380.0, "relative_intensity": 0.5104880409911472}, {"wavenumber_cm-1": 2849.0, "relative_intensity": 0.4650103406851538}, {"wavenumber_cm-1": 2951.0, "relative_intensity": 0.12137247426523602}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.21683906450101653}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.2216330334424569}, {"wavenumber_cm-1": 3020.0, "relative_intensity": 0.21182350866217434}, {"wavenumber_cm-1": 3106.0, "relative_intensity": 0.12344174870790434}, {"wavenumber_cm-1": 3628.0, "relative_intensity": 0.32789995924645804}, {"wavenumber_cm-1": 3657.0, "relative_intensity": 0.17281808141020522}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 855.0, "relative_intensity": 0.03538930625646319}, {"wavenumber_cm-1": 1178.0, "relative_intensity": 0.12507600717339282}, {"wavenumber_cm-1": 1332.0, "relative_intensity": 0.03662516245833864}, {"wavenumber_cm-1": 2849.0, "relative_intensity": 0.4756138458935072}, {"wavenumber_cm-1": 2950.0, "relative_intensity": 0.322629053647558}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.3645587331499798}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.2901489781821924}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3093.0, "relative_intensity": 0.3861172760672441}, {"wavenumber_cm-1": 3106.0, "relative_intensity": 0.23270445033979784}, {"wavenumber_cm-1": 3628.0, "relative_intensity": 0.2467922955890932}, {"wavenumber_cm-1": 3657.0, "relative_intensity": 0.2642386080014339}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.24825, "integration": 2}, {"shielding_ppm": 29.1599, "integration": 1}, {"shielding_ppm": 31.393675, "integration": 4}, {"shielding_ppm": 31.4811, "integration": 1}, {"shielding_ppm": 32.3827, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 104.9313, "degeneracy": 1}, {"shielding_ppm": 117.2565, "degeneracy": 1}, {"shielding_ppm": 169.8213, "degeneracy": 1}, {"shielding_ppm": 182.03525, "degeneracy": 2}]}}, "candidate_completed_smiles": ["OC[C@@H](O)C1CC1", "CC(=O)C[C@@H](O)C1CC1", "COC[C@@H](O)C1CC1"]}
{"record_id": "MCB_QM9_A3_A7C3C4816799E0C2", "masked_smiles": "[*:1]C(CO)CO", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.128960453360762, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3096, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.6006, "equivalent_wavelength_nm": 187.838, "transition_dipole_norm_D": 0.303086}, {"state": 2, "excitation_energy_eV": 7.2068, "equivalent_wavelength_nm": 172.038, "transition_dipole_norm_D": 0.34371}, {"state": 3, "excitation_energy_eV": 7.5326, "equivalent_wavelength_nm": 164.597, "transition_dipole_norm_D": 0.620985}, {"state": 4, "excitation_energy_eV": 7.6018, "equivalent_wavelength_nm": 163.098, "transition_dipole_norm_D": 0.815066}, {"state": 5, "excitation_energy_eV": 7.9426, "equivalent_wavelength_nm": 156.1, "transition_dipole_norm_D": 0.827271}, {"state": 6, "excitation_energy_eV": 8.0903, "equivalent_wavelength_nm": 153.25, "transition_dipole_norm_D": 0.041513}, {"state": 7, "excitation_energy_eV": 8.2955, "equivalent_wavelength_nm": 149.46, "transition_dipole_norm_D": 1.129064}, {"state": 8, "excitation_energy_eV": 8.4812, "equivalent_wavelength_nm": 146.187, "transition_dipole_norm_D": 0.217655}, {"state": 9, "excitation_energy_eV": 8.5298, "equivalent_wavelength_nm": 145.354, "transition_dipole_norm_D": 0.571956}, {"state": 10, "excitation_energy_eV": 8.5641, "equivalent_wavelength_nm": 144.772, "transition_dipole_norm_D": 0.810269}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 571.0, "relative_intensity": 0.4652273436550004}, {"wavenumber_cm-1": 815.0, "relative_intensity": 0.4291151854088731}, {"wavenumber_cm-1": 878.0, "relative_intensity": 0.07813080047776344}, {"wavenumber_cm-1": 991.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1019.0, "relative_intensity": 0.3648469867614472}, {"wavenumber_cm-1": 1043.0, "relative_intensity": 0.5101367209659775}, {"wavenumber_cm-1": 1057.0, "relative_intensity": 0.5688007530350563}, {"wavenumber_cm-1": 1153.0, "relative_intensity": 0.30163767447136947}, {"wavenumber_cm-1": 1172.0, "relative_intensity": 0.39789543869809085}, {"wavenumber_cm-1": 1252.0, "relative_intensity": 0.08882674021737565}, {"wavenumber_cm-1": 1323.0, "relative_intensity": 0.29855531569217647}, {"wavenumber_cm-1": 1391.0, "relative_intensity": 0.6520323467666468}, {"wavenumber_cm-1": 2855.0, "relative_intensity": 0.9576831938675328}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.40589527231480793}, {"wavenumber_cm-1": 3642.0, "relative_intensity": 0.5865249342028328}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1172.0, "relative_intensity": 0.03195912283084922}, {"wavenumber_cm-1": 1323.0, "relative_intensity": 0.05465722113896015}, {"wavenumber_cm-1": 1460.0, "relative_intensity": 0.05302783197030662}, {"wavenumber_cm-1": 2855.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2969.0, "relative_intensity": 0.4650985408605061}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.7327878465009856}, {"wavenumber_cm-1": 3624.0, "relative_intensity": 0.35802961607070055}, {"wavenumber_cm-1": 3642.0, "relative_intensity": 0.41973735000303736}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.9914, "integration": 1}, {"shielding_ppm": 28.376075, "integration": 4}, {"shielding_ppm": 30.3073, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 107.1623, "degeneracy": 1}, {"shielding_ppm": 120.30985, "degeneracy": 2}]}}, "candidate_completed_smiles": ["N#CC(CO)CO", "CC(=O)C(CO)CO", "COC(CO)CO", "OCC(O)CO"]}
{"record_id": "MCB_QM9_A3_209A0A1292E6922F", "masked_smiles": "[*:1][C@@H](C)C1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.7225067189997243, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.229, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.348, "equivalent_wavelength_nm": 285.152, "transition_dipole_norm_D": 0.151374}, {"state": 2, "excitation_energy_eV": 6.5644, "equivalent_wavelength_nm": 188.874, "transition_dipole_norm_D": 0.702057}, {"state": 3, "excitation_energy_eV": 6.7137, "equivalent_wavelength_nm": 184.673, "transition_dipole_norm_D": 0.768403}, {"state": 4, "excitation_energy_eV": 6.8955, "equivalent_wavelength_nm": 179.805, "transition_dipole_norm_D": 0.274681}, {"state": 5, "excitation_energy_eV": 7.1051, "equivalent_wavelength_nm": 174.5, "transition_dipole_norm_D": 0.303502}, {"state": 6, "excitation_energy_eV": 7.2835, "equivalent_wavelength_nm": 170.226, "transition_dipole_norm_D": 0.525259}, {"state": 7, "excitation_energy_eV": 7.3348, "equivalent_wavelength_nm": 169.036, "transition_dipole_norm_D": 0.115119}, {"state": 8, "excitation_energy_eV": 7.622, "equivalent_wavelength_nm": 162.666, "transition_dipole_norm_D": 0.906896}, {"state": 9, "excitation_energy_eV": 7.8327, "equivalent_wavelength_nm": 158.29, "transition_dipole_norm_D": 0.676982}, {"state": 10, "excitation_energy_eV": 7.9632, "equivalent_wavelength_nm": 155.696, "transition_dipole_norm_D": 0.235345}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 557.0, "relative_intensity": 0.08159006010055203}, {"wavenumber_cm-1": 914.0, "relative_intensity": 0.1219399095067159}, {"wavenumber_cm-1": 1042.0, "relative_intensity": 0.06145660132288601}, {"wavenumber_cm-1": 1086.0, "relative_intensity": 0.05568692720899565}, {"wavenumber_cm-1": 1126.0, "relative_intensity": 0.2835626624923809}, {"wavenumber_cm-1": 1158.0, "relative_intensity": 0.16276943345889802}, {"wavenumber_cm-1": 1201.0, "relative_intensity": 0.055492621796372286}, {"wavenumber_cm-1": 1232.0, "relative_intensity": 0.06114182523218088}, {"wavenumber_cm-1": 1293.0, "relative_intensity": 0.08906383036742464}, {"wavenumber_cm-1": 1339.0, "relative_intensity": 0.2805660882534436}, {"wavenumber_cm-1": 1427.0, "relative_intensity": 0.1267523236919039}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.14348283290576977}, {"wavenumber_cm-1": 1718.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.6851250046003201}, {"wavenumber_cm-1": 2948.0, "relative_intensity": 0.45985485928240727}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.6651176955871408}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.6995635032983951}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1439.0, "relative_intensity": 0.05099645200507526}, {"wavenumber_cm-1": 2929.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2948.0, "relative_intensity": 0.5160883892500795}, {"wavenumber_cm-1": 2987.0, "relative_intensity": 0.5649384930576541}, {"wavenumber_cm-1": 3030.0, "relative_intensity": 0.22250211796914526}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.9333, "integration": 1}, {"shielding_ppm": 29.3309, "integration": 1}, {"shielding_ppm": 30.0336, "integration": 2}, {"shielding_ppm": 30.052375, "integration": 4}, {"shielding_ppm": 30.902200000000004, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 129.8281, "degeneracy": 1}, {"shielding_ppm": 147.0144, "degeneracy": 1}, {"shielding_ppm": 157.49765, "degeneracy": 2}, {"shielding_ppm": 166.858, "degeneracy": 1}, {"shielding_ppm": 170.3152, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C[C@@H](O)C1CCC1", "CC(=O)[C@@H](C)C1CCC1", "C[C@@H](C#N)C1CCC1"]}
{"record_id": "MCB_QM9_A3_E8A55EE38951E20F", "masked_smiles": "[*:1]C(C#C)C#C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.6444625866913585, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2959, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.5165, "equivalent_wavelength_nm": 190.262, "transition_dipole_norm_D": 0.138188}, {"state": 2, "excitation_energy_eV": 6.5401, "equivalent_wavelength_nm": 189.575, "transition_dipole_norm_D": 0.206028}, {"state": 3, "excitation_energy_eV": 6.6803, "equivalent_wavelength_nm": 185.597, "transition_dipole_norm_D": 0.356848}, {"state": 4, "excitation_energy_eV": 6.759, "equivalent_wavelength_nm": 183.436, "transition_dipole_norm_D": 0.506397}, {"state": 5, "excitation_energy_eV": 6.771, "equivalent_wavelength_nm": 183.111, "transition_dipole_norm_D": 0.309884}, {"state": 6, "excitation_energy_eV": 6.9228, "equivalent_wavelength_nm": 179.095, "transition_dipole_norm_D": 0.555204}, {"state": 7, "excitation_energy_eV": 7.2682, "equivalent_wavelength_nm": 170.584, "transition_dipole_norm_D": 0.425384}, {"state": 8, "excitation_energy_eV": 7.3355, "equivalent_wavelength_nm": 169.019, "transition_dipole_norm_D": 0.475853}, {"state": 9, "excitation_energy_eV": 7.3687, "equivalent_wavelength_nm": 168.258, "transition_dipole_norm_D": 0.230916}, {"state": 10, "excitation_energy_eV": 7.3883, "equivalent_wavelength_nm": 167.812, "transition_dipole_norm_D": 0.311986}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 526.0, "relative_intensity": 0.09955093590298442}, {"wavenumber_cm-1": 668.0, "relative_intensity": 0.7677103915803233}, {"wavenumber_cm-1": 812.0, "relative_intensity": 0.10095250509179814}, {"wavenumber_cm-1": 980.0, "relative_intensity": 0.2016265404175243}, {"wavenumber_cm-1": 1000.0, "relative_intensity": 0.17460877552783938}, {"wavenumber_cm-1": 1244.0, "relative_intensity": 0.10601566887755755}, {"wavenumber_cm-1": 3353.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 667.0, "relative_intensity": 0.04030799765093647}, {"wavenumber_cm-1": 2169.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2291.0, "relative_intensity": 0.31011605639200057}, {"wavenumber_cm-1": 2893.0, "relative_intensity": 0.41233503324879484}, {"wavenumber_cm-1": 3353.0, "relative_intensity": 0.2247378323058996}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.0788, "integration": 1}, {"shielding_ppm": 29.85, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 109.98105000000001, "degeneracy": 2}, {"shielding_ppm": 111.63385, "degeneracy": 2}, {"shielding_ppm": 169.3171, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC(C#C)C(C)=O", "C#CC(C#C)C#N", "C#CC(O)C#C"]}
{"record_id": "MCB_QM9_A3_1AE0AF63F033E4A9", "masked_smiles": "[*:1]C[C@H]1NC1(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.7303803205423434, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3185, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.5654, "equivalent_wavelength_nm": 188.845, "transition_dipole_norm_D": 0.624303}, {"state": 2, "excitation_energy_eV": 7.106, "equivalent_wavelength_nm": 174.478, "transition_dipole_norm_D": 1.138888}, {"state": 3, "excitation_energy_eV": 7.1998, "equivalent_wavelength_nm": 172.205, "transition_dipole_norm_D": 0.213437}, {"state": 4, "excitation_energy_eV": 7.3045, "equivalent_wavelength_nm": 169.737, "transition_dipole_norm_D": 0.713811}, {"state": 5, "excitation_energy_eV": 7.4528, "equivalent_wavelength_nm": 166.359, "transition_dipole_norm_D": 0.126916}, {"state": 6, "excitation_energy_eV": 7.8731, "equivalent_wavelength_nm": 157.478, "transition_dipole_norm_D": 0.567655}, {"state": 7, "excitation_energy_eV": 7.9314, "equivalent_wavelength_nm": 156.321, "transition_dipole_norm_D": 1.599553}, {"state": 8, "excitation_energy_eV": 8.081, "equivalent_wavelength_nm": 153.427, "transition_dipole_norm_D": 0.47251}, {"state": 9, "excitation_energy_eV": 8.1037, "equivalent_wavelength_nm": 152.997, "transition_dipole_norm_D": 0.817823}, {"state": 10, "excitation_energy_eV": 8.2239, "equivalent_wavelength_nm": 150.761, "transition_dipole_norm_D": 0.918129}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 505.0, "relative_intensity": 0.09598575386499053}, {"wavenumber_cm-1": 805.0, "relative_intensity": 0.22595534265167916}, {"wavenumber_cm-1": 841.0, "relative_intensity": 0.1596621615851345}, {"wavenumber_cm-1": 950.0, "relative_intensity": 0.11002153114098735}, {"wavenumber_cm-1": 1039.0, "relative_intensity": 0.16889518037888146}, {"wavenumber_cm-1": 1092.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1168.0, "relative_intensity": 0.18297305411093073}, {"wavenumber_cm-1": 1237.0, "relative_intensity": 0.08978390862995538}, {"wavenumber_cm-1": 1265.0, "relative_intensity": 0.09692673145272564}, {"wavenumber_cm-1": 1350.0, "relative_intensity": 0.0972469549968509}, {"wavenumber_cm-1": 1367.0, "relative_intensity": 0.09594397762104603}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.12921408425689776}, {"wavenumber_cm-1": 1448.0, "relative_intensity": 0.16241717507300824}, {"wavenumber_cm-1": 2847.0, "relative_intensity": 0.34093191437400927}, {"wavenumber_cm-1": 2866.0, "relative_intensity": 0.5698061946100094}, {"wavenumber_cm-1": 2908.0, "relative_intensity": 0.6500976881359174}, {"wavenumber_cm-1": 2974.0, "relative_intensity": 0.4060997671677969}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.38388372558376616}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1433.0, "relative_intensity": 0.10659413313288432}, {"wavenumber_cm-1": 2847.0, "relative_intensity": 0.20781734324637127}, {"wavenumber_cm-1": 2866.0, "relative_intensity": 0.657702664346981}, {"wavenumber_cm-1": 2923.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2973.0, "relative_intensity": 0.5513848783252322}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.6768867700700286}, {"wavenumber_cm-1": 3366.0, "relative_intensity": 0.39903793847876706}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.5159, "integration": 2}, {"shielding_ppm": 29.9024, "integration": 1}, {"shielding_ppm": 30.698866666666664, "integration": 6}, {"shielding_ppm": 32.0131, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 110.685, "degeneracy": 1}, {"shielding_ppm": 141.0102, "degeneracy": 1}, {"shielding_ppm": 149.6953, "degeneracy": 1}, {"shielding_ppm": 162.1798, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COC[C@H]1NC1(C)C", "CC(=O)C[C@H]1NC1(C)C"]}
{"record_id": "MCB_QM9_A3_043694CC3A98D45D", "masked_smiles": "[*:1]C[C@H]1OC1(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.0616194469875144, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3458, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.2819, "equivalent_wavelength_nm": 170.264, "transition_dipole_norm_D": 0.738725}, {"state": 2, "excitation_energy_eV": 7.7568, "equivalent_wavelength_nm": 159.839, "transition_dipole_norm_D": 0.592811}, {"state": 3, "excitation_energy_eV": 7.8727, "equivalent_wavelength_nm": 157.486, "transition_dipole_norm_D": 0.992191}, {"state": 4, "excitation_energy_eV": 8.0473, "equivalent_wavelength_nm": 154.069, "transition_dipole_norm_D": 0.949654}, {"state": 5, "excitation_energy_eV": 8.0883, "equivalent_wavelength_nm": 153.288, "transition_dipole_norm_D": 0.092191}, {"state": 6, "excitation_energy_eV": 8.2562, "equivalent_wavelength_nm": 150.171, "transition_dipole_norm_D": 0.508832}, {"state": 7, "excitation_energy_eV": 8.4067, "equivalent_wavelength_nm": 147.483, "transition_dipole_norm_D": 0.845667}, {"state": 8, "excitation_energy_eV": 8.6413, "equivalent_wavelength_nm": 143.479, "transition_dipole_norm_D": 0.316918}, {"state": 9, "excitation_energy_eV": 8.662, "equivalent_wavelength_nm": 143.136, "transition_dipole_norm_D": 0.718257}, {"state": 10, "excitation_energy_eV": 8.8569, "equivalent_wavelength_nm": 139.986, "transition_dipole_norm_D": 0.845489}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 507.0, "relative_intensity": 0.062333296058087746}, {"wavenumber_cm-1": 669.0, "relative_intensity": 0.10163604583328352}, {"wavenumber_cm-1": 733.0, "relative_intensity": 0.03614013623979008}, {"wavenumber_cm-1": 790.0, "relative_intensity": 0.15078066560787526}, {"wavenumber_cm-1": 866.0, "relative_intensity": 0.30138727509632024}, {"wavenumber_cm-1": 895.0, "relative_intensity": 0.13591349050004306}, {"wavenumber_cm-1": 1072.0, "relative_intensity": 0.0822950578405059}, {"wavenumber_cm-1": 1109.0, "relative_intensity": 0.24105339792955682}, {"wavenumber_cm-1": 1220.0, "relative_intensity": 0.1551837746317454}, {"wavenumber_cm-1": 1316.0, "relative_intensity": 0.12655414722352712}, {"wavenumber_cm-1": 1366.0, "relative_intensity": 0.2548940975218824}, {"wavenumber_cm-1": 1454.0, "relative_intensity": 0.3201567217749162}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.8748713387910371}, {"wavenumber_cm-1": 2951.0, "relative_intensity": 0.39506623519633416}, {"wavenumber_cm-1": 2989.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.35786308772570863}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1430.0, "relative_intensity": 0.059261519447562215}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2952.0, "relative_intensity": 0.4543602816447453}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.4547001937449468}, {"wavenumber_cm-1": 3026.0, "relative_intensity": 0.15620867652358872}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.3057, "integration": 1}, {"shielding_ppm": 30.382800000000003, "integration": 2}, {"shielding_ppm": 30.636416666666666, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 119.3043, "degeneracy": 1}, {"shielding_ppm": 126.3306, "degeneracy": 1}, {"shielding_ppm": 161.2598, "degeneracy": 1}, {"shielding_ppm": 164.41809999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COC[C@H]1OC1(C)C", "CC(=O)C[C@H]1OC1(C)C", "CC[C@H]1OC1(C)C"]}
{"record_id": "MCB_QM9_A3_B0B5353EAB912566", "masked_smiles": "[*:1]C(=O)C1(O)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.242597279635468, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1955, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.8357, "equivalent_wavelength_nm": 323.237, "transition_dipole_norm_D": 0.193006}, {"state": 2, "excitation_energy_eV": 5.0524, "equivalent_wavelength_nm": 245.397, "transition_dipole_norm_D": 1.965759}, {"state": 3, "excitation_energy_eV": 5.506, "equivalent_wavelength_nm": 225.18, "transition_dipole_norm_D": 1.273649}, {"state": 4, "excitation_energy_eV": 5.7651, "equivalent_wavelength_nm": 215.06, "transition_dipole_norm_D": 0.750218}, {"state": 5, "excitation_energy_eV": 6.5049, "equivalent_wavelength_nm": 190.601, "transition_dipole_norm_D": 1.740488}, {"state": 6, "excitation_energy_eV": 6.6404, "equivalent_wavelength_nm": 186.712, "transition_dipole_norm_D": 0.340244}, {"state": 7, "excitation_energy_eV": 6.9918, "equivalent_wavelength_nm": 177.328, "transition_dipole_norm_D": 0.554564}, {"state": 8, "excitation_energy_eV": 7.1115, "equivalent_wavelength_nm": 174.343, "transition_dipole_norm_D": 0.883839}, {"state": 9, "excitation_energy_eV": 7.1973, "equivalent_wavelength_nm": 172.265, "transition_dipole_norm_D": 0.591595}, {"state": 10, "excitation_energy_eV": 7.4847, "equivalent_wavelength_nm": 165.65, "transition_dipole_norm_D": 0.357738}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 541.0, "relative_intensity": 0.061787259615234215}, {"wavenumber_cm-1": 667.0, "relative_intensity": 0.033037231420669895}, {"wavenumber_cm-1": 720.0, "relative_intensity": 0.060150991412418704}, {"wavenumber_cm-1": 834.0, "relative_intensity": 0.05549926412453507}, {"wavenumber_cm-1": 965.0, "relative_intensity": 0.1617682855201045}, {"wavenumber_cm-1": 1014.0, "relative_intensity": 0.7870952809535902}, {"wavenumber_cm-1": 1052.0, "relative_intensity": 0.8276392699831497}, {"wavenumber_cm-1": 1209.0, "relative_intensity": 0.7613214661189646}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.7850572489955393}, {"wavenumber_cm-1": 1404.0, "relative_intensity": 0.056138574742772264}, {"wavenumber_cm-1": 1433.0, "relative_intensity": 0.09429052824522734}, {"wavenumber_cm-1": 1691.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2257.0, "relative_intensity": 0.20149487308792824}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.037146267422187754}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.27162315568695744}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 667.0, "relative_intensity": 0.07082802692092775}, {"wavenumber_cm-1": 720.0, "relative_intensity": 0.05773139406225305}, {"wavenumber_cm-1": 817.0, "relative_intensity": 0.1044267704780449}, {"wavenumber_cm-1": 965.0, "relative_intensity": 0.09065200448257522}, {"wavenumber_cm-1": 1014.0, "relative_intensity": 0.07073796601085067}, {"wavenumber_cm-1": 1052.0, "relative_intensity": 0.061372334813811304}, {"wavenumber_cm-1": 1209.0, "relative_intensity": 0.11296294983813707}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.07410805895125401}, {"wavenumber_cm-1": 1294.0, "relative_intensity": 0.11597873370647405}, {"wavenumber_cm-1": 1433.0, "relative_intensity": 0.14567619570047022}, {"wavenumber_cm-1": 1691.0, "relative_intensity": 0.26433529132486533}, {"wavenumber_cm-1": 2257.0, "relative_intensity": 0.8643371001506294}, {"wavenumber_cm-1": 3028.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.9457158903699343}, {"wavenumber_cm-1": 3116.0, "relative_intensity": 0.4952766866775269}, {"wavenumber_cm-1": 3131.0, "relative_intensity": 0.32589252129588}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.53775095434602}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.9868, "integration": 1}, {"shielding_ppm": 30.287399999999998, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -1.8336, "degeneracy": 1}, {"shielding_ppm": 118.6904, "degeneracy": 1}, {"shielding_ppm": 158.09085, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)C(=O)C1(O)CC1", "N#CC(=O)C1(O)CC1", "CC(=O)C1(O)CC1", "COC(=O)C1(O)CC1"]}
{"record_id": "MCB_QM9_A3_91935246108AF8AC", "masked_smiles": "[*:1]C(C)(C)O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.135582180350329, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3148, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.0278, "equivalent_wavelength_nm": 176.42, "transition_dipole_norm_D": 0.444795}, {"state": 2, "excitation_energy_eV": 7.5147, "equivalent_wavelength_nm": 164.989, "transition_dipole_norm_D": 0.560897}, {"state": 3, "excitation_energy_eV": 7.8519, "equivalent_wavelength_nm": 157.903, "transition_dipole_norm_D": 0.203889}, {"state": 4, "excitation_energy_eV": 7.8825, "equivalent_wavelength_nm": 157.29, "transition_dipole_norm_D": 0.659224}, {"state": 5, "excitation_energy_eV": 8.206, "equivalent_wavelength_nm": 151.09, "transition_dipole_norm_D": 0.625016}, {"state": 6, "excitation_energy_eV": 8.2278, "equivalent_wavelength_nm": 150.689, "transition_dipole_norm_D": 0.185299}, {"state": 7, "excitation_energy_eV": 8.5318, "equivalent_wavelength_nm": 145.32, "transition_dipole_norm_D": 0.776747}, {"state": 8, "excitation_energy_eV": 8.6475, "equivalent_wavelength_nm": 143.376, "transition_dipole_norm_D": 0.882798}, {"state": 9, "excitation_energy_eV": 8.7112, "equivalent_wavelength_nm": 142.327, "transition_dipole_norm_D": 0.049373}, {"state": 10, "excitation_energy_eV": 8.7746, "equivalent_wavelength_nm": 141.299, "transition_dipole_norm_D": 0.418355}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 572.0, "relative_intensity": 0.05340273674281151}, {"wavenumber_cm-1": 680.0, "relative_intensity": 0.027025221084172626}, {"wavenumber_cm-1": 859.0, "relative_intensity": 0.2705196784387431}, {"wavenumber_cm-1": 933.0, "relative_intensity": 0.13985712916755433}, {"wavenumber_cm-1": 1106.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1157.0, "relative_intensity": 0.4647251115330221}, {"wavenumber_cm-1": 1318.0, "relative_intensity": 0.3886146145749892}, {"wavenumber_cm-1": 1356.0, "relative_intensity": 0.11322969742776703}, {"wavenumber_cm-1": 1459.0, "relative_intensity": 0.10810120883211678}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 0.19480695215913546}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.30150771651734537}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 0.2142836690345521}, {"wavenumber_cm-1": 3662.0, "relative_intensity": 0.26021908268516813}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 680.0, "relative_intensity": 0.03773170162796476}, {"wavenumber_cm-1": 1431.0, "relative_intensity": 0.05172787697119948}, {"wavenumber_cm-1": 2285.0, "relative_intensity": 0.260569873161765}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.4386598762981785}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 0.42876037560022856}, {"wavenumber_cm-1": 3662.0, "relative_intensity": 0.3094645341525719}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.255499999999998, "integration": 6}, {"shielding_ppm": 31.9423, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 118.0622, "degeneracy": 1}, {"shielding_ppm": 155.05565, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)C(C)(C)O", "CC(C)(C)O", "CC(C)(O)C#N"]}
{"record_id": "MCB_QM9_A3_7C4091D1B273028B", "masked_smiles": "[*:1]C1(C(C)=O)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.0249263998074682, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2319, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.4675, "equivalent_wavelength_nm": 277.525, "transition_dipole_norm_D": 0.02311}, {"state": 2, "excitation_energy_eV": 6.5412, "equivalent_wavelength_nm": 189.544, "transition_dipole_norm_D": 2.413686}, {"state": 3, "excitation_energy_eV": 6.8097, "equivalent_wavelength_nm": 182.07, "transition_dipole_norm_D": 0.577787}, {"state": 4, "excitation_energy_eV": 6.8384, "equivalent_wavelength_nm": 181.306, "transition_dipole_norm_D": 0.394876}, {"state": 5, "excitation_energy_eV": 7.521, "equivalent_wavelength_nm": 164.851, "transition_dipole_norm_D": 1.09653}, {"state": 6, "excitation_energy_eV": 7.6894, "equivalent_wavelength_nm": 161.24, "transition_dipole_norm_D": 0.664291}, {"state": 7, "excitation_energy_eV": 8.0905, "equivalent_wavelength_nm": 153.247, "transition_dipole_norm_D": 0.108048}, {"state": 8, "excitation_energy_eV": 8.2137, "equivalent_wavelength_nm": 150.948, "transition_dipole_norm_D": 0.966573}, {"state": 9, "excitation_energy_eV": 8.2454, "equivalent_wavelength_nm": 150.368, "transition_dipole_norm_D": 0.350771}, {"state": 10, "excitation_energy_eV": 8.2589, "equivalent_wavelength_nm": 150.122, "transition_dipole_norm_D": 0.00146}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 533.0, "relative_intensity": 0.068028594388859}, {"wavenumber_cm-1": 819.0, "relative_intensity": 0.23327512879102683}, {"wavenumber_cm-1": 931.0, "relative_intensity": 0.2714433264265024}, {"wavenumber_cm-1": 1025.0, "relative_intensity": 0.08616623429819602}, {"wavenumber_cm-1": 1127.0, "relative_intensity": 0.5212206423347439}, {"wavenumber_cm-1": 1285.0, "relative_intensity": 0.43224497319493566}, {"wavenumber_cm-1": 1342.0, "relative_intensity": 0.3418625932040318}, {"wavenumber_cm-1": 1378.0, "relative_intensity": 0.08654218381219138}, {"wavenumber_cm-1": 1415.0, "relative_intensity": 0.211252844274348}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.175206045752296}, {"wavenumber_cm-1": 1691.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2923.0, "relative_intensity": 0.1873131260082417}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.30931273292084366}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 0.2357953101292824}, {"wavenumber_cm-1": 3117.0, "relative_intensity": 0.03550056780510205}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 630.0, "relative_intensity": 0.06898139583860817}, {"wavenumber_cm-1": 788.0, "relative_intensity": 0.052549965317345716}, {"wavenumber_cm-1": 1032.0, "relative_intensity": 0.04045834346324617}, {"wavenumber_cm-1": 1264.0, "relative_intensity": 0.06318794787803575}, {"wavenumber_cm-1": 1427.0, "relative_intensity": 0.05527923598529063}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.9620044018169185}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.5445777192915445}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 0.4492753873047224}, {"wavenumber_cm-1": 3105.0, "relative_intensity": 0.31783586250958923}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.5504, "integration": 3}, {"shielding_ppm": 30.892, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -27.6872, "degeneracy": 1}, {"shielding_ppm": 157.0006, "degeneracy": 1}, {"shielding_ppm": 157.2568, "degeneracy": 1}, {"shielding_ppm": 163.26080000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)C1(C(C)=O)CC1", "CC(=O)C1(C#N)CC1", "CC(=O)C1(C)CC1"]}
{"record_id": "MCB_QM9_A3_9683002FA47E674E", "masked_smiles": "[*:1]C#CC1(C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.1518094422849225, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2074, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.9723, "equivalent_wavelength_nm": 312.122, "transition_dipole_norm_D": 0.102165}, {"state": 2, "excitation_energy_eV": 4.8826, "equivalent_wavelength_nm": 253.931, "transition_dipole_norm_D": 0.067041}, {"state": 3, "excitation_energy_eV": 5.1832, "equivalent_wavelength_nm": 239.204, "transition_dipole_norm_D": 3.796734}, {"state": 4, "excitation_energy_eV": 6.4302, "equivalent_wavelength_nm": 192.815, "transition_dipole_norm_D": 0.086762}, {"state": 5, "excitation_energy_eV": 6.784, "equivalent_wavelength_nm": 182.76, "transition_dipole_norm_D": 1.571486}, {"state": 6, "excitation_energy_eV": 6.8108, "equivalent_wavelength_nm": 182.041, "transition_dipole_norm_D": 0.198752}, {"state": 7, "excitation_energy_eV": 7.0176, "equivalent_wavelength_nm": 176.676, "transition_dipole_norm_D": 0.541493}, {"state": 8, "excitation_energy_eV": 7.2221, "equivalent_wavelength_nm": 171.673, "transition_dipole_norm_D": 1.041459}, {"state": 9, "excitation_energy_eV": 7.261, "equivalent_wavelength_nm": 170.754, "transition_dipole_norm_D": 0.72787}, {"state": 10, "excitation_energy_eV": 7.6709, "equivalent_wavelength_nm": 161.629, "transition_dipole_norm_D": 1.221741}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 613.0, "relative_intensity": 0.050291868797557836}, {"wavenumber_cm-1": 741.0, "relative_intensity": 0.13254786141605227}, {"wavenumber_cm-1": 910.0, "relative_intensity": 0.3677181708381975}, {"wavenumber_cm-1": 1015.0, "relative_intensity": 0.030736865557921496}, {"wavenumber_cm-1": 1175.0, "relative_intensity": 0.45822897102283683}, {"wavenumber_cm-1": 1240.0, "relative_intensity": 0.04168769894217447}, {"wavenumber_cm-1": 1308.0, "relative_intensity": 0.16695281310171944}, {"wavenumber_cm-1": 1343.0, "relative_intensity": 0.1621465420657143}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.1027883295272827}, {"wavenumber_cm-1": 1668.0, "relative_intensity": 0.8821625909333881}, {"wavenumber_cm-1": 2217.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.09316373561616316}, {"wavenumber_cm-1": 2992.0, "relative_intensity": 0.1273117334492679}, {"wavenumber_cm-1": 3028.0, "relative_intensity": 0.10060203708456807}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 741.0, "relative_intensity": 0.0322032450463179}, {"wavenumber_cm-1": 910.0, "relative_intensity": 0.08930451988029281}, {"wavenumber_cm-1": 1240.0, "relative_intensity": 0.05290707407316599}, {"wavenumber_cm-1": 1308.0, "relative_intensity": 0.06546119795853693}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.05133201824431964}, {"wavenumber_cm-1": 1668.0, "relative_intensity": 0.15130872033834727}, {"wavenumber_cm-1": 2217.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2929.0, "relative_intensity": 0.3619186461470619}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.18009864382350577}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.41882787833920626}, {"wavenumber_cm-1": 3107.0, "relative_intensity": 0.10920986986290024}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.5561, "integration": 3}, {"shielding_ppm": 30.890725, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 81.5077, "degeneracy": 1}, {"shielding_ppm": 105.1302, "degeneracy": 1}, {"shielding_ppm": 162.7011, "degeneracy": 1}, {"shielding_ppm": 165.8418, "degeneracy": 2}, {"shielding_ppm": 176.2501, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC1(C#CC#N)CC1", "CC(=O)C#CC1(C)CC1"]}
{"record_id": "MCB_QM9_A3_45545E30575A679F", "masked_smiles": "[*:1]C(=O)C(C)(C)O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.2466919903905977, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1429, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 2.4303, "equivalent_wavelength_nm": 510.16, "transition_dipole_norm_D": 0.207833}, {"state": 2, "excitation_energy_eV": 3.9956, "equivalent_wavelength_nm": 310.302, "transition_dipole_norm_D": 0.153323}, {"state": 3, "excitation_energy_eV": 4.5904, "equivalent_wavelength_nm": 270.095, "transition_dipole_norm_D": 0.202581}, {"state": 4, "excitation_energy_eV": 5.5411, "equivalent_wavelength_nm": 223.754, "transition_dipole_norm_D": 0.694531}, {"state": 5, "excitation_energy_eV": 5.7456, "equivalent_wavelength_nm": 215.79, "transition_dipole_norm_D": 0.212843}, {"state": 6, "excitation_energy_eV": 6.2277, "equivalent_wavelength_nm": 199.085, "transition_dipole_norm_D": 0.216679}, {"state": 7, "excitation_energy_eV": 6.5141, "equivalent_wavelength_nm": 190.332, "transition_dipole_norm_D": 0.412601}, {"state": 8, "excitation_energy_eV": 6.7336, "equivalent_wavelength_nm": 184.128, "transition_dipole_norm_D": 0.217166}, {"state": 9, "excitation_energy_eV": 6.9919, "equivalent_wavelength_nm": 177.325, "transition_dipole_norm_D": 1.143251}, {"state": 10, "excitation_energy_eV": 7.119, "equivalent_wavelength_nm": 174.16, "transition_dipole_norm_D": 0.357359}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 651.0, "relative_intensity": 0.1710280684931926}, {"wavenumber_cm-1": 815.0, "relative_intensity": 0.033204990096317714}, {"wavenumber_cm-1": 934.0, "relative_intensity": 0.17217431805214262}, {"wavenumber_cm-1": 1074.0, "relative_intensity": 0.1040133618288432}, {"wavenumber_cm-1": 1115.0, "relative_intensity": 0.21179933354981897}, {"wavenumber_cm-1": 1164.0, "relative_intensity": 0.4100735492210618}, {"wavenumber_cm-1": 1333.0, "relative_intensity": 0.31465733236643634}, {"wavenumber_cm-1": 1449.0, "relative_intensity": 0.07558802812639573}, {"wavenumber_cm-1": 1728.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2841.0, "relative_intensity": 0.5045989165538873}, {"wavenumber_cm-1": 2932.0, "relative_intensity": 0.07972346020584657}, {"wavenumber_cm-1": 2949.0, "relative_intensity": 0.07759671279929548}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.16954875724408205}, {"wavenumber_cm-1": 3628.0, "relative_intensity": 0.34834683517833753}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 624.0, "relative_intensity": 0.055263810782215025}, {"wavenumber_cm-1": 815.0, "relative_intensity": 0.04875093464818166}, {"wavenumber_cm-1": 960.0, "relative_intensity": 0.0334797241489005}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.07254418771978206}, {"wavenumber_cm-1": 1719.0, "relative_intensity": 0.1150159107740018}, {"wavenumber_cm-1": 2841.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2932.0, "relative_intensity": 0.6310593403811605}, {"wavenumber_cm-1": 2950.0, "relative_intensity": 0.8985493154361317}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.5591423551965831}, {"wavenumber_cm-1": 3017.0, "relative_intensity": 0.472145613854999}, {"wavenumber_cm-1": 3028.0, "relative_intensity": 0.3530800219033782}, {"wavenumber_cm-1": 3628.0, "relative_intensity": 0.251297247260338}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.0236, "integration": 1}, {"shielding_ppm": 30.43348333333333, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -18.1329, "degeneracy": 1}, {"shielding_ppm": 106.6547, "degeneracy": 1}, {"shielding_ppm": 161.229, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)(O)C(=O)C(N)=O", "CC(C)(O)C(=O)C#N", "CC(C)(O)C(N)=O", "CC(C)(O)C(=O)C=O"]}
{"record_id": "MCB_QM9_A3_407DADE8EF2DD3A2", "masked_smiles": "[*:1]C(=O)C1(C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.7571249483763356, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.283, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.878, "equivalent_wavelength_nm": 210.929, "transition_dipole_norm_D": 0.143818}, {"state": 2, "excitation_energy_eV": 7.1792, "equivalent_wavelength_nm": 172.699, "transition_dipole_norm_D": 2.72673}, {"state": 3, "excitation_energy_eV": 7.4997, "equivalent_wavelength_nm": 165.319, "transition_dipole_norm_D": 0.383315}, {"state": 4, "excitation_energy_eV": 7.7032, "equivalent_wavelength_nm": 160.952, "transition_dipole_norm_D": 0.485741}, {"state": 5, "excitation_energy_eV": 8.0123, "equivalent_wavelength_nm": 154.742, "transition_dipole_norm_D": 1.604411}, {"state": 6, "excitation_energy_eV": 8.0415, "equivalent_wavelength_nm": 154.18, "transition_dipole_norm_D": 0.863425}, {"state": 7, "excitation_energy_eV": 8.2752, "equivalent_wavelength_nm": 149.826, "transition_dipole_norm_D": 1.230349}, {"state": 8, "excitation_energy_eV": 8.3353, "equivalent_wavelength_nm": 148.746, "transition_dipole_norm_D": 0.102119}, {"state": 9, "excitation_energy_eV": 8.4137, "equivalent_wavelength_nm": 147.36, "transition_dipole_norm_D": 0.120488}, {"state": 10, "excitation_energy_eV": 8.5211, "equivalent_wavelength_nm": 145.503, "transition_dipole_norm_D": 0.48447}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 546.0, "relative_intensity": 0.023421584368689456}, {"wavenumber_cm-1": 739.0, "relative_intensity": 0.05851831859709208}, {"wavenumber_cm-1": 853.0, "relative_intensity": 0.09057433290118026}, {"wavenumber_cm-1": 930.0, "relative_intensity": 0.03759067503473063}, {"wavenumber_cm-1": 1147.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1173.0, "relative_intensity": 0.5599028683319576}, {"wavenumber_cm-1": 1298.0, "relative_intensity": 0.5237106870483494}, {"wavenumber_cm-1": 1379.0, "relative_intensity": 0.04358309860423682}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.12758059416718795}, {"wavenumber_cm-1": 1707.0, "relative_intensity": 0.7405844603680307}, {"wavenumber_cm-1": 2947.0, "relative_intensity": 0.1415773481968914}, {"wavenumber_cm-1": 2995.0, "relative_intensity": 0.16751081148842517}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.1377168186346488}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 758.0, "relative_intensity": 0.05076467038612087}, {"wavenumber_cm-1": 817.0, "relative_intensity": 0.045663416433698964}, {"wavenumber_cm-1": 974.0, "relative_intensity": 0.04078091250280554}, {"wavenumber_cm-1": 1037.0, "relative_intensity": 0.037260680398548254}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.0725172311833333}, {"wavenumber_cm-1": 1298.0, "relative_intensity": 0.048947285906926125}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.09871573688046596}, {"wavenumber_cm-1": 1707.0, "relative_intensity": 0.03762885529721554}, {"wavenumber_cm-1": 2933.0, "relative_intensity": 0.6590791010754046}, {"wavenumber_cm-1": 2947.0, "relative_intensity": 0.629603403169956}, {"wavenumber_cm-1": 2994.0, "relative_intensity": 0.55037275781437}, {"wavenumber_cm-1": 3027.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3047.0, "relative_intensity": 0.360715348172022}, {"wavenumber_cm-1": 3108.0, "relative_intensity": 0.3205682909327476}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.559233333333335, "integration": 3}, {"shielding_ppm": 30.915275, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 5.0117, "degeneracy": 1}, {"shielding_ppm": 164.1067, "degeneracy": 1}, {"shielding_ppm": 166.55270000000002, "degeneracy": 2}, {"shielding_ppm": 167.183, "degeneracy": 1}]}}, "candidate_completed_smiles": ["COC(=O)C1(C)CC1", "CC1(C(=O)C(N)=O)CC1", "CC1(C(=O)C#N)CC1", "CC1(C(N)=O)CC1"]}
{"record_id": "MCB_QM9_A3_79CD04C3DFC1C559", "masked_smiles": "[*:1]C(=O)NC1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.304685301451883, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3065, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.751, "equivalent_wavelength_nm": 183.653, "transition_dipole_norm_D": 0.547947}, {"state": 2, "excitation_energy_eV": 7.0241, "equivalent_wavelength_nm": 176.513, "transition_dipole_norm_D": 0.052977}, {"state": 3, "excitation_energy_eV": 7.2734, "equivalent_wavelength_nm": 170.463, "transition_dipole_norm_D": 0.506364}, {"state": 4, "excitation_energy_eV": 7.4313, "equivalent_wavelength_nm": 166.841, "transition_dipole_norm_D": 0.138683}, {"state": 5, "excitation_energy_eV": 7.4684, "equivalent_wavelength_nm": 166.012, "transition_dipole_norm_D": 3.49838}, {"state": 6, "excitation_energy_eV": 7.7152, "equivalent_wavelength_nm": 160.701, "transition_dipole_norm_D": 1.820186}, {"state": 7, "excitation_energy_eV": 7.9282, "equivalent_wavelength_nm": 156.384, "transition_dipole_norm_D": 0.116928}, {"state": 8, "excitation_energy_eV": 8.1257, "equivalent_wavelength_nm": 152.583, "transition_dipole_norm_D": 0.253902}, {"state": 9, "excitation_energy_eV": 8.2174, "equivalent_wavelength_nm": 150.88, "transition_dipole_norm_D": 0.407342}, {"state": 10, "excitation_energy_eV": 8.2265, "equivalent_wavelength_nm": 150.713, "transition_dipole_norm_D": 0.711471}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 743.0, "relative_intensity": 0.034173220247355564}, {"wavenumber_cm-1": 917.0, "relative_intensity": 0.050199729420416526}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 0.2939412464924189}, {"wavenumber_cm-1": 1170.0, "relative_intensity": 0.3918263915742469}, {"wavenumber_cm-1": 1186.0, "relative_intensity": 0.34334681776423126}, {"wavenumber_cm-1": 1214.0, "relative_intensity": 0.4646000615823424}, {"wavenumber_cm-1": 1235.0, "relative_intensity": 0.24301465923802135}, {"wavenumber_cm-1": 1337.0, "relative_intensity": 0.12038192735598904}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.11871531870745299}, {"wavenumber_cm-1": 1498.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1721.0, "relative_intensity": 0.8921271215419764}, {"wavenumber_cm-1": 2941.0, "relative_intensity": 0.21994098340040688}, {"wavenumber_cm-1": 3012.0, "relative_intensity": 0.17753780653569606}, {"wavenumber_cm-1": 3493.0, "relative_intensity": 0.06551450979323149}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 884.0, "relative_intensity": 0.037122944806805336}, {"wavenumber_cm-1": 944.0, "relative_intensity": 0.0502567336601784}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 0.05011332974089086}, {"wavenumber_cm-1": 1105.0, "relative_intensity": 0.04385834843785361}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.06802371510959383}, {"wavenumber_cm-1": 2942.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 0.5393079356735858}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.3898111047121194}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.41447828775737733}, {"wavenumber_cm-1": 3042.0, "relative_intensity": 0.2496472043749824}, {"wavenumber_cm-1": 3493.0, "relative_intensity": 0.17731684602044598}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.2162, "integration": 1}, {"shielding_ppm": 27.7433, "integration": 1}, {"shielding_ppm": 29.780425, "integration": 4}, {"shielding_ppm": 30.2786, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 28.2095, "degeneracy": 1}, {"shielding_ppm": 139.5695, "degeneracy": 1}, {"shielding_ppm": 151.87804999999997, "degeneracy": 2}, {"shielding_ppm": 171.2264, "degeneracy": 1}]}}, "candidate_completed_smiles": ["COC(=O)NC1CCC1", "NC(=O)NC1CCC1"]}
{"record_id": "MCB_QM9_A3_9BF5F7BCD985EC74", "masked_smiles": "[*:1]c1cncnc1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.4303920422049368, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2074, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.1812, "equivalent_wavelength_nm": 296.528, "transition_dipole_norm_D": 0.56043}, {"state": 2, "excitation_energy_eV": 4.9036, "equivalent_wavelength_nm": 252.843, "transition_dipole_norm_D": 0.021668}, {"state": 3, "excitation_energy_eV": 5.0105, "equivalent_wavelength_nm": 247.449, "transition_dipole_norm_D": 1.891219}, {"state": 4, "excitation_energy_eV": 5.8425, "equivalent_wavelength_nm": 212.211, "transition_dipole_norm_D": 0.007284}, {"state": 5, "excitation_energy_eV": 5.9859, "equivalent_wavelength_nm": 207.127, "transition_dipole_norm_D": 2.970247}, {"state": 6, "excitation_energy_eV": 6.5281, "equivalent_wavelength_nm": 189.924, "transition_dipole_norm_D": 0.406689}, {"state": 7, "excitation_energy_eV": 6.9511, "equivalent_wavelength_nm": 178.366, "transition_dipole_norm_D": 0.917201}, {"state": 8, "excitation_energy_eV": 7.1038, "equivalent_wavelength_nm": 174.532, "transition_dipole_norm_D": 0.128232}, {"state": 9, "excitation_energy_eV": 7.3061, "equivalent_wavelength_nm": 169.7, "transition_dipole_norm_D": 1.889591}, {"state": 10, "excitation_energy_eV": 7.3974, "equivalent_wavelength_nm": 167.605, "transition_dipole_norm_D": 0.246317}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 568.0, "relative_intensity": 0.0642383612167801}, {"wavenumber_cm-1": 610.0, "relative_intensity": 0.05734381089299243}, {"wavenumber_cm-1": 712.0, "relative_intensity": 0.0943215654242892}, {"wavenumber_cm-1": 850.0, "relative_intensity": 0.08838595503140617}, {"wavenumber_cm-1": 1016.0, "relative_intensity": 0.18572090158222207}, {"wavenumber_cm-1": 1107.0, "relative_intensity": 0.05340595805429115}, {"wavenumber_cm-1": 1175.0, "relative_intensity": 0.14349482069333197}, {"wavenumber_cm-1": 1257.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1401.0, "relative_intensity": 0.6595930696584839}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.24241625821870993}, {"wavenumber_cm-1": 1533.0, "relative_intensity": 0.2309679049470651}, {"wavenumber_cm-1": 1557.0, "relative_intensity": 0.11621976005067952}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 0.17440455275994396}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.14201374903292263}, {"wavenumber_cm-1": 3068.0, "relative_intensity": 0.1270726503167541}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 801.0, "relative_intensity": 0.08519680928083467}, {"wavenumber_cm-1": 1016.0, "relative_intensity": 0.04943075455353114}, {"wavenumber_cm-1": 1107.0, "relative_intensity": 0.12470208235229108}, {"wavenumber_cm-1": 1257.0, "relative_intensity": 0.055732443181609116}, {"wavenumber_cm-1": 1442.0, "relative_intensity": 0.10166393089295626}, {"wavenumber_cm-1": 1557.0, "relative_intensity": 0.12373909130600698}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 0.7256023068519842}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.27798293501378385}, {"wavenumber_cm-1": 3040.0, "relative_intensity": 0.6486247856242989}, {"wavenumber_cm-1": 3054.0, "relative_intensity": 0.671924284976554}, {"wavenumber_cm-1": 3075.0, "relative_intensity": 1.0}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.5992, "integration": 1}, {"shielding_ppm": 23.1455, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 28.3936, "degeneracy": 1}, {"shielding_ppm": 29.0813, "degeneracy": 1}, {"shielding_ppm": 40.06275, "degeneracy": 2}]}}, "candidate_completed_smiles": ["Nc1cncnc1", "O=[N+]([O-])c1cncnc1", "COc1cncnc1", "Cc1cncnc1"]}
{"record_id": "MCB_QM9_A3_4A12D3737AA3A4CA", "masked_smiles": "[*:1]N1CC(C)(O)C1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.601320495223239, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2667, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.4385, "equivalent_wavelength_nm": 227.975, "transition_dipole_norm_D": 0.353696}, {"state": 2, "excitation_energy_eV": 6.3024, "equivalent_wavelength_nm": 196.725, "transition_dipole_norm_D": 0.457548}, {"state": 3, "excitation_energy_eV": 6.5586, "equivalent_wavelength_nm": 189.041, "transition_dipole_norm_D": 1.078163}, {"state": 4, "excitation_energy_eV": 6.6717, "equivalent_wavelength_nm": 185.836, "transition_dipole_norm_D": 2.590045}, {"state": 5, "excitation_energy_eV": 7.0982, "equivalent_wavelength_nm": 174.67, "transition_dipole_norm_D": 0.304065}, {"state": 6, "excitation_energy_eV": 7.1021, "equivalent_wavelength_nm": 174.574, "transition_dipole_norm_D": 0.781363}, {"state": 7, "excitation_energy_eV": 7.432, "equivalent_wavelength_nm": 166.825, "transition_dipole_norm_D": 0.218827}, {"state": 8, "excitation_energy_eV": 7.6233, "equivalent_wavelength_nm": 162.638, "transition_dipole_norm_D": 1.30372}, {"state": 9, "excitation_energy_eV": 7.6842, "equivalent_wavelength_nm": 161.35, "transition_dipole_norm_D": 1.188873}, {"state": 10, "excitation_energy_eV": 7.7817, "equivalent_wavelength_nm": 159.328, "transition_dipole_norm_D": 0.343163}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 773.0, "relative_intensity": 0.02936782803153297}, {"wavenumber_cm-1": 936.0, "relative_intensity": 0.04867313422085695}, {"wavenumber_cm-1": 1077.0, "relative_intensity": 0.09726190750372306}, {"wavenumber_cm-1": 1112.0, "relative_intensity": 0.08795157076257118}, {"wavenumber_cm-1": 1256.0, "relative_intensity": 0.1378692748401056}, {"wavenumber_cm-1": 1330.0, "relative_intensity": 0.14528197148261845}, {"wavenumber_cm-1": 1354.0, "relative_intensity": 0.20147529204647383}, {"wavenumber_cm-1": 1392.0, "relative_intensity": 0.23458355453715016}, {"wavenumber_cm-1": 1466.0, "relative_intensity": 0.05979344102104035}, {"wavenumber_cm-1": 1691.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2823.0, "relative_intensity": 0.17737907258323465}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.14624062870561555}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.08408734205778925}, {"wavenumber_cm-1": 3663.0, "relative_intensity": 0.04714970771371287}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 874.0, "relative_intensity": 0.05133699655319071}, {"wavenumber_cm-1": 925.0, "relative_intensity": 0.06372897863052625}, {"wavenumber_cm-1": 1392.0, "relative_intensity": 0.03615029775629728}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.06418231393522536}, {"wavenumber_cm-1": 1466.0, "relative_intensity": 0.06351666481989311}, {"wavenumber_cm-1": 1691.0, "relative_intensity": 0.08459106436419819}, {"wavenumber_cm-1": 2823.0, "relative_intensity": 0.6576831881900295}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2947.0, "relative_intensity": 0.9104429565679499}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.6673946981138545}, {"wavenumber_cm-1": 2996.0, "relative_intensity": 0.5277349476702147}, {"wavenumber_cm-1": 3663.0, "relative_intensity": 0.5806882317283393}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.873275, "integration": 4}, {"shielding_ppm": 30.352933333333336, "integration": 3}, {"shielding_ppm": 31.3586, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 114.5543, "degeneracy": 1}, {"shielding_ppm": 125.8331, "degeneracy": 2}, {"shielding_ppm": 159.252, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC1(O)CN(C(N)=O)C1", "CC1(O)CN(C=O)C1"]}
{"record_id": "MCB_QM9_A3_5C0A2E92C47860A1", "masked_smiles": "[*:1]CC1(CC)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.9189306723803083, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2681, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5215, "equivalent_wavelength_nm": 224.548, "transition_dipole_norm_D": 0.194875}, {"state": 2, "excitation_energy_eV": 6.6768, "equivalent_wavelength_nm": 185.694, "transition_dipole_norm_D": 1.065942}, {"state": 3, "excitation_energy_eV": 7.0972, "equivalent_wavelength_nm": 174.695, "transition_dipole_norm_D": 0.660552}, {"state": 4, "excitation_energy_eV": 7.1567, "equivalent_wavelength_nm": 173.242, "transition_dipole_norm_D": 0.427589}, {"state": 5, "excitation_energy_eV": 7.2935, "equivalent_wavelength_nm": 169.993, "transition_dipole_norm_D": 0.373865}, {"state": 6, "excitation_energy_eV": 7.4487, "equivalent_wavelength_nm": 166.451, "transition_dipole_norm_D": 1.455731}, {"state": 7, "excitation_energy_eV": 7.6228, "equivalent_wavelength_nm": 162.649, "transition_dipole_norm_D": 0.844315}, {"state": 8, "excitation_energy_eV": 7.6419, "equivalent_wavelength_nm": 162.243, "transition_dipole_norm_D": 0.541634}, {"state": 9, "excitation_energy_eV": 7.7588, "equivalent_wavelength_nm": 159.798, "transition_dipole_norm_D": 0.148326}, {"state": 10, "excitation_energy_eV": 7.7851, "equivalent_wavelength_nm": 159.258, "transition_dipole_norm_D": 0.229943}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 562.0, "relative_intensity": 0.026187172443254483}, {"wavenumber_cm-1": 643.0, "relative_intensity": 0.03106071276105356}, {"wavenumber_cm-1": 852.0, "relative_intensity": 0.027770721049423595}, {"wavenumber_cm-1": 1011.0, "relative_intensity": 0.03984630491357826}, {"wavenumber_cm-1": 1269.0, "relative_intensity": 0.13618234665953569}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.2122261751162339}, {"wavenumber_cm-1": 1454.0, "relative_intensity": 0.04915961956360377}, {"wavenumber_cm-1": 1559.0, "relative_intensity": 0.3181906139047452}, {"wavenumber_cm-1": 1697.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.12262828163034606}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.16812909583029637}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.05322506831660955}, {"wavenumber_cm-1": 3457.0, "relative_intensity": 0.06251040975652562}, {"wavenumber_cm-1": 3585.0, "relative_intensity": 0.16340050396697722}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 852.0, "relative_intensity": 0.050659551575015484}, {"wavenumber_cm-1": 955.0, "relative_intensity": 0.036535072119636566}, {"wavenumber_cm-1": 1084.0, "relative_intensity": 0.03389847700904424}, {"wavenumber_cm-1": 1160.0, "relative_intensity": 0.0625131574496949}, {"wavenumber_cm-1": 1426.0, "relative_intensity": 0.059503499746130416}, {"wavenumber_cm-1": 1697.0, "relative_intensity": 0.032215996258013295}, {"wavenumber_cm-1": 2914.0, "relative_intensity": 0.5805177501104207}, {"wavenumber_cm-1": 2929.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.5030636234001638}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.664223374475517}, {"wavenumber_cm-1": 3016.0, "relative_intensity": 0.8189385218484329}, {"wavenumber_cm-1": 3080.0, "relative_intensity": 0.3658663813058136}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.2766769325704812}, {"wavenumber_cm-1": 3457.0, "relative_intensity": 0.6840432032450188}, {"wavenumber_cm-1": 3585.0, "relative_intensity": 0.17386024148870613}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.6667, "integration": 2}, {"shielding_ppm": 30.5274, "integration": 2}, {"shielding_ppm": 30.7319, "integration": 3}, {"shielding_ppm": 31.491300000000003, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 141.6261, "degeneracy": 1}, {"shielding_ppm": 154.2907, "degeneracy": 1}, {"shielding_ppm": 162.6141, "degeneracy": 1}, {"shielding_ppm": 173.10685, "degeneracy": 2}, {"shielding_ppm": 175.2042, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCC1(CC(N)=O)CC1", "CCC1(CC=O)CC1", "CCC1(CO)CC1"]}
{"record_id": "MCB_QM9_A3_52491A01317B6F72", "masked_smiles": "[*:1]C1(C)COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.9271033644031643, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2716, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6016, "equivalent_wavelength_nm": 221.337, "transition_dipole_norm_D": 0.260615}, {"state": 2, "excitation_energy_eV": 6.2836, "equivalent_wavelength_nm": 197.314, "transition_dipole_norm_D": 0.306313}, {"state": 3, "excitation_energy_eV": 6.5321, "equivalent_wavelength_nm": 189.808, "transition_dipole_norm_D": 0.37785}, {"state": 4, "excitation_energy_eV": 6.5539, "equivalent_wavelength_nm": 189.176, "transition_dipole_norm_D": 0.75071}, {"state": 5, "excitation_energy_eV": 6.9287, "equivalent_wavelength_nm": 178.943, "transition_dipole_norm_D": 0.539655}, {"state": 6, "excitation_energy_eV": 7.0765, "equivalent_wavelength_nm": 175.206, "transition_dipole_norm_D": 0.588787}, {"state": 7, "excitation_energy_eV": 7.43, "equivalent_wavelength_nm": 166.87, "transition_dipole_norm_D": 0.745112}, {"state": 8, "excitation_energy_eV": 7.5283, "equivalent_wavelength_nm": 164.691, "transition_dipole_norm_D": 1.345583}, {"state": 9, "excitation_energy_eV": 7.6553, "equivalent_wavelength_nm": 161.959, "transition_dipole_norm_D": 0.484655}, {"state": 10, "excitation_energy_eV": 7.8491, "equivalent_wavelength_nm": 157.96, "transition_dipole_norm_D": 1.328658}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 545.0, "relative_intensity": 0.03958367704710924}, {"wavenumber_cm-1": 635.0, "relative_intensity": 0.030799081605601446}, {"wavenumber_cm-1": 813.0, "relative_intensity": 0.04296677608007038}, {"wavenumber_cm-1": 914.0, "relative_intensity": 0.07859915390259252}, {"wavenumber_cm-1": 986.0, "relative_intensity": 0.1748289731281737}, {"wavenumber_cm-1": 1162.0, "relative_intensity": 0.08639946386232446}, {"wavenumber_cm-1": 1196.0, "relative_intensity": 0.08402923046595037}, {"wavenumber_cm-1": 1314.0, "relative_intensity": 0.31039669615372456}, {"wavenumber_cm-1": 1449.0, "relative_intensity": 0.0434886056741431}, {"wavenumber_cm-1": 1568.0, "relative_intensity": 0.34131344543384873}, {"wavenumber_cm-1": 1694.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 0.23982274369108195}, {"wavenumber_cm-1": 2945.0, "relative_intensity": 0.21628986244404952}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.16376160138646562}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.12156375971298132}, {"wavenumber_cm-1": 3587.0, "relative_intensity": 0.11544187467945616}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 850.0, "relative_intensity": 0.031958037157741384}, {"wavenumber_cm-1": 1488.0, "relative_intensity": 0.05941644182162201}, {"wavenumber_cm-1": 1694.0, "relative_intensity": 0.03408065556725273}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 0.4709868734074565}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.6685242202543252}, {"wavenumber_cm-1": 2942.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2994.0, "relative_intensity": 0.6154091017007987}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.64526623035899}, {"wavenumber_cm-1": 3587.0, "relative_intensity": 0.2290577853063691}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.070725, "integration": 4}, {"shielding_ppm": 30.259133333333335, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 105.80345, "degeneracy": 2}, {"shielding_ppm": 138.9698, "degeneracy": 1}, {"shielding_ppm": 161.5102, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC1(C)COC1", "CC1(O)COC1", "CC1(C(N)=O)COC1", "CC1(C=O)COC1"]}
{"record_id": "MCB_QM9_A3_55E46FB6790CFFDB", "masked_smiles": "[*:1]C1(CO)COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.241398528768685, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2676, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5798, "equivalent_wavelength_nm": 222.202, "transition_dipole_norm_D": 0.211498}, {"state": 2, "excitation_energy_eV": 6.301, "equivalent_wavelength_nm": 196.769, "transition_dipole_norm_D": 0.219048}, {"state": 3, "excitation_energy_eV": 6.3635, "equivalent_wavelength_nm": 194.836, "transition_dipole_norm_D": 0.239511}, {"state": 4, "excitation_energy_eV": 6.5442, "equivalent_wavelength_nm": 189.457, "transition_dipole_norm_D": 0.300741}, {"state": 5, "excitation_energy_eV": 6.846, "equivalent_wavelength_nm": 181.105, "transition_dipole_norm_D": 0.291152}, {"state": 6, "excitation_energy_eV": 6.9661, "equivalent_wavelength_nm": 177.982, "transition_dipole_norm_D": 0.131172}, {"state": 7, "excitation_energy_eV": 7.2123, "equivalent_wavelength_nm": 171.907, "transition_dipole_norm_D": 0.254219}, {"state": 8, "excitation_energy_eV": 7.2799, "equivalent_wavelength_nm": 170.31, "transition_dipole_norm_D": 1.303817}, {"state": 9, "excitation_energy_eV": 7.3835, "equivalent_wavelength_nm": 167.921, "transition_dipole_norm_D": 1.114031}, {"state": 10, "excitation_energy_eV": 7.5333, "equivalent_wavelength_nm": 164.582, "transition_dipole_norm_D": 0.952773}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 574.0, "relative_intensity": 0.054069321539785324}, {"wavenumber_cm-1": 646.0, "relative_intensity": 0.056832232264773415}, {"wavenumber_cm-1": 803.0, "relative_intensity": 0.035364300176412}, {"wavenumber_cm-1": 892.0, "relative_intensity": 0.08429050440101493}, {"wavenumber_cm-1": 996.0, "relative_intensity": 0.2753701368962227}, {"wavenumber_cm-1": 1134.0, "relative_intensity": 0.036969098224393135}, {"wavenumber_cm-1": 1183.0, "relative_intensity": 0.1275659006865775}, {"wavenumber_cm-1": 1252.0, "relative_intensity": 0.1391999362692301}, {"wavenumber_cm-1": 1335.0, "relative_intensity": 0.20400159020566447}, {"wavenumber_cm-1": 1401.0, "relative_intensity": 0.033208241329635714}, {"wavenumber_cm-1": 1569.0, "relative_intensity": 0.4096379947359479}, {"wavenumber_cm-1": 1687.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2896.0, "relative_intensity": 0.11600070262405682}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.33027987656554997}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.09072331679214794}, {"wavenumber_cm-1": 3415.0, "relative_intensity": 0.23291759191925715}, {"wavenumber_cm-1": 3557.0, "relative_intensity": 0.2771106422559299}, {"wavenumber_cm-1": 3694.0, "relative_intensity": 0.1410683549767902}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 954.0, "relative_intensity": 0.03569525157917922}, {"wavenumber_cm-1": 1252.0, "relative_intensity": 0.03219261276727848}, {"wavenumber_cm-1": 1484.0, "relative_intensity": 0.05386867323632793}, {"wavenumber_cm-1": 2896.0, "relative_intensity": 0.39521152401185544}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.29996126408200635}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.2481452637285411}, {"wavenumber_cm-1": 3415.0, "relative_intensity": 0.4991469844156178}, {"wavenumber_cm-1": 3557.0, "relative_intensity": 0.2570652215877539}, {"wavenumber_cm-1": 3694.0, "relative_intensity": 0.5194808116737082}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.0804, "integration": 4}, {"shielding_ppm": 27.3596, "integration": 2}, {"shielding_ppm": 31.3144, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 110.68065, "degeneracy": 2}, {"shielding_ppm": 118.3509, "degeneracy": 1}, {"shielding_ppm": 135.6175, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC1(CO)COC1", "NC(=O)C1(CO)COC1", "OCC1(O)COC1", "O=CC1(CO)COC1"]}
{"record_id": "MCB_QM9_A3_10C5E7E398F5B90E", "masked_smiles": "[*:1]CCC(C)(C)O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.5101739803242888, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3252, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.801, "equivalent_wavelength_nm": 182.303, "transition_dipole_norm_D": 0.698557}, {"state": 2, "excitation_energy_eV": 7.9548, "equivalent_wavelength_nm": 155.861, "transition_dipole_norm_D": 0.578602}, {"state": 3, "excitation_energy_eV": 8.1342, "equivalent_wavelength_nm": 152.423, "transition_dipole_norm_D": 0.615398}, {"state": 4, "excitation_energy_eV": 8.1598, "equivalent_wavelength_nm": 151.945, "transition_dipole_norm_D": 0.908513}, {"state": 5, "excitation_energy_eV": 8.4803, "equivalent_wavelength_nm": 146.203, "transition_dipole_norm_D": 0.47809}, {"state": 6, "excitation_energy_eV": 8.5088, "equivalent_wavelength_nm": 145.713, "transition_dipole_norm_D": 0.656865}, {"state": 7, "excitation_energy_eV": 8.5577, "equivalent_wavelength_nm": 144.88, "transition_dipole_norm_D": 0.489653}, {"state": 8, "excitation_energy_eV": 8.6518, "equivalent_wavelength_nm": 143.305, "transition_dipole_norm_D": 0.124931}, {"state": 9, "excitation_energy_eV": 9.0685, "equivalent_wavelength_nm": 136.72, "transition_dipole_norm_D": 0.321327}, {"state": 10, "excitation_energy_eV": 9.131, "equivalent_wavelength_nm": 135.784, "transition_dipole_norm_D": 1.649113}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 524.0, "relative_intensity": 0.047225035461988536}, {"wavenumber_cm-1": 738.0, "relative_intensity": 0.03244311114538413}, {"wavenumber_cm-1": 854.0, "relative_intensity": 0.0766379987590981}, {"wavenumber_cm-1": 901.0, "relative_intensity": 0.1725401773178474}, {"wavenumber_cm-1": 929.0, "relative_intensity": 0.0974235457359634}, {"wavenumber_cm-1": 1042.0, "relative_intensity": 0.09504055485787877}, {"wavenumber_cm-1": 1113.0, "relative_intensity": 0.19986144041714535}, {"wavenumber_cm-1": 1170.0, "relative_intensity": 0.25333096602372784}, {"wavenumber_cm-1": 1191.0, "relative_intensity": 0.17082262168098367}, {"wavenumber_cm-1": 1227.0, "relative_intensity": 0.17620479915056964}, {"wavenumber_cm-1": 1274.0, "relative_intensity": 0.08407751621171475}, {"wavenumber_cm-1": 1326.0, "relative_intensity": 0.10744762008747942}, {"wavenumber_cm-1": 1357.0, "relative_intensity": 0.17061354015329355}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.1265359962127401}, {"wavenumber_cm-1": 2886.0, "relative_intensity": 0.1990702579145463}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.5139159778918988}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.4983837449374637}, {"wavenumber_cm-1": 3660.0, "relative_intensity": 0.07679150725361053}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1449.0, "relative_intensity": 0.08456143712091621}, {"wavenumber_cm-1": 2886.0, "relative_intensity": 0.2251750655835446}, {"wavenumber_cm-1": 2916.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.7226040625547744}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 0.31133410137205014}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.48991764649718206}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.43510957489897284}, {"wavenumber_cm-1": 3660.0, "relative_intensity": 0.24231941526174872}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.209650000000003, "integration": 2}, {"shielding_ppm": 30.502, "integration": 2}, {"shielding_ppm": 30.681066666666666, "integration": 6}, {"shielding_ppm": 32.506, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 113.4971, "degeneracy": 1}, {"shielding_ppm": 137.3718, "degeneracy": 1}, {"shielding_ppm": 157.623, "degeneracy": 2}, {"shielding_ppm": 167.0805, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(C)(O)CCC=O", "CCCC(C)(C)O", "CC(C)(O)CCC(N)=O", "CC(C)(O)CCO"]}
{"record_id": "MCB_QM9_A3_C386BB77321A4F80", "masked_smiles": "[*:1]C(C)(CC)CC", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.041762131062757, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3534, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.7656, "equivalent_wavelength_nm": 159.658, "transition_dipole_norm_D": 0.023763}, {"state": 2, "excitation_energy_eV": 8.003, "equivalent_wavelength_nm": 154.922, "transition_dipole_norm_D": 0.551526}, {"state": 3, "excitation_energy_eV": 8.0091, "equivalent_wavelength_nm": 154.804, "transition_dipole_norm_D": 0.310508}, {"state": 4, "excitation_energy_eV": 8.4325, "equivalent_wavelength_nm": 147.031, "transition_dipole_norm_D": 0.21469}, {"state": 5, "excitation_energy_eV": 8.493, "equivalent_wavelength_nm": 145.984, "transition_dipole_norm_D": 0.900492}, {"state": 6, "excitation_energy_eV": 9.091, "equivalent_wavelength_nm": 136.381, "transition_dipole_norm_D": 0.345771}, {"state": 7, "excitation_energy_eV": 9.1069, "equivalent_wavelength_nm": 136.143, "transition_dipole_norm_D": 0.966563}, {"state": 8, "excitation_energy_eV": 9.1401, "equivalent_wavelength_nm": 135.649, "transition_dipole_norm_D": 0.945904}, {"state": 9, "excitation_energy_eV": 9.1723, "equivalent_wavelength_nm": 135.172, "transition_dipole_norm_D": 0.35626}, {"state": 10, "excitation_energy_eV": 9.184, "equivalent_wavelength_nm": 135.0, "transition_dipole_norm_D": 0.411406}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 764.0, "relative_intensity": 0.055144045646568836}, {"wavenumber_cm-1": 972.0, "relative_intensity": 0.07078801339541946}, {"wavenumber_cm-1": 1137.0, "relative_intensity": 0.0583031744508825}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.03955865587091239}, {"wavenumber_cm-1": 1373.0, "relative_intensity": 0.1462239835310287}, {"wavenumber_cm-1": 1459.0, "relative_intensity": 0.27236091152643005}, {"wavenumber_cm-1": 2262.0, "relative_intensity": 0.10662898771680641}, {"wavenumber_cm-1": 2932.0, "relative_intensity": 0.7247609349219127}, {"wavenumber_cm-1": 2960.0, "relative_intensity": 0.29972039013821283}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1442.0, "relative_intensity": 0.08989355360758795}, {"wavenumber_cm-1": 2262.0, "relative_intensity": 0.20172756074356066}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2960.0, "relative_intensity": 0.4867084760890054}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.5084967016712523}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.24899374490861506}, {"wavenumber_cm-1": 3020.0, "relative_intensity": 0.1903171761956151}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.330325000000002, "integration": 4}, {"shielding_ppm": 30.6555, "integration": 6}, {"shielding_ppm": 30.664866666666665, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 145.9314, "degeneracy": 1}, {"shielding_ppm": 148.61849999999998, "degeneracy": 2}, {"shielding_ppm": 166.1279, "degeneracy": 1}, {"shielding_ppm": 176.37279999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CCC(C)(C=O)CC", "CCC(C)(C#N)CC", "CCC(C)(CC)C(N)=O", "CCC(C)(O)CC"]}
{"record_id": "MCB_QM9_A3_9C74B641B7F823FB", "masked_smiles": "[*:1]OCC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.6489855221611216, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3232, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.96, "equivalent_wavelength_nm": 178.138, "transition_dipole_norm_D": 0.048223}, {"state": 2, "excitation_energy_eV": 7.2236, "equivalent_wavelength_nm": 171.638, "transition_dipole_norm_D": 0.580309}, {"state": 3, "excitation_energy_eV": 7.4749, "equivalent_wavelength_nm": 165.867, "transition_dipole_norm_D": 1.046451}, {"state": 4, "excitation_energy_eV": 7.9065, "equivalent_wavelength_nm": 156.813, "transition_dipole_norm_D": 0.32697}, {"state": 5, "excitation_energy_eV": 7.9641, "equivalent_wavelength_nm": 155.679, "transition_dipole_norm_D": 0.422304}, {"state": 6, "excitation_energy_eV": 8.056, "equivalent_wavelength_nm": 153.903, "transition_dipole_norm_D": 0.265001}, {"state": 7, "excitation_energy_eV": 8.3357, "equivalent_wavelength_nm": 148.739, "transition_dipole_norm_D": 1.405895}, {"state": 8, "excitation_energy_eV": 8.3994, "equivalent_wavelength_nm": 147.611, "transition_dipole_norm_D": 2.575177}, {"state": 9, "excitation_energy_eV": 8.5017, "equivalent_wavelength_nm": 145.835, "transition_dipole_norm_D": 0.474182}, {"state": 10, "excitation_energy_eV": 8.6141, "equivalent_wavelength_nm": 143.932, "transition_dipole_norm_D": 1.041339}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 749.0, "relative_intensity": 0.03681297931632882}, {"wavenumber_cm-1": 884.0, "relative_intensity": 0.04972981042707108}, {"wavenumber_cm-1": 1040.0, "relative_intensity": 0.3683550166068835}, {"wavenumber_cm-1": 1070.0, "relative_intensity": 0.18498429659300322}, {"wavenumber_cm-1": 1283.0, "relative_intensity": 0.6002176191938616}, {"wavenumber_cm-1": 1302.0, "relative_intensity": 0.6830528991988187}, {"wavenumber_cm-1": 1368.0, "relative_intensity": 0.12748041219033798}, {"wavenumber_cm-1": 1466.0, "relative_intensity": 0.055138642162865244}, {"wavenumber_cm-1": 1561.0, "relative_intensity": 0.33087063139475775}, {"wavenumber_cm-1": 1735.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2919.0, "relative_intensity": 0.1175869982627299}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.2688661062908894}, {"wavenumber_cm-1": 3484.0, "relative_intensity": 0.12324244408593563}, {"wavenumber_cm-1": 3610.0, "relative_intensity": 0.1353908834896912}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1443.0, "relative_intensity": 0.07902400596585592}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.8820918485116217}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 0.6974827432651503}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.7787874188429319}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.36612101471636727}, {"wavenumber_cm-1": 3484.0, "relative_intensity": 0.5177215715957008}, {"wavenumber_cm-1": 3610.0, "relative_intensity": 0.22940461643140586}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.055, "integration": 2}, {"shielding_ppm": 29.9159, "integration": 1}, {"shielding_ppm": 30.861116666666664, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 113.5021, "degeneracy": 1}, {"shielding_ppm": 154.9254, "degeneracy": 1}, {"shielding_ppm": 167.38415, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)COC=O", "COCC(C)C", "CC(C)COC(N)=O"]}
{"record_id": "MCB_QM9_A3_D22AF6CCC7C5A672", "masked_smiles": "[*:1][C@H]1OC1(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.646750853612994, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2626, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.4656, "equivalent_wavelength_nm": 226.845, "transition_dipole_norm_D": 0.202434}, {"state": 2, "excitation_energy_eV": 6.9136, "equivalent_wavelength_nm": 179.334, "transition_dipole_norm_D": 0.920351}, {"state": 3, "excitation_energy_eV": 6.9983, "equivalent_wavelength_nm": 177.163, "transition_dipole_norm_D": 0.347888}, {"state": 4, "excitation_energy_eV": 7.3416, "equivalent_wavelength_nm": 168.879, "transition_dipole_norm_D": 1.302643}, {"state": 5, "excitation_energy_eV": 7.4498, "equivalent_wavelength_nm": 166.426, "transition_dipole_norm_D": 0.878604}, {"state": 6, "excitation_energy_eV": 7.6173, "equivalent_wavelength_nm": 162.767, "transition_dipole_norm_D": 2.0433}, {"state": 7, "excitation_energy_eV": 7.7053, "equivalent_wavelength_nm": 160.908, "transition_dipole_norm_D": 1.460716}, {"state": 8, "excitation_energy_eV": 7.9806, "equivalent_wavelength_nm": 155.357, "transition_dipole_norm_D": 0.814882}, {"state": 9, "excitation_energy_eV": 7.9999, "equivalent_wavelength_nm": 154.982, "transition_dipole_norm_D": 1.332551}, {"state": 10, "excitation_energy_eV": 8.142, "equivalent_wavelength_nm": 152.277, "transition_dipole_norm_D": 0.74767}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 548.0, "relative_intensity": 0.03779985922921894}, {"wavenumber_cm-1": 711.0, "relative_intensity": 0.05335937536884099}, {"wavenumber_cm-1": 797.0, "relative_intensity": 0.0456717855949229}, {"wavenumber_cm-1": 884.0, "relative_intensity": 0.06509132644430508}, {"wavenumber_cm-1": 1034.0, "relative_intensity": 0.02944694228115682}, {"wavenumber_cm-1": 1109.0, "relative_intensity": 0.04450496877674466}, {"wavenumber_cm-1": 1219.0, "relative_intensity": 0.05305691800273814}, {"wavenumber_cm-1": 1316.0, "relative_intensity": 0.20988662550948822}, {"wavenumber_cm-1": 1382.0, "relative_intensity": 0.2120991501625874}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.044099171552284495}, {"wavenumber_cm-1": 1547.0, "relative_intensity": 0.37310667852903495}, {"wavenumber_cm-1": 1703.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 0.08609962851203422}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.0894612886709475}, {"wavenumber_cm-1": 3019.0, "relative_intensity": 0.07252854201676177}, {"wavenumber_cm-1": 3451.0, "relative_intensity": 0.11931517475364238}, {"wavenumber_cm-1": 3581.0, "relative_intensity": 0.17880135973299738}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1070.0, "relative_intensity": 0.04017365393420664}, {"wavenumber_cm-1": 1382.0, "relative_intensity": 0.08551970986991808}, {"wavenumber_cm-1": 1429.0, "relative_intensity": 0.039180074157665466}, {"wavenumber_cm-1": 1703.0, "relative_intensity": 0.04050185743306615}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.459968462036811}, {"wavenumber_cm-1": 3019.0, "relative_intensity": 0.4566230616268492}, {"wavenumber_cm-1": 3451.0, "relative_intensity": 0.41070855994649286}, {"wavenumber_cm-1": 3581.0, "relative_intensity": 0.16580638132697517}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.7378, "integration": 1}, {"shielding_ppm": 30.484466666666666, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 121.8906, "degeneracy": 1}, {"shielding_ppm": 122.2472, "degeneracy": 1}, {"shielding_ppm": 164.83515, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC1(C)O[C@H]1C(N)=O", "CC1(C)O[C@H]1C=O", "C[C@H]1OC1(C)C", "CC1(C)O[C@H]1C#N"]}
{"record_id": "MCB_QM9_A3_8E3C2B15F7EA9DCF", "masked_smiles": "[*:1]C1(C#C)COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.5579756692166162, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2733, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.1654, "equivalent_wavelength_nm": 201.097, "transition_dipole_norm_D": 0.256742}, {"state": 2, "excitation_energy_eV": 6.2198, "equivalent_wavelength_nm": 199.338, "transition_dipole_norm_D": 0.352784}, {"state": 3, "excitation_energy_eV": 6.5557, "equivalent_wavelength_nm": 189.124, "transition_dipole_norm_D": 0.159093}, {"state": 4, "excitation_energy_eV": 6.6684, "equivalent_wavelength_nm": 185.928, "transition_dipole_norm_D": 0.676349}, {"state": 5, "excitation_energy_eV": 6.8755, "equivalent_wavelength_nm": 180.328, "transition_dipole_norm_D": 0.666695}, {"state": 6, "excitation_energy_eV": 6.9674, "equivalent_wavelength_nm": 177.949, "transition_dipole_norm_D": 0.205}, {"state": 7, "excitation_energy_eV": 7.2278, "equivalent_wavelength_nm": 171.538, "transition_dipole_norm_D": 0.44481}, {"state": 8, "excitation_energy_eV": 7.2924, "equivalent_wavelength_nm": 170.018, "transition_dipole_norm_D": 0.302781}, {"state": 9, "excitation_energy_eV": 7.5226, "equivalent_wavelength_nm": 164.816, "transition_dipole_norm_D": 1.502224}, {"state": 10, "excitation_energy_eV": 7.5512, "equivalent_wavelength_nm": 164.191, "transition_dipole_norm_D": 1.275453}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 521.0, "relative_intensity": 0.1323948917579302}, {"wavenumber_cm-1": 639.0, "relative_intensity": 0.39217263066158203}, {"wavenumber_cm-1": 677.0, "relative_intensity": 0.32382380900776847}, {"wavenumber_cm-1": 807.0, "relative_intensity": 0.06274312969344484}, {"wavenumber_cm-1": 877.0, "relative_intensity": 0.24341248553409903}, {"wavenumber_cm-1": 939.0, "relative_intensity": 0.1661687515852206}, {"wavenumber_cm-1": 988.0, "relative_intensity": 0.7704375584743225}, {"wavenumber_cm-1": 1080.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1197.0, "relative_intensity": 0.12164522329939478}, {"wavenumber_cm-1": 1288.0, "relative_intensity": 0.49171779941224764}, {"wavenumber_cm-1": 1338.0, "relative_intensity": 0.09727795587044523}, {"wavenumber_cm-1": 2929.0, "relative_intensity": 0.5898593261554091}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.2626863991752755}, {"wavenumber_cm-1": 3352.0, "relative_intensity": 0.5888538333060613}, {"wavenumber_cm-1": 3667.0, "relative_intensity": 0.27595241395657477}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 618.0, "relative_intensity": 0.03473105984997452}, {"wavenumber_cm-1": 984.0, "relative_intensity": 0.06460721446367347}, {"wavenumber_cm-1": 1080.0, "relative_intensity": 0.07581893186430934}, {"wavenumber_cm-1": 1339.0, "relative_intensity": 0.07262507717369665}, {"wavenumber_cm-1": 1471.0, "relative_intensity": 0.06510488138826877}, {"wavenumber_cm-1": 2143.0, "relative_intensity": 0.8934193976358057}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2989.0, "relative_intensity": 0.41488235110642707}, {"wavenumber_cm-1": 2998.0, "relative_intensity": 0.3885103169752798}, {"wavenumber_cm-1": 3352.0, "relative_intensity": 0.11348527048534625}, {"wavenumber_cm-1": 3667.0, "relative_intensity": 0.3620702406560398}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.9338, "integration": 4}, {"shielding_ppm": 29.4555, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 99.0452, "degeneracy": 1}, {"shielding_ppm": 100.48304999999999, "degeneracy": 2}, {"shielding_ppm": 107.6256, "degeneracy": 1}, {"shielding_ppm": 117.0111, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC1(O)COC1", "C#CC1(C)COC1", "C#CC1(C#N)COC1", "C#CC1(C(N)=O)COC1"]}
{"record_id": "MCB_QM9_A3_948FFDE8CC5D8FA7", "masked_smiles": "[*:1]C1(CO)CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.421400331318295, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3053, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.0787, "equivalent_wavelength_nm": 175.151, "transition_dipole_norm_D": 0.12474}, {"state": 2, "excitation_energy_eV": 7.2506, "equivalent_wavelength_nm": 170.999, "transition_dipole_norm_D": 0.3058}, {"state": 3, "excitation_energy_eV": 7.5842, "equivalent_wavelength_nm": 163.477, "transition_dipole_norm_D": 0.502458}, {"state": 4, "excitation_energy_eV": 7.6574, "equivalent_wavelength_nm": 161.914, "transition_dipole_norm_D": 0.298233}, {"state": 5, "excitation_energy_eV": 7.8446, "equivalent_wavelength_nm": 158.05, "transition_dipole_norm_D": 0.505965}, {"state": 6, "excitation_energy_eV": 7.9314, "equivalent_wavelength_nm": 156.321, "transition_dipole_norm_D": 0.564447}, {"state": 7, "excitation_energy_eV": 8.0234, "equivalent_wavelength_nm": 154.528, "transition_dipole_norm_D": 0.835565}, {"state": 8, "excitation_energy_eV": 8.3048, "equivalent_wavelength_nm": 149.292, "transition_dipole_norm_D": 1.131732}, {"state": 9, "excitation_energy_eV": 8.3836, "equivalent_wavelength_nm": 147.889, "transition_dipole_norm_D": 0.963266}, {"state": 10, "excitation_energy_eV": 8.4302, "equivalent_wavelength_nm": 147.071, "transition_dipole_norm_D": 0.616794}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 628.0, "relative_intensity": 0.029796780947157014}, {"wavenumber_cm-1": 694.0, "relative_intensity": 0.13045808570525838}, {"wavenumber_cm-1": 828.0, "relative_intensity": 0.047378949613375104}, {"wavenumber_cm-1": 881.0, "relative_intensity": 0.0816768672039857}, {"wavenumber_cm-1": 937.0, "relative_intensity": 0.07503048299849707}, {"wavenumber_cm-1": 1006.0, "relative_intensity": 0.5989169438184182}, {"wavenumber_cm-1": 1024.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1059.0, "relative_intensity": 0.5475599172836664}, {"wavenumber_cm-1": 1084.0, "relative_intensity": 0.313374732028104}, {"wavenumber_cm-1": 1206.0, "relative_intensity": 0.13964453721438577}, {"wavenumber_cm-1": 1276.0, "relative_intensity": 0.19164939377317336}, {"wavenumber_cm-1": 1369.0, "relative_intensity": 0.5099296746620101}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.13613847415193187}, {"wavenumber_cm-1": 2257.0, "relative_intensity": 0.3112925415581039}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 0.6352846012149452}, {"wavenumber_cm-1": 2962.0, "relative_intensity": 0.8668783198959632}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.49426170038770256}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.5389561275579767}, {"wavenumber_cm-1": 3657.0, "relative_intensity": 0.5631704134334274}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 907.0, "relative_intensity": 0.040133565879349645}, {"wavenumber_cm-1": 937.0, "relative_intensity": 0.05591707242014508}, {"wavenumber_cm-1": 1084.0, "relative_intensity": 0.037697308607646016}, {"wavenumber_cm-1": 1276.0, "relative_intensity": 0.03257975975125832}, {"wavenumber_cm-1": 1442.0, "relative_intensity": 0.07676251403771395}, {"wavenumber_cm-1": 2257.0, "relative_intensity": 0.5508336093883174}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 0.4789662978134733}, {"wavenumber_cm-1": 2970.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.542223706483556}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.4029776225464086}, {"wavenumber_cm-1": 3016.0, "relative_intensity": 0.49172276412627397}, {"wavenumber_cm-1": 3657.0, "relative_intensity": 0.2500762290430278}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.99975, "integration": 2}, {"shielding_ppm": 29.513925, "integration": 4}, {"shielding_ppm": 29.8379, "integration": 2}, {"shielding_ppm": 31.004, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 117.8835, "degeneracy": 1}, {"shielding_ppm": 147.4499, "degeneracy": 1}, {"shielding_ppm": 156.8942, "degeneracy": 2}, {"shielding_ppm": 168.4731, "degeneracy": 1}]}}, "candidate_completed_smiles": ["N#CC1(CO)CCC1", "NC(=O)C1(CO)CCC1", "OCC1(O)CCC1", "CC1(CO)CCC1"]}
{"record_id": "MCB_QM9_A3_0556D16AF07422B2", "masked_smiles": "[*:1]CCC1(O)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.3356409028376546, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3023, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.2808, "equivalent_wavelength_nm": 197.402, "transition_dipole_norm_D": 0.653694}, {"state": 2, "excitation_energy_eV": 6.8099, "equivalent_wavelength_nm": 182.065, "transition_dipole_norm_D": 0.26179}, {"state": 3, "excitation_energy_eV": 7.2222, "equivalent_wavelength_nm": 171.671, "transition_dipole_norm_D": 0.339575}, {"state": 4, "excitation_energy_eV": 7.3007, "equivalent_wavelength_nm": 169.825, "transition_dipole_norm_D": 0.793379}, {"state": 5, "excitation_energy_eV": 7.3952, "equivalent_wavelength_nm": 167.655, "transition_dipole_norm_D": 0.279442}, {"state": 6, "excitation_energy_eV": 7.5914, "equivalent_wavelength_nm": 163.322, "transition_dipole_norm_D": 0.28541}, {"state": 7, "excitation_energy_eV": 7.8392, "equivalent_wavelength_nm": 158.159, "transition_dipole_norm_D": 0.334661}, {"state": 8, "excitation_energy_eV": 7.8889, "equivalent_wavelength_nm": 157.163, "transition_dipole_norm_D": 0.649933}, {"state": 9, "excitation_energy_eV": 8.1113, "equivalent_wavelength_nm": 152.854, "transition_dipole_norm_D": 0.412497}, {"state": 10, "excitation_energy_eV": 8.3343, "equivalent_wavelength_nm": 148.764, "transition_dipole_norm_D": 0.55882}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 710.0, "relative_intensity": 0.16099763287721366}, {"wavenumber_cm-1": 849.0, "relative_intensity": 0.1488736766230306}, {"wavenumber_cm-1": 919.0, "relative_intensity": 0.32902888741892233}, {"wavenumber_cm-1": 998.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1017.0, "relative_intensity": 0.9934284435523636}, {"wavenumber_cm-1": 1116.0, "relative_intensity": 0.49772565082517484}, {"wavenumber_cm-1": 1137.0, "relative_intensity": 0.6351501377590183}, {"wavenumber_cm-1": 1231.0, "relative_intensity": 0.49608671492548606}, {"wavenumber_cm-1": 1300.0, "relative_intensity": 0.1975944435330304}, {"wavenumber_cm-1": 1337.0, "relative_intensity": 0.24372797717233688}, {"wavenumber_cm-1": 1369.0, "relative_intensity": 0.3234357921751177}, {"wavenumber_cm-1": 1388.0, "relative_intensity": 0.289950890469188}, {"wavenumber_cm-1": 1458.0, "relative_intensity": 0.2758043823075894}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.44784237185697995}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.48134423943202204}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.3241287985132047}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.1990926491956039}, {"wavenumber_cm-1": 3675.0, "relative_intensity": 0.2988416853424128}, {"wavenumber_cm-1": 3686.0, "relative_intensity": 0.29354456627396025}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 931.0, "relative_intensity": 0.04873061025544275}, {"wavenumber_cm-1": 1018.0, "relative_intensity": 0.037138686432258275}, {"wavenumber_cm-1": 1138.0, "relative_intensity": 0.04402993151515036}, {"wavenumber_cm-1": 1431.0, "relative_intensity": 0.04734526840524291}, {"wavenumber_cm-1": 2913.0, "relative_intensity": 0.6385443915808013}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.4407220972239476}, {"wavenumber_cm-1": 2967.0, "relative_intensity": 0.30041913431593664}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3082.0, "relative_intensity": 0.38115370358637574}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.2051630437583519}, {"wavenumber_cm-1": 3674.0, "relative_intensity": 0.3836002144256095}, {"wavenumber_cm-1": 3687.0, "relative_intensity": 0.4193276177541029}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.82175, "integration": 2}, {"shielding_ppm": 30.110100000000003, "integration": 2}, {"shielding_ppm": 31.400599999999997, "integration": 4}, {"shielding_ppm": 32.6225, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 123.174, "degeneracy": 1}, {"shielding_ppm": 128.9874, "degeneracy": 1}, {"shielding_ppm": 142.8436, "degeneracy": 1}, {"shielding_ppm": 172.27945, "degeneracy": 2}]}}, "candidate_completed_smiles": ["NC(=O)CCC1(O)CC1", "N#CCCC1(O)CC1", "OCCC1(O)CC1", "CCCC1(O)CC1"]}
{"record_id": "MCB_QM9_A3_574B651325D3BD11", "masked_smiles": "[*:1]C(C)(C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.0062671237003435, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1927, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.8264, "equivalent_wavelength_nm": 324.023, "transition_dipole_norm_D": 0.585217}, {"state": 2, "excitation_energy_eV": 4.3956, "equivalent_wavelength_nm": 282.064, "transition_dipole_norm_D": 0.340601}, {"state": 3, "excitation_energy_eV": 5.0653, "equivalent_wavelength_nm": 244.772, "transition_dipole_norm_D": 0.634632}, {"state": 4, "excitation_energy_eV": 5.5833, "equivalent_wavelength_nm": 222.063, "transition_dipole_norm_D": 0.611954}, {"state": 5, "excitation_energy_eV": 6.1245, "equivalent_wavelength_nm": 202.44, "transition_dipole_norm_D": 1.492408}, {"state": 6, "excitation_energy_eV": 6.6338, "equivalent_wavelength_nm": 186.898, "transition_dipole_norm_D": 0.204476}, {"state": 7, "excitation_energy_eV": 6.9799, "equivalent_wavelength_nm": 177.63, "transition_dipole_norm_D": 0.348834}, {"state": 8, "excitation_energy_eV": 7.6626, "equivalent_wavelength_nm": 161.804, "transition_dipole_norm_D": 0.413162}, {"state": 9, "excitation_energy_eV": 7.7858, "equivalent_wavelength_nm": 159.244, "transition_dipole_norm_D": 0.445654}, {"state": 10, "excitation_energy_eV": 7.9554, "equivalent_wavelength_nm": 155.849, "transition_dipole_norm_D": 0.699719}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 653.0, "relative_intensity": 0.028133238371650233}, {"wavenumber_cm-1": 789.0, "relative_intensity": 0.163315046409321}, {"wavenumber_cm-1": 845.0, "relative_intensity": 0.15155340854014596}, {"wavenumber_cm-1": 926.0, "relative_intensity": 0.07447630266825908}, {"wavenumber_cm-1": 993.0, "relative_intensity": 0.04643755642155768}, {"wavenumber_cm-1": 1086.0, "relative_intensity": 0.14675112126605505}, {"wavenumber_cm-1": 1122.0, "relative_intensity": 0.06048330736147838}, {"wavenumber_cm-1": 1179.0, "relative_intensity": 0.14581064327785978}, {"wavenumber_cm-1": 1302.0, "relative_intensity": 0.3645802931681215}, {"wavenumber_cm-1": 1437.0, "relative_intensity": 0.03353041543017299}, {"wavenumber_cm-1": 1712.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1749.0, "relative_intensity": 0.20557810961872688}, {"wavenumber_cm-1": 2829.0, "relative_intensity": 0.22327733770509042}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.11700269922352396}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.03228339828480607}, {"wavenumber_cm-1": 3016.0, "relative_intensity": 0.03825317811986616}, {"wavenumber_cm-1": 3546.0, "relative_intensity": 0.2587818389279066}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 516.0, "relative_intensity": 0.04006641223167522}, {"wavenumber_cm-1": 653.0, "relative_intensity": 0.03622927616855212}, {"wavenumber_cm-1": 789.0, "relative_intensity": 0.04529052044244218}, {"wavenumber_cm-1": 1086.0, "relative_intensity": 0.04611374437644943}, {"wavenumber_cm-1": 1327.0, "relative_intensity": 0.040850873076582105}, {"wavenumber_cm-1": 1448.0, "relative_intensity": 0.053475955196336133}, {"wavenumber_cm-1": 1712.0, "relative_intensity": 0.06708408387037071}, {"wavenumber_cm-1": 1750.0, "relative_intensity": 0.12038751774235924}, {"wavenumber_cm-1": 2829.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2875.0, "relative_intensity": 0.6253281642215215}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.9875799675191181}, {"wavenumber_cm-1": 3015.0, "relative_intensity": 0.5479842462959722}, {"wavenumber_cm-1": 3546.0, "relative_intensity": 0.337682085923362}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.84955, "integration": 2}, {"shielding_ppm": 30.326233333333334, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -20.685299999999998, "degeneracy": 2}, {"shielding_ppm": 93.6945, "degeneracy": 1}, {"shielding_ppm": 163.9696, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(C=O)(C=O)C(N)=O", "CC(O)(C=O)C=O", "CC(C#N)(C=O)C=O"]}
{"record_id": "MCB_QM9_A3_5CA52712D7BA537C", "masked_smiles": "[*:1]C#CC1(O)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.2322333006611377, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2302, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.8346, "equivalent_wavelength_nm": 256.452, "transition_dipole_norm_D": 0.16018}, {"state": 2, "excitation_energy_eV": 5.4684, "equivalent_wavelength_nm": 226.728, "transition_dipole_norm_D": 3.005658}, {"state": 3, "excitation_energy_eV": 5.8317, "equivalent_wavelength_nm": 212.604, "transition_dipole_norm_D": 0.646906}, {"state": 4, "excitation_energy_eV": 6.0019, "equivalent_wavelength_nm": 206.575, "transition_dipole_norm_D": 0.886608}, {"state": 5, "excitation_energy_eV": 6.264, "equivalent_wavelength_nm": 197.931, "transition_dipole_norm_D": 1.978009}, {"state": 6, "excitation_energy_eV": 6.4675, "equivalent_wavelength_nm": 191.703, "transition_dipole_norm_D": 0.497742}, {"state": 7, "excitation_energy_eV": 6.897, "equivalent_wavelength_nm": 179.765, "transition_dipole_norm_D": 1.75926}, {"state": 8, "excitation_energy_eV": 6.9054, "equivalent_wavelength_nm": 179.547, "transition_dipole_norm_D": 0.312509}, {"state": 9, "excitation_energy_eV": 6.9527, "equivalent_wavelength_nm": 178.325, "transition_dipole_norm_D": 1.937309}, {"state": 10, "excitation_energy_eV": 7.177, "equivalent_wavelength_nm": 172.752, "transition_dipole_norm_D": 0.596542}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 509.0, "relative_intensity": 0.054856597187819586}, {"wavenumber_cm-1": 626.0, "relative_intensity": 0.03904149661661137}, {"wavenumber_cm-1": 722.0, "relative_intensity": 0.030578603952220555}, {"wavenumber_cm-1": 797.0, "relative_intensity": 0.05762852907688153}, {"wavenumber_cm-1": 845.0, "relative_intensity": 0.0406366619467623}, {"wavenumber_cm-1": 938.0, "relative_intensity": 0.05982069111398558}, {"wavenumber_cm-1": 969.0, "relative_intensity": 0.07340951501233649}, {"wavenumber_cm-1": 1026.0, "relative_intensity": 0.058178785342110316}, {"wavenumber_cm-1": 1189.0, "relative_intensity": 0.31182187921267335}, {"wavenumber_cm-1": 1241.0, "relative_intensity": 0.14334667519540287}, {"wavenumber_cm-1": 1290.0, "relative_intensity": 0.3210111112774136}, {"wavenumber_cm-1": 1326.0, "relative_intensity": 0.59135164752483}, {"wavenumber_cm-1": 1560.0, "relative_intensity": 0.3760027361892849}, {"wavenumber_cm-1": 1675.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2237.0, "relative_intensity": 0.41219631144060553}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.023609860751483264}, {"wavenumber_cm-1": 3459.0, "relative_intensity": 0.170172373352626}, {"wavenumber_cm-1": 3591.0, "relative_intensity": 0.11721702109730878}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.0727454428281562}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 797.0, "relative_intensity": 0.0379088214294112}, {"wavenumber_cm-1": 969.0, "relative_intensity": 0.039722340194057175}, {"wavenumber_cm-1": 1189.0, "relative_intensity": 0.05609126214773094}, {"wavenumber_cm-1": 1241.0, "relative_intensity": 0.06990029202767767}, {"wavenumber_cm-1": 1290.0, "relative_intensity": 0.06667842970941222}, {"wavenumber_cm-1": 1441.0, "relative_intensity": 0.04105568239968942}, {"wavenumber_cm-1": 1675.0, "relative_intensity": 0.0840826098152195}, {"wavenumber_cm-1": 2237.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.2472032168933246}, {"wavenumber_cm-1": 3114.0, "relative_intensity": 0.11262438390490406}, {"wavenumber_cm-1": 3127.0, "relative_intensity": 0.09647239785545299}, {"wavenumber_cm-1": 3459.0, "relative_intensity": 0.20474582556185172}, {"wavenumber_cm-1": 3591.0, "relative_intensity": 0.08777539268155841}, {"wavenumber_cm-1": 3650.0, "relative_intensity": 0.13468963724672184}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 30.671925, "integration": 4}, {"shielding_ppm": 30.8479, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 92.8005, "degeneracy": 1}, {"shielding_ppm": 103.8599, "degeneracy": 1}, {"shielding_ppm": 138.659, "degeneracy": 1}, {"shielding_ppm": 164.83120000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["NC(=O)C#CC1(O)CC1", "CC#CC1(O)CC1", "N#CC#CC1(O)CC1"]}
{"record_id": "MCB_QM9_A3_E4B8BF5C0922DBF7", "masked_smiles": "[*:1]C1OCCO1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.6739587895548684, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3066, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9558, "equivalent_wavelength_nm": 178.246, "transition_dipole_norm_D": 0.202806}, {"state": 2, "excitation_energy_eV": 7.1913, "equivalent_wavelength_nm": 172.409, "transition_dipole_norm_D": 1.037251}, {"state": 3, "excitation_energy_eV": 7.2726, "equivalent_wavelength_nm": 170.481, "transition_dipole_norm_D": 0.594281}, {"state": 4, "excitation_energy_eV": 7.3636, "equivalent_wavelength_nm": 168.374, "transition_dipole_norm_D": 0.244879}, {"state": 5, "excitation_energy_eV": 7.7307, "equivalent_wavelength_nm": 160.379, "transition_dipole_norm_D": 0.005464}, {"state": 6, "excitation_energy_eV": 8.0005, "equivalent_wavelength_nm": 154.971, "transition_dipole_norm_D": 0.164137}, {"state": 7, "excitation_energy_eV": 8.081, "equivalent_wavelength_nm": 153.427, "transition_dipole_norm_D": 0.591659}, {"state": 8, "excitation_energy_eV": 8.1801, "equivalent_wavelength_nm": 151.568, "transition_dipole_norm_D": 0.51901}, {"state": 9, "excitation_energy_eV": 8.3282, "equivalent_wavelength_nm": 148.873, "transition_dipole_norm_D": 0.034356}, {"state": 10, "excitation_energy_eV": 8.3714, "equivalent_wavelength_nm": 148.104, "transition_dipole_norm_D": 0.967012}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 702.0, "relative_intensity": 0.035496945294726336}, {"wavenumber_cm-1": 885.0, "relative_intensity": 0.32046858921374705}, {"wavenumber_cm-1": 904.0, "relative_intensity": 0.485958925283823}, {"wavenumber_cm-1": 937.0, "relative_intensity": 0.1943204262548297}, {"wavenumber_cm-1": 1004.0, "relative_intensity": 0.27855446866709427}, {"wavenumber_cm-1": 1079.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1317.0, "relative_intensity": 0.08300239271349814}, {"wavenumber_cm-1": 2950.0, "relative_intensity": 0.2597972311538817}, {"wavenumber_cm-1": 3022.0, "relative_intensity": 0.14441089806436277}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 914.0, "relative_intensity": 0.06772571423321551}, {"wavenumber_cm-1": 1195.0, "relative_intensity": 0.0676187171279738}, {"wavenumber_cm-1": 1267.0, "relative_intensity": 0.0346914395103819}, {"wavenumber_cm-1": 1326.0, "relative_intensity": 0.04536540013798912}, {"wavenumber_cm-1": 1467.0, "relative_intensity": 0.05229238864918906}, {"wavenumber_cm-1": 2270.0, "relative_intensity": 0.3820994982031387}, {"wavenumber_cm-1": 2951.0, "relative_intensity": 0.8844062077825552}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3022.0, "relative_intensity": 0.6992453500132233}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.0769, "integration": 1}, {"shielding_ppm": 27.6734, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 92.8466, "degeneracy": 1}, {"shielding_ppm": 120.17755, "degeneracy": 2}]}}, "candidate_completed_smiles": ["N#CC1OCCO1", "CC1OCCO1", "NC(=O)C1OCCO1"]}
{"record_id": "MCB_QM9_A3_C0AF48D3C3C39A0B", "masked_smiles": "[*:1]C(=NC)N(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.93522013609122, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1924, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.7698, "equivalent_wavelength_nm": 259.936, "transition_dipole_norm_D": 1.540645}, {"state": 2, "excitation_energy_eV": 4.8682, "equivalent_wavelength_nm": 254.682, "transition_dipole_norm_D": 2.607259}, {"state": 3, "excitation_energy_eV": 5.75, "equivalent_wavelength_nm": 215.625, "transition_dipole_norm_D": 0.176391}, {"state": 4, "excitation_energy_eV": 6.3139, "equivalent_wavelength_nm": 196.367, "transition_dipole_norm_D": 0.894305}, {"state": 5, "excitation_energy_eV": 6.6075, "equivalent_wavelength_nm": 187.642, "transition_dipole_norm_D": 0.726791}, {"state": 6, "excitation_energy_eV": 6.8409, "equivalent_wavelength_nm": 181.24, "transition_dipole_norm_D": 0.109554}, {"state": 7, "excitation_energy_eV": 7.089, "equivalent_wavelength_nm": 174.897, "transition_dipole_norm_D": 2.08759}, {"state": 8, "excitation_energy_eV": 7.257, "equivalent_wavelength_nm": 170.848, "transition_dipole_norm_D": 0.831762}, {"state": 9, "excitation_energy_eV": 7.4554, "equivalent_wavelength_nm": 166.301, "transition_dipole_norm_D": 0.409767}, {"state": 10, "excitation_energy_eV": 7.5241, "equivalent_wavelength_nm": 164.783, "transition_dipole_norm_D": 0.995306}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 585.0, "relative_intensity": 0.02920478808231049}, {"wavenumber_cm-1": 680.0, "relative_intensity": 0.03269341982254353}, {"wavenumber_cm-1": 904.0, "relative_intensity": 0.06045912084257941}, {"wavenumber_cm-1": 1044.0, "relative_intensity": 0.04740150109681616}, {"wavenumber_cm-1": 1106.0, "relative_intensity": 0.10599589171653763}, {"wavenumber_cm-1": 1128.0, "relative_intensity": 0.1206158734022543}, {"wavenumber_cm-1": 1152.0, "relative_intensity": 0.11712783991484203}, {"wavenumber_cm-1": 1241.0, "relative_intensity": 0.12696800110492099}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.3472164236390215}, {"wavenumber_cm-1": 1402.0, "relative_intensity": 0.10172208333611209}, {"wavenumber_cm-1": 1454.0, "relative_intensity": 0.11161977559102883}, {"wavenumber_cm-1": 1621.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2895.0, "relative_intensity": 0.4120989508638192}, {"wavenumber_cm-1": 2975.0, "relative_intensity": 0.16424500264174663}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1352.0, "relative_intensity": 0.04089603710226051}, {"wavenumber_cm-1": 1399.0, "relative_intensity": 0.11237305655987972}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.07293319972774837}, {"wavenumber_cm-1": 1455.0, "relative_intensity": 0.06630778090144392}, {"wavenumber_cm-1": 1621.0, "relative_intensity": 0.1486883468180439}, {"wavenumber_cm-1": 2256.0, "relative_intensity": 0.2826472668270786}, {"wavenumber_cm-1": 2896.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.3785091272218394}, {"wavenumber_cm-1": 2969.0, "relative_intensity": 0.47306234204217723}, {"wavenumber_cm-1": 3036.0, "relative_intensity": 0.11922910747676839}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.258733333333335, "integration": 3}, {"shielding_ppm": 28.842266666666664, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 46.0352, "degeneracy": 1}, {"shielding_ppm": 143.8123, "degeneracy": 1}, {"shielding_ppm": 149.49484999999999, "degeneracy": 2}]}}, "candidate_completed_smiles": ["C/N=C(\\C(N)=O)N(C)C", "C/N=C(\\C#N)N(C)C"]}
{"record_id": "MCB_QM9_A3_9126F1FAF023C0C2", "masked_smiles": "[*:1]c1ccccc1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.494240740910159, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1921, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.685, "equivalent_wavelength_nm": 336.456, "transition_dipole_norm_D": 0.085675}, {"state": 2, "excitation_energy_eV": 4.7346, "equivalent_wavelength_nm": 261.868, "transition_dipole_norm_D": 1.070206}, {"state": 3, "excitation_energy_eV": 5.2114, "equivalent_wavelength_nm": 237.91, "transition_dipole_norm_D": 3.546545}, {"state": 4, "excitation_energy_eV": 5.576, "equivalent_wavelength_nm": 222.353, "transition_dipole_norm_D": 0.03788}, {"state": 5, "excitation_energy_eV": 6.2817, "equivalent_wavelength_nm": 197.374, "transition_dipole_norm_D": 2.552869}, {"state": 6, "excitation_energy_eV": 6.5915, "equivalent_wavelength_nm": 188.097, "transition_dipole_norm_D": 0.212801}, {"state": 7, "excitation_energy_eV": 6.6361, "equivalent_wavelength_nm": 186.833, "transition_dipole_norm_D": 3.991457}, {"state": 8, "excitation_energy_eV": 6.6549, "equivalent_wavelength_nm": 186.305, "transition_dipole_norm_D": 0.095084}, {"state": 9, "excitation_energy_eV": 7.0908, "equivalent_wavelength_nm": 174.852, "transition_dipole_norm_D": 0.126098}, {"state": 10, "excitation_energy_eV": 7.3975, "equivalent_wavelength_nm": 167.603, "transition_dipole_norm_D": 1.009047}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 642.0, "relative_intensity": 0.1038428028285176}, {"wavenumber_cm-1": 729.0, "relative_intensity": 0.24760966115514238}, {"wavenumber_cm-1": 809.0, "relative_intensity": 0.12520095848618965}, {"wavenumber_cm-1": 1150.0, "relative_intensity": 0.13883107182537097}, {"wavenumber_cm-1": 1182.0, "relative_intensity": 0.20322127458550493}, {"wavenumber_cm-1": 1290.0, "relative_intensity": 0.06476927746946526}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.049339758304413096}, {"wavenumber_cm-1": 1582.0, "relative_intensity": 0.1316521824730608}, {"wavenumber_cm-1": 1710.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2786.0, "relative_intensity": 0.42961916746369655}, {"wavenumber_cm-1": 3083.0, "relative_intensity": 0.0776484692620544}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 809.0, "relative_intensity": 0.042745646167833815}, {"wavenumber_cm-1": 985.0, "relative_intensity": 0.14193353369760472}, {"wavenumber_cm-1": 1149.0, "relative_intensity": 0.0672935280349669}, {"wavenumber_cm-1": 1182.0, "relative_intensity": 0.0813904074504347}, {"wavenumber_cm-1": 1582.0, "relative_intensity": 0.3333713289012987}, {"wavenumber_cm-1": 1710.0, "relative_intensity": 0.3323871558450938}, {"wavenumber_cm-1": 2786.0, "relative_intensity": 0.4979264103635106}, {"wavenumber_cm-1": 3064.0, "relative_intensity": 0.4258139016430577}, {"wavenumber_cm-1": 3089.0, "relative_intensity": 1.0}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.47945, "integration": 2}, {"shielding_ppm": 23.837, "integration": 1}, {"shielding_ppm": 23.93455, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 45.7543, "degeneracy": 1}, {"shielding_ppm": 48.0069, "degeneracy": 1}, {"shielding_ppm": 51.4808, "degeneracy": 2}, {"shielding_ppm": 54.00255, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=[N+]([O-])c1ccccc1", "Oc1ccccc1", "O=Cc1ccccc1"]}
{"record_id": "MCB_QM9_A3_6DFF62767CA262DC", "masked_smiles": "[*:1]=CN(C=O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 1, "boundary_bond_orders": ["2"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.46671783043798, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2177, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.6879, "equivalent_wavelength_nm": 264.477, "transition_dipole_norm_D": 0.046724}, {"state": 2, "excitation_energy_eV": 5.34, "equivalent_wavelength_nm": 232.18, "transition_dipole_norm_D": 2.931497}, {"state": 3, "excitation_energy_eV": 5.7514, "equivalent_wavelength_nm": 215.572, "transition_dipole_norm_D": 0.369684}, {"state": 4, "excitation_energy_eV": 6.5935, "equivalent_wavelength_nm": 188.04, "transition_dipole_norm_D": 0.008423}, {"state": 5, "excitation_energy_eV": 6.7781, "equivalent_wavelength_nm": 182.919, "transition_dipole_norm_D": 0.007622}, {"state": 6, "excitation_energy_eV": 6.9271, "equivalent_wavelength_nm": 178.984, "transition_dipole_norm_D": 1.700516}, {"state": 7, "excitation_energy_eV": 6.9412, "equivalent_wavelength_nm": 178.621, "transition_dipole_norm_D": 0.213524}, {"state": 8, "excitation_energy_eV": 7.0925, "equivalent_wavelength_nm": 174.81, "transition_dipole_norm_D": 1.223622}, {"state": 9, "excitation_energy_eV": 7.1873, "equivalent_wavelength_nm": 172.505, "transition_dipole_norm_D": 0.55113}, {"state": 10, "excitation_energy_eV": 7.503, "equivalent_wavelength_nm": 165.246, "transition_dipole_norm_D": 2.099058}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 562.0, "relative_intensity": 0.046547973734227636}, {"wavenumber_cm-1": 653.0, "relative_intensity": 0.09683816432572154}, {"wavenumber_cm-1": 728.0, "relative_intensity": 0.07779745209235493}, {"wavenumber_cm-1": 771.0, "relative_intensity": 0.1411446319532839}, {"wavenumber_cm-1": 795.0, "relative_intensity": 0.0730753894502539}, {"wavenumber_cm-1": 900.0, "relative_intensity": 0.13399798376613212}, {"wavenumber_cm-1": 1017.0, "relative_intensity": 0.11619564810084634}, {"wavenumber_cm-1": 1043.0, "relative_intensity": 0.2602574444183465}, {"wavenumber_cm-1": 1118.0, "relative_intensity": 0.4314974124561408}, {"wavenumber_cm-1": 1174.0, "relative_intensity": 0.12537683845495354}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.41813546623182457}, {"wavenumber_cm-1": 1273.0, "relative_intensity": 0.48481231152657006}, {"wavenumber_cm-1": 1383.0, "relative_intensity": 0.2778382099632709}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.08474247892860455}, {"wavenumber_cm-1": 1644.0, "relative_intensity": 0.974891963991188}, {"wavenumber_cm-1": 1704.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.10285974593350104}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 0.06690534449048349}, {"wavenumber_cm-1": 3110.0, "relative_intensity": 0.05441118502171183}, {"wavenumber_cm-1": 3397.0, "relative_intensity": 0.03416395128102655}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 728.0, "relative_intensity": 0.038950310839100985}, {"wavenumber_cm-1": 900.0, "relative_intensity": 0.04018545202335611}, {"wavenumber_cm-1": 1174.0, "relative_intensity": 0.06708954185621085}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.12447523236162993}, {"wavenumber_cm-1": 1383.0, "relative_intensity": 0.08461384068283842}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.04085716551204328}, {"wavenumber_cm-1": 1644.0, "relative_intensity": 0.15273868788881184}, {"wavenumber_cm-1": 1704.0, "relative_intensity": 0.140644544515371}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.31253542065290246}, {"wavenumber_cm-1": 3024.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.47305135683671184}, {"wavenumber_cm-1": 3110.0, "relative_intensity": 0.22459851416386503}, {"wavenumber_cm-1": 3397.0, "relative_intensity": 0.673950145173624}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.6233, "integration": 1}, {"shielding_ppm": 24.0435, "integration": 1}, {"shielding_ppm": 27.4392, "integration": 1}, {"shielding_ppm": 31.22215, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 23.8356, "degeneracy": 1}, {"shielding_ppm": 31.969, "degeneracy": 1}, {"shielding_ppm": 160.7417, "degeneracy": 1}, {"shielding_ppm": 182.5403, "degeneracy": 2}]}}, "candidate_completed_smiles": ["N=CN(C=O)C1CC1", "O=CN(C=O)C1CC1"]}
{"record_id": "MCB_QM9_A3_50B0F1F3F405BC45", "masked_smiles": "[*:1](CC)C(=O)N(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.980510321795694, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2925, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.9538, "equivalent_wavelength_nm": 208.244, "transition_dipole_norm_D": 0.988337}, {"state": 2, "excitation_energy_eV": 6.3562, "equivalent_wavelength_nm": 195.06, "transition_dipole_norm_D": 0.505256}, {"state": 3, "excitation_energy_eV": 6.5941, "equivalent_wavelength_nm": 188.023, "transition_dipole_norm_D": 0.993621}, {"state": 4, "excitation_energy_eV": 6.8018, "equivalent_wavelength_nm": 182.281, "transition_dipole_norm_D": 0.599817}, {"state": 5, "excitation_energy_eV": 6.8642, "equivalent_wavelength_nm": 180.624, "transition_dipole_norm_D": 0.463171}, {"state": 6, "excitation_energy_eV": 6.9871, "equivalent_wavelength_nm": 177.447, "transition_dipole_norm_D": 2.79649}, {"state": 7, "excitation_energy_eV": 7.2167, "equivalent_wavelength_nm": 171.802, "transition_dipole_norm_D": 0.385325}, {"state": 8, "excitation_energy_eV": 7.373, "equivalent_wavelength_nm": 168.16, "transition_dipole_norm_D": 1.47056}, {"state": 9, "excitation_energy_eV": 7.5059, "equivalent_wavelength_nm": 165.182, "transition_dipole_norm_D": 1.461276}, {"state": 10, "excitation_energy_eV": 7.6766, "equivalent_wavelength_nm": 161.509, "transition_dipole_norm_D": 0.595823}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 510.0, "relative_intensity": 0.058004033872527484}, {"wavenumber_cm-1": 730.0, "relative_intensity": 0.04464999431375603}, {"wavenumber_cm-1": 983.0, "relative_intensity": 0.09959560729973328}, {"wavenumber_cm-1": 1047.0, "relative_intensity": 0.040968691324751054}, {"wavenumber_cm-1": 1100.0, "relative_intensity": 0.09317387343484237}, {"wavenumber_cm-1": 1181.0, "relative_intensity": 0.5560701491023649}, {"wavenumber_cm-1": 1247.0, "relative_intensity": 0.12076603394763069}, {"wavenumber_cm-1": 1316.0, "relative_intensity": 0.24097097425473793}, {"wavenumber_cm-1": 1355.0, "relative_intensity": 0.13510806141459053}, {"wavenumber_cm-1": 1455.0, "relative_intensity": 0.35591086575885167}, {"wavenumber_cm-1": 1491.0, "relative_intensity": 0.727581549289198}, {"wavenumber_cm-1": 1661.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.2063781773001272}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 0.38615449975189525}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.16145742337307556}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.17098886136898114}, {"wavenumber_cm-1": 3494.0, "relative_intensity": 0.022882386523937003}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1451.0, "relative_intensity": 0.1215302458641228}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.38383373047964614}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.4983868893846138}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 0.38686840554289237}, {"wavenumber_cm-1": 2962.0, "relative_intensity": 0.33370797044528644}, {"wavenumber_cm-1": 2973.0, "relative_intensity": 0.288509403685962}, {"wavenumber_cm-1": 2998.0, "relative_intensity": 0.47509937512544803}, {"wavenumber_cm-1": 3049.0, "relative_intensity": 0.10777519823540782}, {"wavenumber_cm-1": 3494.0, "relative_intensity": 0.16261963885017863}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.45545, "integration": 2}, {"shielding_ppm": 28.893666666666665, "integration": 6}, {"shielding_ppm": 30.712366666666668, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 27.1182, "degeneracy": 1}, {"shielding_ppm": 148.4268, "degeneracy": 1}, {"shielding_ppm": 152.6583, "degeneracy": 2}, {"shielding_ppm": 171.0119, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCNC(=O)N(C)C", "CCC(=O)C(=O)N(C)C"]}
{"record_id": "MCB_QM9_A3_A3734A8D4C629ED7", "masked_smiles": "[*:1](C)C(C)(C#N)C#N", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.9058887454496458, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2257, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.436, "equivalent_wavelength_nm": 279.495, "transition_dipole_norm_D": 0.345103}, {"state": 2, "excitation_energy_eV": 6.3774, "equivalent_wavelength_nm": 194.412, "transition_dipole_norm_D": 0.215067}, {"state": 3, "excitation_energy_eV": 6.8403, "equivalent_wavelength_nm": 181.255, "transition_dipole_norm_D": 0.127398}, {"state": 4, "excitation_energy_eV": 6.8919, "equivalent_wavelength_nm": 179.898, "transition_dipole_norm_D": 0.428407}, {"state": 5, "excitation_energy_eV": 6.9456, "equivalent_wavelength_nm": 178.508, "transition_dipole_norm_D": 1.730867}, {"state": 6, "excitation_energy_eV": 7.2367, "equivalent_wavelength_nm": 171.327, "transition_dipole_norm_D": 0.567246}, {"state": 7, "excitation_energy_eV": 7.2806, "equivalent_wavelength_nm": 170.294, "transition_dipole_norm_D": 0.595222}, {"state": 8, "excitation_energy_eV": 7.525, "equivalent_wavelength_nm": 164.763, "transition_dipole_norm_D": 0.343541}, {"state": 9, "excitation_energy_eV": 7.5482, "equivalent_wavelength_nm": 164.257, "transition_dipole_norm_D": 0.063928}, {"state": 10, "excitation_energy_eV": 7.8411, "equivalent_wavelength_nm": 158.121, "transition_dipole_norm_D": 0.202617}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 563.0, "relative_intensity": 0.07222481483237032}, {"wavenumber_cm-1": 627.0, "relative_intensity": 0.05195599058274047}, {"wavenumber_cm-1": 813.0, "relative_intensity": 0.030850692641574765}, {"wavenumber_cm-1": 923.0, "relative_intensity": 0.09836834614732669}, {"wavenumber_cm-1": 1127.0, "relative_intensity": 0.5015792199247837}, {"wavenumber_cm-1": 1163.0, "relative_intensity": 0.08482539749413426}, {"wavenumber_cm-1": 1353.0, "relative_intensity": 0.18040386751396803}, {"wavenumber_cm-1": 1422.0, "relative_intensity": 0.14478962391159148}, {"wavenumber_cm-1": 1766.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2278.0, "relative_intensity": 0.038080712122303975}, {"wavenumber_cm-1": 3046.0, "relative_intensity": 0.042252821215130916}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 627.0, "relative_intensity": 0.08893963388308962}, {"wavenumber_cm-1": 813.0, "relative_intensity": 0.06838114543411178}, {"wavenumber_cm-1": 1055.0, "relative_intensity": 0.04485592041076508}, {"wavenumber_cm-1": 1110.0, "relative_intensity": 0.04348587722289762}, {"wavenumber_cm-1": 1423.0, "relative_intensity": 0.06712199035410847}, {"wavenumber_cm-1": 1766.0, "relative_intensity": 0.04362910721967353}, {"wavenumber_cm-1": 2279.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2941.0, "relative_intensity": 0.7744385355065705}, {"wavenumber_cm-1": 2963.0, "relative_intensity": 0.8150396868299484}, {"wavenumber_cm-1": 2998.0, "relative_intensity": 0.22170466113158724}, {"wavenumber_cm-1": 3046.0, "relative_intensity": 0.9280793597689585}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.02006666666667, "integration": 3}, {"shielding_ppm": 30.134866666666667, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 67.2277, "degeneracy": 2}, {"shielding_ppm": 143.8695, "degeneracy": 1}, {"shielding_ppm": 160.5189, "degeneracy": 1}, {"shielding_ppm": 165.0664, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)C(C)(C#N)C#N", "CNC(C)(C#N)C#N"]}
{"record_id": "MCB_QM9_A3_F185637AA03BDE72", "masked_smiles": "[*:1](C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.729569141203048, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2191, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.2949, "equivalent_wavelength_nm": 288.678, "transition_dipole_norm_D": 0.2893}, {"state": 2, "excitation_energy_eV": 5.2965, "equivalent_wavelength_nm": 234.087, "transition_dipole_norm_D": 0.000508}, {"state": 3, "excitation_energy_eV": 6.3858, "equivalent_wavelength_nm": 194.156, "transition_dipole_norm_D": 2.319881}, {"state": 4, "excitation_energy_eV": 6.8269, "equivalent_wavelength_nm": 181.611, "transition_dipole_norm_D": 0.00509}, {"state": 5, "excitation_energy_eV": 6.9067, "equivalent_wavelength_nm": 179.513, "transition_dipole_norm_D": 1.903446}, {"state": 6, "excitation_energy_eV": 7.4598, "equivalent_wavelength_nm": 166.203, "transition_dipole_norm_D": 0.342419}, {"state": 7, "excitation_energy_eV": 7.8017, "equivalent_wavelength_nm": 158.919, "transition_dipole_norm_D": 1.476547}, {"state": 8, "excitation_energy_eV": 7.865, "equivalent_wavelength_nm": 157.64, "transition_dipole_norm_D": 0.229894}, {"state": 9, "excitation_energy_eV": 8.4159, "equivalent_wavelength_nm": 147.321, "transition_dipole_norm_D": 1.220026}, {"state": 10, "excitation_energy_eV": 8.5181, "equivalent_wavelength_nm": 145.554, "transition_dipole_norm_D": 0.147196}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 507.0, "relative_intensity": 0.05786707496206894}, {"wavenumber_cm-1": 615.0, "relative_intensity": 0.17436379475223152}, {"wavenumber_cm-1": 1116.0, "relative_intensity": 0.711779421862738}, {"wavenumber_cm-1": 1380.0, "relative_intensity": 0.09227590500004929}, {"wavenumber_cm-1": 1450.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1733.0, "relative_intensity": 0.3169824944876124}, {"wavenumber_cm-1": 1798.0, "relative_intensity": 0.9141035148152571}, {"wavenumber_cm-1": 2834.0, "relative_intensity": 0.5014062329913087}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.06917047747409573}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1408.0, "relative_intensity": 0.049819121542410826}, {"wavenumber_cm-1": 1450.0, "relative_intensity": 0.0356685422056715}, {"wavenumber_cm-1": 1798.0, "relative_intensity": 0.05435158252455778}, {"wavenumber_cm-1": 2834.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.34482282063348857}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.3019, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 29.634749999999997, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=CNC=O", "O=CC(=O)C=O"]}
{"record_id": "MCB_QM9_A3_0293945FD5430B3D", "masked_smiles": "[*:1](C)C(=O)OC1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.4359135984682982, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3124, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.8474, "equivalent_wavelength_nm": 181.068, "transition_dipole_norm_D": 0.206769}, {"state": 2, "excitation_energy_eV": 7.0186, "equivalent_wavelength_nm": 176.651, "transition_dipole_norm_D": 0.148104}, {"state": 3, "excitation_energy_eV": 7.5452, "equivalent_wavelength_nm": 164.322, "transition_dipole_norm_D": 1.879752}, {"state": 4, "excitation_energy_eV": 7.6608, "equivalent_wavelength_nm": 161.842, "transition_dipole_norm_D": 2.066856}, {"state": 5, "excitation_energy_eV": 7.7667, "equivalent_wavelength_nm": 159.636, "transition_dipole_norm_D": 0.215056}, {"state": 6, "excitation_energy_eV": 7.9189, "equivalent_wavelength_nm": 156.567, "transition_dipole_norm_D": 1.122343}, {"state": 7, "excitation_energy_eV": 8.0076, "equivalent_wavelength_nm": 154.833, "transition_dipole_norm_D": 1.538967}, {"state": 8, "excitation_energy_eV": 8.0355, "equivalent_wavelength_nm": 154.296, "transition_dipole_norm_D": 0.475215}, {"state": 9, "excitation_energy_eV": 8.1172, "equivalent_wavelength_nm": 152.743, "transition_dipole_norm_D": 1.565932}, {"state": 10, "excitation_energy_eV": 8.4116, "equivalent_wavelength_nm": 147.397, "transition_dipole_norm_D": 1.120758}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 744.0, "relative_intensity": 0.031018880380236254}, {"wavenumber_cm-1": 886.0, "relative_intensity": 0.037736021941907144}, {"wavenumber_cm-1": 967.0, "relative_intensity": 0.08921907669383564}, {"wavenumber_cm-1": 1017.0, "relative_intensity": 0.03604501514970715}, {"wavenumber_cm-1": 1096.0, "relative_intensity": 0.07351846685327683}, {"wavenumber_cm-1": 1138.0, "relative_intensity": 0.17596795120927977}, {"wavenumber_cm-1": 1152.0, "relative_intensity": 0.17292906326447996}, {"wavenumber_cm-1": 1198.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1349.0, "relative_intensity": 0.06844186630359894}, {"wavenumber_cm-1": 1405.0, "relative_intensity": 0.055996945492199864}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.23290194678450932}, {"wavenumber_cm-1": 1512.0, "relative_intensity": 0.44332703609650714}, {"wavenumber_cm-1": 1731.0, "relative_intensity": 0.7344409705819339}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 0.13889613859905228}, {"wavenumber_cm-1": 2972.0, "relative_intensity": 0.06697183489238634}, {"wavenumber_cm-1": 3026.0, "relative_intensity": 0.04038251828783432}, {"wavenumber_cm-1": 3115.0, "relative_intensity": 0.02703257370291506}, {"wavenumber_cm-1": 3512.0, "relative_intensity": 0.07543581928608108}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 886.0, "relative_intensity": 0.05420897396611057}, {"wavenumber_cm-1": 967.0, "relative_intensity": 0.0327380416658873}, {"wavenumber_cm-1": 1197.0, "relative_intensity": 0.12189230164180048}, {"wavenumber_cm-1": 1411.0, "relative_intensity": 0.042761538804056066}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.09424900273663167}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 0.8979779101407398}, {"wavenumber_cm-1": 2972.0, "relative_intensity": 0.45933833309760014}, {"wavenumber_cm-1": 3028.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3070.0, "relative_intensity": 0.383353317526997}, {"wavenumber_cm-1": 3102.0, "relative_intensity": 0.3893521812211716}, {"wavenumber_cm-1": 3512.0, "relative_intensity": 0.29194568842186436}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.592, "integration": 1}, {"shielding_ppm": 28.8586, "integration": 3}, {"shielding_ppm": 31.321324999999998, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 27.0301, "degeneracy": 1}, {"shielding_ppm": 135.9433, "degeneracy": 1}, {"shielding_ppm": 159.7509, "degeneracy": 1}, {"shielding_ppm": 180.38774999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)C(=O)OC1CC1", "CNC(=O)OC1CC1"]}
{"record_id": "MCB_QM9_A3_D6E26BE8568B816E", "masked_smiles": "[*:1](CC#N)CC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.929564246448465, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2357, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.5131, "equivalent_wavelength_nm": 274.721, "transition_dipole_norm_D": 0.036581}, {"state": 2, "excitation_energy_eV": 6.647, "equivalent_wavelength_nm": 186.527, "transition_dipole_norm_D": 0.262982}, {"state": 3, "excitation_energy_eV": 7.0105, "equivalent_wavelength_nm": 176.855, "transition_dipole_norm_D": 0.22845}, {"state": 4, "excitation_energy_eV": 7.082, "equivalent_wavelength_nm": 175.069, "transition_dipole_norm_D": 0.306054}, {"state": 5, "excitation_energy_eV": 7.1243, "equivalent_wavelength_nm": 174.03, "transition_dipole_norm_D": 0.624133}, {"state": 6, "excitation_energy_eV": 7.1468, "equivalent_wavelength_nm": 173.482, "transition_dipole_norm_D": 0.25449}, {"state": 7, "excitation_energy_eV": 7.3858, "equivalent_wavelength_nm": 167.868, "transition_dipole_norm_D": 1.944038}, {"state": 8, "excitation_energy_eV": 7.4004, "equivalent_wavelength_nm": 167.537, "transition_dipole_norm_D": 0.88758}, {"state": 9, "excitation_energy_eV": 7.4991, "equivalent_wavelength_nm": 165.332, "transition_dipole_norm_D": 0.336868}, {"state": 10, "excitation_energy_eV": 7.7244, "equivalent_wavelength_nm": 160.51, "transition_dipole_norm_D": 0.121018}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 687.0, "relative_intensity": 0.07135368199774145}, {"wavenumber_cm-1": 797.0, "relative_intensity": 0.06594838326177715}, {"wavenumber_cm-1": 887.0, "relative_intensity": 0.15649670238333405}, {"wavenumber_cm-1": 1019.0, "relative_intensity": 0.5800180189547836}, {"wavenumber_cm-1": 1077.0, "relative_intensity": 0.0508738450982947}, {"wavenumber_cm-1": 1120.0, "relative_intensity": 0.16614296823912234}, {"wavenumber_cm-1": 1154.0, "relative_intensity": 0.07111194749835392}, {"wavenumber_cm-1": 1288.0, "relative_intensity": 0.442828217212339}, {"wavenumber_cm-1": 1349.0, "relative_intensity": 0.2611982033895274}, {"wavenumber_cm-1": 1403.0, "relative_intensity": 0.1906832082568488}, {"wavenumber_cm-1": 1463.0, "relative_intensity": 0.1557442165138495}, {"wavenumber_cm-1": 1747.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2294.0, "relative_intensity": 0.069237326532872}, {"wavenumber_cm-1": 2895.0, "relative_intensity": 0.21508633769370736}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 0.43615981776911944}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.7075690882133268}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 844.0, "relative_intensity": 0.03407315252711418}, {"wavenumber_cm-1": 1457.0, "relative_intensity": 0.03956219869527004}, {"wavenumber_cm-1": 2294.0, "relative_intensity": 0.3065217840888951}, {"wavenumber_cm-1": 2895.0, "relative_intensity": 0.22274361977932908}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.5449004091261005}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.4320086622927526}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.4753, "integration": 2}, {"shielding_ppm": 29.3697, "integration": 1}, {"shielding_ppm": 29.5597, "integration": 2}, {"shielding_ppm": 30.92155, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 69.5865, "degeneracy": 1}, {"shielding_ppm": 134.0808, "degeneracy": 1}, {"shielding_ppm": 153.3196, "degeneracy": 1}, {"shielding_ppm": 159.9589, "degeneracy": 1}, {"shielding_ppm": 164.90435, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)CNCC#N", "CC(C)CC(=O)CC#N"]}
{"record_id": "MCB_QM9_A3_2B36F250BC153F3E", "masked_smiles": "[*:1](C(N)=O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.1459856977728213, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2059, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.1016, "equivalent_wavelength_nm": 302.283, "transition_dipole_norm_D": 0.09212}, {"state": 2, "excitation_energy_eV": 5.8133, "equivalent_wavelength_nm": 213.277, "transition_dipole_norm_D": 0.333825}, {"state": 3, "excitation_energy_eV": 5.8276, "equivalent_wavelength_nm": 212.753, "transition_dipole_norm_D": 1.249552}, {"state": 4, "excitation_energy_eV": 6.6584, "equivalent_wavelength_nm": 186.207, "transition_dipole_norm_D": 2.016821}, {"state": 5, "excitation_energy_eV": 6.9086, "equivalent_wavelength_nm": 179.464, "transition_dipole_norm_D": 0.203382}, {"state": 6, "excitation_energy_eV": 7.1612, "equivalent_wavelength_nm": 173.133, "transition_dipole_norm_D": 0.677042}, {"state": 7, "excitation_energy_eV": 7.4516, "equivalent_wavelength_nm": 166.386, "transition_dipole_norm_D": 1.481383}, {"state": 8, "excitation_energy_eV": 7.6019, "equivalent_wavelength_nm": 163.096, "transition_dipole_norm_D": 0.523681}, {"state": 9, "excitation_energy_eV": 7.7651, "equivalent_wavelength_nm": 159.669, "transition_dipole_norm_D": 0.295561}, {"state": 10, "excitation_energy_eV": 7.854, "equivalent_wavelength_nm": 157.861, "transition_dipole_norm_D": 0.451272}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 616.0, "relative_intensity": 0.04258838024640541}, {"wavenumber_cm-1": 801.0, "relative_intensity": 0.03450068739351047}, {"wavenumber_cm-1": 896.0, "relative_intensity": 0.05402359367945641}, {"wavenumber_cm-1": 1093.0, "relative_intensity": 0.21465887893830057}, {"wavenumber_cm-1": 1218.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1311.0, "relative_intensity": 0.03867998378383589}, {"wavenumber_cm-1": 1364.0, "relative_intensity": 0.04527478820314636}, {"wavenumber_cm-1": 1461.0, "relative_intensity": 0.031435795690694525}, {"wavenumber_cm-1": 1543.0, "relative_intensity": 0.30446531713598146}, {"wavenumber_cm-1": 1702.0, "relative_intensity": 0.6505490701491011}, {"wavenumber_cm-1": 1733.0, "relative_intensity": 0.5457812245533169}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 0.04735578568573428}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.12170198384504523}, {"wavenumber_cm-1": 3457.0, "relative_intensity": 0.11473889116233721}, {"wavenumber_cm-1": 3587.0, "relative_intensity": 0.1574478735946022}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1346.0, "relative_intensity": 0.04765642315352429}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.057955557257130176}, {"wavenumber_cm-1": 1733.0, "relative_intensity": 0.045047207554701256}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2969.0, "relative_intensity": 0.2769339223427122}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.514359974041693}, {"wavenumber_cm-1": 3457.0, "relative_intensity": 0.42896652850405}, {"wavenumber_cm-1": 3587.0, "relative_intensity": 0.16470702096854714}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.16705, "integration": 2}, {"shielding_ppm": 26.6629, "integration": 1}, {"shielding_ppm": 30.52195, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 27.6559, "degeneracy": 1}, {"shielding_ppm": 113.8364, "degeneracy": 1}, {"shielding_ppm": 165.4403, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)NC(N)=O", "CC(C)OC(=O)C(N)=O", "CC(C)C(=O)C(N)=O"]}
{"record_id": "MCB_QM9_A3_FAB8ED1AC4A795AB", "masked_smiles": "[*:1](C(N)=O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.066568788953829, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2939, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.1294, "equivalent_wavelength_nm": 202.278, "transition_dipole_norm_D": 0.393633}, {"state": 2, "excitation_energy_eV": 6.4526, "equivalent_wavelength_nm": 192.146, "transition_dipole_norm_D": 0.390256}, {"state": 3, "excitation_energy_eV": 6.6839, "equivalent_wavelength_nm": 185.497, "transition_dipole_norm_D": 0.671206}, {"state": 4, "excitation_energy_eV": 6.8665, "equivalent_wavelength_nm": 180.564, "transition_dipole_norm_D": 1.28662}, {"state": 5, "excitation_energy_eV": 7.2296, "equivalent_wavelength_nm": 171.495, "transition_dipole_norm_D": 1.822345}, {"state": 6, "excitation_energy_eV": 7.3819, "equivalent_wavelength_nm": 167.957, "transition_dipole_norm_D": 0.879813}, {"state": 7, "excitation_energy_eV": 7.6872, "equivalent_wavelength_nm": 161.287, "transition_dipole_norm_D": 0.887252}, {"state": 8, "excitation_energy_eV": 7.7849, "equivalent_wavelength_nm": 159.262, "transition_dipole_norm_D": 0.883025}, {"state": 9, "excitation_energy_eV": 7.8513, "equivalent_wavelength_nm": 157.916, "transition_dipole_norm_D": 0.556927}, {"state": 10, "excitation_energy_eV": 7.9286, "equivalent_wavelength_nm": 156.376, "transition_dipole_norm_D": 1.058064}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 633.0, "relative_intensity": 0.024172690161875888}, {"wavenumber_cm-1": 742.0, "relative_intensity": 0.05596105126391688}, {"wavenumber_cm-1": 957.0, "relative_intensity": 0.04581198335468045}, {"wavenumber_cm-1": 1056.0, "relative_intensity": 0.09857410715616388}, {"wavenumber_cm-1": 1272.0, "relative_intensity": 0.5781584487307876}, {"wavenumber_cm-1": 1358.0, "relative_intensity": 0.05877327322392046}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.2658042694219917}, {"wavenumber_cm-1": 1474.0, "relative_intensity": 0.718688582603047}, {"wavenumber_cm-1": 1578.0, "relative_intensity": 0.28455841395917447}, {"wavenumber_cm-1": 1708.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3017.0, "relative_intensity": 0.08987680112660525}, {"wavenumber_cm-1": 3120.0, "relative_intensity": 0.03259853044094162}, {"wavenumber_cm-1": 3452.0, "relative_intensity": 0.08915766809107012}, {"wavenumber_cm-1": 3487.0, "relative_intensity": 0.041279691901681306}, {"wavenumber_cm-1": 3565.0, "relative_intensity": 0.09498124087085735}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 633.0, "relative_intensity": 0.032004749883917966}, {"wavenumber_cm-1": 822.0, "relative_intensity": 0.04351063801025702}, {"wavenumber_cm-1": 889.0, "relative_intensity": 0.056829342761988685}, {"wavenumber_cm-1": 957.0, "relative_intensity": 0.04620248261490186}, {"wavenumber_cm-1": 1056.0, "relative_intensity": 0.041083750582028906}, {"wavenumber_cm-1": 1164.0, "relative_intensity": 0.071484236093497}, {"wavenumber_cm-1": 1216.0, "relative_intensity": 0.0979799596326086}, {"wavenumber_cm-1": 1358.0, "relative_intensity": 0.05263665898698508}, {"wavenumber_cm-1": 1417.0, "relative_intensity": 0.04721138398882438}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.053010356086552655}, {"wavenumber_cm-1": 1708.0, "relative_intensity": 0.05732023966049744}, {"wavenumber_cm-1": 3021.0, "relative_intensity": 0.9992761719658408}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3098.0, "relative_intensity": 0.5071469446699493}, {"wavenumber_cm-1": 3120.0, "relative_intensity": 0.2746171415168238}, {"wavenumber_cm-1": 3452.0, "relative_intensity": 0.6680456791211689}, {"wavenumber_cm-1": 3487.0, "relative_intensity": 0.6810526452641332}, {"wavenumber_cm-1": 3565.0, "relative_intensity": 0.3629730160662834}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.72525, "integration": 2}, {"shielding_ppm": 29.4408, "integration": 1}, {"shielding_ppm": 31.295125, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 26.9306, "degeneracy": 1}, {"shielding_ppm": 162.1389, "degeneracy": 1}, {"shielding_ppm": 177.2323, "degeneracy": 2}]}}, "candidate_completed_smiles": ["NC(=O)C(=O)C1CC1", "NC(=O)NC1CC1", "NC(=O)OC1CC1", "NC(=O)C(=O)OC1CC1"]}
{"record_id": "MCB_QM9_A3_105A590726D5A52A", "masked_smiles": "[*:1](C=O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.2792264144420495, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1807, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.2524, "equivalent_wavelength_nm": 381.208, "transition_dipole_norm_D": 0.067351}, {"state": 2, "excitation_energy_eV": 4.8092, "equivalent_wavelength_nm": 257.806, "transition_dipole_norm_D": 0.203039}, {"state": 3, "excitation_energy_eV": 5.6045, "equivalent_wavelength_nm": 221.223, "transition_dipole_norm_D": 1.383169}, {"state": 4, "excitation_energy_eV": 6.095, "equivalent_wavelength_nm": 203.42, "transition_dipole_norm_D": 0.197424}, {"state": 5, "excitation_energy_eV": 6.9681, "equivalent_wavelength_nm": 177.931, "transition_dipole_norm_D": 0.519173}, {"state": 6, "excitation_energy_eV": 7.0061, "equivalent_wavelength_nm": 176.966, "transition_dipole_norm_D": 0.808501}, {"state": 7, "excitation_energy_eV": 7.1986, "equivalent_wavelength_nm": 172.234, "transition_dipole_norm_D": 0.226668}, {"state": 8, "excitation_energy_eV": 7.6419, "equivalent_wavelength_nm": 162.243, "transition_dipole_norm_D": 1.209226}, {"state": 9, "excitation_energy_eV": 7.7858, "equivalent_wavelength_nm": 159.244, "transition_dipole_norm_D": 0.862415}, {"state": 10, "excitation_energy_eV": 7.9454, "equivalent_wavelength_nm": 156.045, "transition_dipole_norm_D": 0.945903}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 586.0, "relative_intensity": 0.04858891961017349}, {"wavenumber_cm-1": 655.0, "relative_intensity": 0.09693301838592298}, {"wavenumber_cm-1": 817.0, "relative_intensity": 0.14200375429639983}, {"wavenumber_cm-1": 932.0, "relative_intensity": 0.4412706353979128}, {"wavenumber_cm-1": 1092.0, "relative_intensity": 0.3079030061836159}, {"wavenumber_cm-1": 1166.0, "relative_intensity": 0.06033478455545043}, {"wavenumber_cm-1": 1256.0, "relative_intensity": 0.9673998048684935}, {"wavenumber_cm-1": 1334.0, "relative_intensity": 0.08243589341043277}, {"wavenumber_cm-1": 1364.0, "relative_intensity": 0.08767480862764071}, {"wavenumber_cm-1": 1460.0, "relative_intensity": 0.05617803581420515}, {"wavenumber_cm-1": 1710.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1758.0, "relative_intensity": 0.4448159611111825}, {"wavenumber_cm-1": 2850.0, "relative_intensity": 0.31076425682032505}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.09043514464101644}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.2371955818012079}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1341.0, "relative_intensity": 0.03268826550791725}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.059031399079667035}, {"wavenumber_cm-1": 1758.0, "relative_intensity": 0.072313880308114}, {"wavenumber_cm-1": 2850.0, "relative_intensity": 0.5365745173006563}, {"wavenumber_cm-1": 2939.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2969.0, "relative_intensity": 0.2806309502625098}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.5359736982018211}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.0607, "integration": 1}, {"shielding_ppm": 26.6164, "integration": 1}, {"shielding_ppm": 30.52031666666667, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -4.2613, "degeneracy": 1}, {"shielding_ppm": 114.1288, "degeneracy": 1}, {"shielding_ppm": 165.45479999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)C(=O)C=O", "CC(C)CC=O", "CC(C)NC=O", "CC(C)OC(=O)C=O"]}
{"record_id": "MCB_QM9_A3_45356781186D81E9", "masked_smiles": "[*:1](C=O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.8852730463634377, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2757, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5509, "equivalent_wavelength_nm": 223.359, "transition_dipole_norm_D": 0.283662}, {"state": 2, "excitation_energy_eV": 6.7598, "equivalent_wavelength_nm": 183.414, "transition_dipole_norm_D": 1.060874}, {"state": 3, "excitation_energy_eV": 6.8687, "equivalent_wavelength_nm": 180.506, "transition_dipole_norm_D": 1.77424}, {"state": 4, "excitation_energy_eV": 7.2484, "equivalent_wavelength_nm": 171.05, "transition_dipole_norm_D": 1.82228}, {"state": 5, "excitation_energy_eV": 7.7011, "equivalent_wavelength_nm": 160.995, "transition_dipole_norm_D": 0.888209}, {"state": 6, "excitation_energy_eV": 7.8505, "equivalent_wavelength_nm": 157.932, "transition_dipole_norm_D": 0.673053}, {"state": 7, "excitation_energy_eV": 7.875, "equivalent_wavelength_nm": 157.44, "transition_dipole_norm_D": 0.750942}, {"state": 8, "excitation_energy_eV": 7.9316, "equivalent_wavelength_nm": 156.317, "transition_dipole_norm_D": 0.585254}, {"state": 9, "excitation_energy_eV": 8.1173, "equivalent_wavelength_nm": 152.741, "transition_dipole_norm_D": 0.342444}, {"state": 10, "excitation_energy_eV": 8.2815, "equivalent_wavelength_nm": 149.712, "transition_dipole_norm_D": 0.434701}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 511.0, "relative_intensity": 0.08726107196876778}, {"wavenumber_cm-1": 825.0, "relative_intensity": 0.033476210932350606}, {"wavenumber_cm-1": 921.0, "relative_intensity": 0.05222648941931452}, {"wavenumber_cm-1": 1023.0, "relative_intensity": 0.033354871745755174}, {"wavenumber_cm-1": 1105.0, "relative_intensity": 0.09782641752344128}, {"wavenumber_cm-1": 1171.0, "relative_intensity": 0.055720098670997135}, {"wavenumber_cm-1": 1220.0, "relative_intensity": 0.07597263870620719}, {"wavenumber_cm-1": 1350.0, "relative_intensity": 0.07329918619168256}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.4637252117530958}, {"wavenumber_cm-1": 1718.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2828.0, "relative_intensity": 0.3727330888354951}, {"wavenumber_cm-1": 3024.0, "relative_intensity": 0.08268251215450104}, {"wavenumber_cm-1": 3119.0, "relative_intensity": 0.03156515571855987}, {"wavenumber_cm-1": 3475.0, "relative_intensity": 0.06635502119000698}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 712.0, "relative_intensity": 0.03417009985639143}, {"wavenumber_cm-1": 825.0, "relative_intensity": 0.03515112037581725}, {"wavenumber_cm-1": 921.0, "relative_intensity": 0.049879977579456676}, {"wavenumber_cm-1": 969.0, "relative_intensity": 0.04227116974019882}, {"wavenumber_cm-1": 1171.0, "relative_intensity": 0.053890897758866636}, {"wavenumber_cm-1": 1220.0, "relative_intensity": 0.10608631185280801}, {"wavenumber_cm-1": 1350.0, "relative_intensity": 0.0387711062629746}, {"wavenumber_cm-1": 1380.0, "relative_intensity": 0.04047652264189816}, {"wavenumber_cm-1": 1418.0, "relative_intensity": 0.04167791874431776}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.0704258346236161}, {"wavenumber_cm-1": 1718.0, "relative_intensity": 0.046962575598171546}, {"wavenumber_cm-1": 2828.0, "relative_intensity": 0.9951688348042514}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.9524823084072115}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3099.0, "relative_intensity": 0.45455095234806325}, {"wavenumber_cm-1": 3119.0, "relative_intensity": 0.23748553357721472}, {"wavenumber_cm-1": 3475.0, "relative_intensity": 0.5591758421021237}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.3849, "integration": 1}, {"shielding_ppm": 29.3853, "integration": 1}, {"shielding_ppm": 31.269875, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 23.9383, "degeneracy": 1}, {"shielding_ppm": 163.4052, "degeneracy": 1}, {"shielding_ppm": 177.5383, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=CC(=O)C1CC1", "O=CNC1CC1", "O=CC(=O)OC1CC1", "O=CCC1CC1"]}
{"record_id": "MCB_QM9_A3_BA45AF3D599B3BC8", "masked_smiles": "[*:1](C(C)C)[C@H](C#N)CN", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.3262986579202782, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2699, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.2466, "equivalent_wavelength_nm": 198.483, "transition_dipole_norm_D": 0.947807}, {"state": 2, "excitation_energy_eV": 6.6395, "equivalent_wavelength_nm": 186.737, "transition_dipole_norm_D": 0.188962}, {"state": 3, "excitation_energy_eV": 6.7998, "equivalent_wavelength_nm": 182.335, "transition_dipole_norm_D": 0.277737}, {"state": 4, "excitation_energy_eV": 6.8617, "equivalent_wavelength_nm": 180.69, "transition_dipole_norm_D": 0.363194}, {"state": 5, "excitation_energy_eV": 7.3068, "equivalent_wavelength_nm": 169.683, "transition_dipole_norm_D": 0.380934}, {"state": 6, "excitation_energy_eV": 7.3705, "equivalent_wavelength_nm": 168.217, "transition_dipole_norm_D": 0.192949}, {"state": 7, "excitation_energy_eV": 7.4561, "equivalent_wavelength_nm": 166.286, "transition_dipole_norm_D": 0.346228}, {"state": 8, "excitation_energy_eV": 7.476, "equivalent_wavelength_nm": 165.843, "transition_dipole_norm_D": 0.502711}, {"state": 9, "excitation_energy_eV": 7.8081, "equivalent_wavelength_nm": 158.789, "transition_dipole_norm_D": 0.076009}, {"state": 10, "excitation_energy_eV": 7.9587, "equivalent_wavelength_nm": 155.784, "transition_dipole_norm_D": 0.446361}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 807.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 910.0, "relative_intensity": 0.1601188747772007}, {"wavenumber_cm-1": 931.0, "relative_intensity": 0.1276175762384463}, {"wavenumber_cm-1": 1034.0, "relative_intensity": 0.8102075279927303}, {"wavenumber_cm-1": 1081.0, "relative_intensity": 0.2876666441565999}, {"wavenumber_cm-1": 1102.0, "relative_intensity": 0.4307535802485568}, {"wavenumber_cm-1": 1156.0, "relative_intensity": 0.08377122123403301}, {"wavenumber_cm-1": 1180.0, "relative_intensity": 0.08135863005279259}, {"wavenumber_cm-1": 1237.0, "relative_intensity": 0.04529163176569673}, {"wavenumber_cm-1": 1314.0, "relative_intensity": 0.2077242124725107}, {"wavenumber_cm-1": 1377.0, "relative_intensity": 0.18204562023594106}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.07978620351185792}, {"wavenumber_cm-1": 1598.0, "relative_intensity": 0.26825961920906244}, {"wavenumber_cm-1": 2880.0, "relative_intensity": 0.2702789919731964}, {"wavenumber_cm-1": 2898.0, "relative_intensity": 0.16661160099095287}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.2170328992871104}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.48022922807008905}, {"wavenumber_cm-1": 3466.0, "relative_intensity": 0.03313793314785472}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 773.0, "relative_intensity": 0.03192086776376366}, {"wavenumber_cm-1": 1355.0, "relative_intensity": 0.04316506348014717}, {"wavenumber_cm-1": 1448.0, "relative_intensity": 0.07007094246754587}, {"wavenumber_cm-1": 2270.0, "relative_intensity": 0.29174120945216214}, {"wavenumber_cm-1": 2880.0, "relative_intensity": 0.4779707344812072}, {"wavenumber_cm-1": 2899.0, "relative_intensity": 0.317001134367858}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2974.0, "relative_intensity": 0.34289516112796936}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.504327322259507}, {"wavenumber_cm-1": 3388.0, "relative_intensity": 0.4503461505335999}, {"wavenumber_cm-1": 3466.0, "relative_intensity": 0.252444819597253}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.4381, "integration": 1}, {"shielding_ppm": 27.6945, "integration": 1}, {"shielding_ppm": 28.73215, "integration": 2}, {"shielding_ppm": 30.647199999999998, "integration": 6}, {"shielding_ppm": 31.102249999999998, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 63.6776, "degeneracy": 1}, {"shielding_ppm": 113.7778, "degeneracy": 1}, {"shielding_ppm": 118.8381, "degeneracy": 1}, {"shielding_ppm": 137.927, "degeneracy": 1}, {"shielding_ppm": 165.4316, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)O[C@H](C#N)CN", "CC(C)N[C@H](C#N)CN"]}
{"record_id": "MCB_QM9_A3_E9CAE26E473183AA", "masked_smiles": "[*:1](N)CCC1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.7602073929813353, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2787, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.691, "equivalent_wavelength_nm": 217.86, "transition_dipole_norm_D": 0.116658}, {"state": 2, "excitation_energy_eV": 6.6237, "equivalent_wavelength_nm": 187.183, "transition_dipole_norm_D": 1.027027}, {"state": 3, "excitation_energy_eV": 6.9728, "equivalent_wavelength_nm": 177.811, "transition_dipole_norm_D": 0.525117}, {"state": 4, "excitation_energy_eV": 7.4457, "equivalent_wavelength_nm": 166.518, "transition_dipole_norm_D": 0.380114}, {"state": 5, "excitation_energy_eV": 7.4649, "equivalent_wavelength_nm": 166.09, "transition_dipole_norm_D": 0.97869}, {"state": 6, "excitation_energy_eV": 7.6532, "equivalent_wavelength_nm": 162.003, "transition_dipole_norm_D": 0.541991}, {"state": 7, "excitation_energy_eV": 7.7429, "equivalent_wavelength_nm": 160.126, "transition_dipole_norm_D": 1.205967}, {"state": 8, "excitation_energy_eV": 7.8148, "equivalent_wavelength_nm": 158.653, "transition_dipole_norm_D": 0.951049}, {"state": 9, "excitation_energy_eV": 7.8697, "equivalent_wavelength_nm": 157.546, "transition_dipole_norm_D": 1.323865}, {"state": 10, "excitation_energy_eV": 7.9417, "equivalent_wavelength_nm": 156.118, "transition_dipole_norm_D": 1.11365}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 519.0, "relative_intensity": 0.03700999904481177}, {"wavenumber_cm-1": 584.0, "relative_intensity": 0.03410982929483379}, {"wavenumber_cm-1": 803.0, "relative_intensity": 0.03260330959211005}, {"wavenumber_cm-1": 921.0, "relative_intensity": 0.04724985385021218}, {"wavenumber_cm-1": 1015.0, "relative_intensity": 0.046294486609486936}, {"wavenumber_cm-1": 1223.0, "relative_intensity": 0.1699987080811692}, {"wavenumber_cm-1": 1266.0, "relative_intensity": 0.181902000506664}, {"wavenumber_cm-1": 1306.0, "relative_intensity": 0.060622850479683986}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.29507627646292606}, {"wavenumber_cm-1": 1423.0, "relative_intensity": 0.0377303504357299}, {"wavenumber_cm-1": 1566.0, "relative_intensity": 0.36683265433793466}, {"wavenumber_cm-1": 1698.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.13905480562540154}, {"wavenumber_cm-1": 2973.0, "relative_intensity": 0.06314269131470282}, {"wavenumber_cm-1": 3012.0, "relative_intensity": 0.17743888387508872}, {"wavenumber_cm-1": 3099.0, "relative_intensity": 0.07834256337092983}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.11721526311250124}, {"wavenumber_cm-1": 3591.0, "relative_intensity": 0.11280608013104705}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 892.0, "relative_intensity": 0.031171524575063843}, {"wavenumber_cm-1": 1178.0, "relative_intensity": 0.07871343535521545}, {"wavenumber_cm-1": 1422.0, "relative_intensity": 0.06247666434988454}, {"wavenumber_cm-1": 2914.0, "relative_intensity": 0.7251037038444521}, {"wavenumber_cm-1": 2949.0, "relative_intensity": 0.26498286967484536}, {"wavenumber_cm-1": 2973.0, "relative_intensity": 0.11797023909842001}, {"wavenumber_cm-1": 3017.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3085.0, "relative_intensity": 0.3499084611106145}, {"wavenumber_cm-1": 3099.0, "relative_intensity": 0.21562718690955512}, {"wavenumber_cm-1": 3460.0, "relative_intensity": 0.6533861202266522}, {"wavenumber_cm-1": 3591.0, "relative_intensity": 0.2396810458754231}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.38245, "integration": 2}, {"shielding_ppm": 29.616799999999998, "integration": 2}, {"shielding_ppm": 30.2167, "integration": 2}, {"shielding_ppm": 31.3016, "integration": 1}, {"shielding_ppm": 31.5931, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 149.8234, "degeneracy": 1}, {"shielding_ppm": 155.2605, "degeneracy": 1}, {"shielding_ppm": 173.1447, "degeneracy": 1}, {"shielding_ppm": 181.00220000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["NC(=O)OCCC1CC1", "NC(=O)CCC1CC1"]}
{"record_id": "MCB_QM9_A3_E4F05C2D54C8C77F", "masked_smiles": "[*:1](N)C1(CO)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.965401503478864, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2661, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.65, "equivalent_wavelength_nm": 219.441, "transition_dipole_norm_D": 0.16863}, {"state": 2, "excitation_energy_eV": 6.3107, "equivalent_wavelength_nm": 196.467, "transition_dipole_norm_D": 0.078468}, {"state": 3, "excitation_energy_eV": 6.7368, "equivalent_wavelength_nm": 184.04, "transition_dipole_norm_D": 0.599756}, {"state": 4, "excitation_energy_eV": 6.9088, "equivalent_wavelength_nm": 179.458, "transition_dipole_norm_D": 0.346418}, {"state": 5, "excitation_energy_eV": 7.0657, "equivalent_wavelength_nm": 175.473, "transition_dipole_norm_D": 0.566591}, {"state": 6, "excitation_energy_eV": 7.3366, "equivalent_wavelength_nm": 168.994, "transition_dipole_norm_D": 1.78399}, {"state": 7, "excitation_energy_eV": 7.6119, "equivalent_wavelength_nm": 162.882, "transition_dipole_norm_D": 1.669609}, {"state": 8, "excitation_energy_eV": 7.6557, "equivalent_wavelength_nm": 161.95, "transition_dipole_norm_D": 1.695581}, {"state": 9, "excitation_energy_eV": 7.6851, "equivalent_wavelength_nm": 161.331, "transition_dipole_norm_D": 0.685939}, {"state": 10, "excitation_energy_eV": 7.8634, "equivalent_wavelength_nm": 157.673, "transition_dipole_norm_D": 1.169279}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 541.0, "relative_intensity": 0.08080794215993982}, {"wavenumber_cm-1": 582.0, "relative_intensity": 0.40089700183403854}, {"wavenumber_cm-1": 731.0, "relative_intensity": 0.041444248056638384}, {"wavenumber_cm-1": 825.0, "relative_intensity": 0.04138414494397887}, {"wavenumber_cm-1": 993.0, "relative_intensity": 0.12469523922288905}, {"wavenumber_cm-1": 1035.0, "relative_intensity": 0.2993723418599273}, {"wavenumber_cm-1": 1150.0, "relative_intensity": 0.14954288739758}, {"wavenumber_cm-1": 1226.0, "relative_intensity": 0.0665534846498326}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.3992102306254838}, {"wavenumber_cm-1": 1396.0, "relative_intensity": 0.18680063425226295}, {"wavenumber_cm-1": 1567.0, "relative_intensity": 0.32456072655261925}, {"wavenumber_cm-1": 1658.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 0.15196686256958583}, {"wavenumber_cm-1": 2969.0, "relative_intensity": 0.07777226521003888}, {"wavenumber_cm-1": 3020.0, "relative_intensity": 0.05700637472573136}, {"wavenumber_cm-1": 3108.0, "relative_intensity": 0.02636028256253775}, {"wavenumber_cm-1": 3470.0, "relative_intensity": 0.11929040999957007}, {"wavenumber_cm-1": 3593.0, "relative_intensity": 0.355818418143634}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 691.0, "relative_intensity": 0.04347634136028829}, {"wavenumber_cm-1": 825.0, "relative_intensity": 0.043362659615326725}, {"wavenumber_cm-1": 913.0, "relative_intensity": 0.04566204327491198}, {"wavenumber_cm-1": 1052.0, "relative_intensity": 0.04804616105633782}, {"wavenumber_cm-1": 1150.0, "relative_intensity": 0.03259204102371522}, {"wavenumber_cm-1": 1279.0, "relative_intensity": 0.08475456181555546}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.0350242430141816}, {"wavenumber_cm-1": 1434.0, "relative_intensity": 0.045192879714217156}, {"wavenumber_cm-1": 1658.0, "relative_intensity": 0.08669833856421545}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 0.7560173874564985}, {"wavenumber_cm-1": 2969.0, "relative_intensity": 0.3872105748369652}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3088.0, "relative_intensity": 0.46023407111482795}, {"wavenumber_cm-1": 3108.0, "relative_intensity": 0.3145916959791805}, {"wavenumber_cm-1": 3470.0, "relative_intensity": 0.83508355337186}, {"wavenumber_cm-1": 3594.0, "relative_intensity": 0.41752032971909664}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.55125, "integration": 2}, {"shielding_ppm": 28.25155, "integration": 2}, {"shielding_ppm": 28.3732, "integration": 1}, {"shielding_ppm": 31.002775, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 116.9647, "degeneracy": 1}, {"shielding_ppm": 156.6493, "degeneracy": 1}, {"shielding_ppm": 171.3329, "degeneracy": 2}]}}, "candidate_completed_smiles": ["NC(=O)OC1(CO)CC1", "NC(=O)C1(CO)CC1"]}
{"record_id": "MCB_QM9_A3_4C393FCA9E44AE20", "masked_smiles": "[*:1](NCC)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.5990737986590995, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2771, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6996, "equivalent_wavelength_nm": 217.531, "transition_dipole_norm_D": 0.251639}, {"state": 2, "excitation_energy_eV": 6.3898, "equivalent_wavelength_nm": 194.035, "transition_dipole_norm_D": 0.294283}, {"state": 3, "excitation_energy_eV": 6.5147, "equivalent_wavelength_nm": 190.315, "transition_dipole_norm_D": 0.718808}, {"state": 4, "excitation_energy_eV": 7.1215, "equivalent_wavelength_nm": 174.098, "transition_dipole_norm_D": 2.330278}, {"state": 5, "excitation_energy_eV": 7.5044, "equivalent_wavelength_nm": 165.215, "transition_dipole_norm_D": 0.126403}, {"state": 6, "excitation_energy_eV": 7.601, "equivalent_wavelength_nm": 163.116, "transition_dipole_norm_D": 1.404669}, {"state": 7, "excitation_energy_eV": 7.6887, "equivalent_wavelength_nm": 161.255, "transition_dipole_norm_D": 0.198953}, {"state": 8, "excitation_energy_eV": 7.7658, "equivalent_wavelength_nm": 159.654, "transition_dipole_norm_D": 0.906394}, {"state": 9, "excitation_energy_eV": 8.1019, "equivalent_wavelength_nm": 153.031, "transition_dipole_norm_D": 0.58495}, {"state": 10, "excitation_energy_eV": 8.2717, "equivalent_wavelength_nm": 149.89, "transition_dipole_norm_D": 0.698847}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 900.0, "relative_intensity": 0.0469641426117186}, {"wavenumber_cm-1": 1022.0, "relative_intensity": 0.03806404666290333}, {"wavenumber_cm-1": 1073.0, "relative_intensity": 0.04649932739343304}, {"wavenumber_cm-1": 1181.0, "relative_intensity": 0.6461731449418634}, {"wavenumber_cm-1": 1285.0, "relative_intensity": 0.13672649307043738}, {"wavenumber_cm-1": 1335.0, "relative_intensity": 0.09189148078179006}, {"wavenumber_cm-1": 1368.0, "relative_intensity": 0.09113270289229175}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.20469372497106575}, {"wavenumber_cm-1": 1486.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1678.0, "relative_intensity": 0.9386905317547497}, {"wavenumber_cm-1": 2907.0, "relative_intensity": 0.2163446480504107}, {"wavenumber_cm-1": 2926.0, "relative_intensity": 0.41721265507063743}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.41918513752483794}, {"wavenumber_cm-1": 3503.0, "relative_intensity": 0.0919402254823927}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1431.0, "relative_intensity": 0.059812829521371555}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 0.22131599791236795}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.4473031017685683}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.3127441048796181}, {"wavenumber_cm-1": 3503.0, "relative_intensity": 0.14291259230471076}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.1926, "integration": 1}, {"shielding_ppm": 28.306849999999997, "integration": 2}, {"shielding_ppm": 29.8913, "integration": 1}, {"shielding_ppm": 30.69836666666667, "integration": 6}, {"shielding_ppm": 30.808633333333333, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 145.0794, "degeneracy": 1}, {"shielding_ppm": 152.4584, "degeneracy": 1}, {"shielding_ppm": 166.0636, "degeneracy": 2}, {"shielding_ppm": 169.2427, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCNC(=O)C(C)C", "CCNC(=O)OC(C)C"]}
{"record_id": "MCB_QM9_A3_2CD421DF3B64F435", "masked_smiles": "[*:1](C#C)CC1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.2972810999690916, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2371, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.8193, "equivalent_wavelength_nm": 257.266, "transition_dipole_norm_D": 0.073826}, {"state": 2, "excitation_energy_eV": 5.6493, "equivalent_wavelength_nm": 219.468, "transition_dipole_norm_D": 0.163733}, {"state": 3, "excitation_energy_eV": 6.0234, "equivalent_wavelength_nm": 205.838, "transition_dipole_norm_D": 1.983603}, {"state": 4, "excitation_energy_eV": 6.2019, "equivalent_wavelength_nm": 199.913, "transition_dipole_norm_D": 0.452544}, {"state": 5, "excitation_energy_eV": 6.4776, "equivalent_wavelength_nm": 191.405, "transition_dipole_norm_D": 0.052955}, {"state": 6, "excitation_energy_eV": 6.7715, "equivalent_wavelength_nm": 183.097, "transition_dipole_norm_D": 2.005989}, {"state": 7, "excitation_energy_eV": 7.0417, "equivalent_wavelength_nm": 176.071, "transition_dipole_norm_D": 0.051534}, {"state": 8, "excitation_energy_eV": 7.4354, "equivalent_wavelength_nm": 166.749, "transition_dipole_norm_D": 0.207874}, {"state": 9, "excitation_energy_eV": 7.7169, "equivalent_wavelength_nm": 160.666, "transition_dipole_norm_D": 1.327902}, {"state": 10, "excitation_energy_eV": 7.959, "equivalent_wavelength_nm": 155.779, "transition_dipole_norm_D": 0.901825}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 665.0, "relative_intensity": 0.06132899829276573}, {"wavenumber_cm-1": 702.0, "relative_intensity": 0.045666701574342876}, {"wavenumber_cm-1": 741.0, "relative_intensity": 0.04777282631067784}, {"wavenumber_cm-1": 862.0, "relative_intensity": 0.03147437136983345}, {"wavenumber_cm-1": 948.0, "relative_intensity": 0.13826480734830815}, {"wavenumber_cm-1": 1201.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1699.0, "relative_intensity": 0.45648647539219556}, {"wavenumber_cm-1": 2150.0, "relative_intensity": 0.07742782869316683}, {"wavenumber_cm-1": 3021.0, "relative_intensity": 0.039344556673480004}, {"wavenumber_cm-1": 3107.0, "relative_intensity": 0.025454688060085946}, {"wavenumber_cm-1": 3351.0, "relative_intensity": 0.08951787889587574}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 948.0, "relative_intensity": 0.05194995701909792}, {"wavenumber_cm-1": 1000.0, "relative_intensity": 0.045516570101893056}, {"wavenumber_cm-1": 1181.0, "relative_intensity": 0.06018279639199036}, {"wavenumber_cm-1": 1201.0, "relative_intensity": 0.09213005213571192}, {"wavenumber_cm-1": 1394.0, "relative_intensity": 0.04339795769648233}, {"wavenumber_cm-1": 1699.0, "relative_intensity": 0.08675174034256383}, {"wavenumber_cm-1": 2150.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2944.0, "relative_intensity": 0.3952185997645061}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.19610722520599314}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 0.7906780398473249}, {"wavenumber_cm-1": 3043.0, "relative_intensity": 0.37098165980610237}, {"wavenumber_cm-1": 3094.0, "relative_intensity": 0.3450266851144568}, {"wavenumber_cm-1": 3107.0, "relative_intensity": 0.21396572892946983}, {"wavenumber_cm-1": 3351.0, "relative_intensity": 0.10712844304915012}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.920499999999997, "integration": 2}, {"shielding_ppm": 29.5697, "integration": 1}, {"shielding_ppm": 30.7515, "integration": 1}, {"shielding_ppm": 31.4219, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 108.3438, "degeneracy": 1}, {"shielding_ppm": 109.2642, "degeneracy": 1}, {"shielding_ppm": 113.6018, "degeneracy": 1}, {"shielding_ppm": 174.7449, "degeneracy": 1}, {"shielding_ppm": 181.9485, "degeneracy": 2}]}}, "candidate_completed_smiles": ["C#CC(=O)OCC1CC1", "C#CC(=O)CC1CC1"]}
{"record_id": "MCB_QM9_A3_805AE1C24C13E756", "masked_smiles": "[*:1](N)CC(C)(C)O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.8920489194736945, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.298, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9473, "equivalent_wavelength_nm": 178.464, "transition_dipole_norm_D": 0.353855}, {"state": 2, "excitation_energy_eV": 7.06, "equivalent_wavelength_nm": 175.615, "transition_dipole_norm_D": 0.434013}, {"state": 3, "excitation_energy_eV": 7.3834, "equivalent_wavelength_nm": 167.923, "transition_dipole_norm_D": 0.587889}, {"state": 4, "excitation_energy_eV": 7.4126, "equivalent_wavelength_nm": 167.261, "transition_dipole_norm_D": 0.489577}, {"state": 5, "excitation_energy_eV": 7.5048, "equivalent_wavelength_nm": 165.207, "transition_dipole_norm_D": 0.850485}, {"state": 6, "excitation_energy_eV": 7.6868, "equivalent_wavelength_nm": 161.295, "transition_dipole_norm_D": 0.457552}, {"state": 7, "excitation_energy_eV": 7.8971, "equivalent_wavelength_nm": 157.0, "transition_dipole_norm_D": 1.350405}, {"state": 8, "excitation_energy_eV": 8.1262, "equivalent_wavelength_nm": 152.573, "transition_dipole_norm_D": 0.478507}, {"state": 9, "excitation_energy_eV": 8.2498, "equivalent_wavelength_nm": 150.288, "transition_dipole_norm_D": 2.519929}, {"state": 10, "excitation_energy_eV": 8.2911, "equivalent_wavelength_nm": 149.539, "transition_dipole_norm_D": 0.306816}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 755.0, "relative_intensity": 0.05872813312198565}, {"wavenumber_cm-1": 897.0, "relative_intensity": 0.07058334367264679}, {"wavenumber_cm-1": 961.0, "relative_intensity": 0.04562324444196697}, {"wavenumber_cm-1": 1050.0, "relative_intensity": 0.4263732709950329}, {"wavenumber_cm-1": 1146.0, "relative_intensity": 0.1052192333850681}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.9669576883265915}, {"wavenumber_cm-1": 1362.0, "relative_intensity": 0.2814206675261663}, {"wavenumber_cm-1": 1440.0, "relative_intensity": 0.05256430137220339}, {"wavenumber_cm-1": 1561.0, "relative_intensity": 0.3412085995198115}, {"wavenumber_cm-1": 1715.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 0.05702892994859063}, {"wavenumber_cm-1": 2962.0, "relative_intensity": 0.07347497520073419}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.1400698727412334}, {"wavenumber_cm-1": 3485.0, "relative_intensity": 0.1702772334295563}, {"wavenumber_cm-1": 3595.0, "relative_intensity": 0.341663126337153}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 738.0, "relative_intensity": 0.04688986516388392}, {"wavenumber_cm-1": 878.0, "relative_intensity": 0.057364167584971974}, {"wavenumber_cm-1": 1073.0, "relative_intensity": 0.04229338530491045}, {"wavenumber_cm-1": 1437.0, "relative_intensity": 0.10872732445196417}, {"wavenumber_cm-1": 1715.0, "relative_intensity": 0.0366774984889452}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.5899757217337966}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2961.0, "relative_intensity": 0.7969999859379133}, {"wavenumber_cm-1": 2984.0, "relative_intensity": 0.3512001261349895}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.8076456957278751}, {"wavenumber_cm-1": 3013.0, "relative_intensity": 0.8646077444720448}, {"wavenumber_cm-1": 3485.0, "relative_intensity": 0.6806076935673966}, {"wavenumber_cm-1": 3595.0, "relative_intensity": 0.4121241658937636}, {"wavenumber_cm-1": 3611.0, "relative_intensity": 0.30707823778370313}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.7134, "integration": 2}, {"shielding_ppm": 27.90475, "integration": 2}, {"shielding_ppm": 29.3091, "integration": 1}, {"shielding_ppm": 30.693316666666664, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 113.0473, "degeneracy": 1}, {"shielding_ppm": 113.0693, "degeneracy": 1}, {"shielding_ppm": 160.46845, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)(O)CC(N)=O", "CC(C)(O)COC(N)=O"]}
{"record_id": "MCB_QM9_A3_AACEF21B5C0B518C", "masked_smiles": "[*:1](CC#N)N(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.992289104737873, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2609, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.1609, "equivalent_wavelength_nm": 201.244, "transition_dipole_norm_D": 0.195007}, {"state": 2, "excitation_energy_eV": 6.8982, "equivalent_wavelength_nm": 179.734, "transition_dipole_norm_D": 1.096567}, {"state": 3, "excitation_energy_eV": 6.9835, "equivalent_wavelength_nm": 177.539, "transition_dipole_norm_D": 1.870613}, {"state": 4, "excitation_energy_eV": 6.9887, "equivalent_wavelength_nm": 177.407, "transition_dipole_norm_D": 0.177102}, {"state": 5, "excitation_energy_eV": 7.0916, "equivalent_wavelength_nm": 174.832, "transition_dipole_norm_D": 0.889275}, {"state": 6, "excitation_energy_eV": 7.2339, "equivalent_wavelength_nm": 171.393, "transition_dipole_norm_D": 0.057251}, {"state": 7, "excitation_energy_eV": 7.451, "equivalent_wavelength_nm": 166.399, "transition_dipole_norm_D": 0.46182}, {"state": 8, "excitation_energy_eV": 7.5403, "equivalent_wavelength_nm": 164.429, "transition_dipole_norm_D": 3.449289}, {"state": 9, "excitation_energy_eV": 7.7609, "equivalent_wavelength_nm": 159.755, "transition_dipole_norm_D": 0.129092}, {"state": 10, "excitation_energy_eV": 7.886, "equivalent_wavelength_nm": 157.221, "transition_dipole_norm_D": 0.072996}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 727.0, "relative_intensity": 0.03457678540236154}, {"wavenumber_cm-1": 810.0, "relative_intensity": 0.027604665755729008}, {"wavenumber_cm-1": 938.0, "relative_intensity": 0.05631362367152397}, {"wavenumber_cm-1": 962.0, "relative_intensity": 0.05495199312792829}, {"wavenumber_cm-1": 1048.0, "relative_intensity": 0.12681084299543036}, {"wavenumber_cm-1": 1150.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1231.0, "relative_intensity": 0.13056474925520323}, {"wavenumber_cm-1": 1335.0, "relative_intensity": 0.15811447400448903}, {"wavenumber_cm-1": 1386.0, "relative_intensity": 0.2606029571636406}, {"wavenumber_cm-1": 1425.0, "relative_intensity": 0.0921774804580754}, {"wavenumber_cm-1": 1455.0, "relative_intensity": 0.08542710951312213}, {"wavenumber_cm-1": 1491.0, "relative_intensity": 0.12711994844011892}, {"wavenumber_cm-1": 1709.0, "relative_intensity": 0.9558232504059273}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.20081658318177056}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 0.14163642892978542}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 962.0, "relative_intensity": 0.0442963334379455}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.08106118369594686}, {"wavenumber_cm-1": 2295.0, "relative_intensity": 0.3004832068432365}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2954.0, "relative_intensity": 0.7331786070603905}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.14978197526127082}, {"wavenumber_cm-1": 3055.0, "relative_intensity": 0.1136364703371884}, {"wavenumber_cm-1": 3072.0, "relative_intensity": 0.11564246023469707}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.2439, "integration": 2}, {"shielding_ppm": 28.810233333333333, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 66.1574, "degeneracy": 1}, {"shielding_ppm": 134.6829, "degeneracy": 1}, {"shielding_ppm": 151.65564999999998, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CN(C)C(=O)OCC#N", "CN(C)C(=O)CC#N"]}
{"record_id": "MCB_QM9_A3_9B92313F1C8E02FE", "masked_smiles": "[*:1](N)[C@H](C)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.5117282129461205, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.277, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6682, "equivalent_wavelength_nm": 218.736, "transition_dipole_norm_D": 0.253776}, {"state": 2, "excitation_energy_eV": 6.5218, "equivalent_wavelength_nm": 190.107, "transition_dipole_norm_D": 0.913702}, {"state": 3, "excitation_energy_eV": 6.9296, "equivalent_wavelength_nm": 178.92, "transition_dipole_norm_D": 0.515764}, {"state": 4, "excitation_energy_eV": 7.3639, "equivalent_wavelength_nm": 168.368, "transition_dipole_norm_D": 0.715027}, {"state": 5, "excitation_energy_eV": 7.65, "equivalent_wavelength_nm": 162.071, "transition_dipole_norm_D": 0.758184}, {"state": 6, "excitation_energy_eV": 7.8528, "equivalent_wavelength_nm": 157.885, "transition_dipole_norm_D": 1.138439}, {"state": 7, "excitation_energy_eV": 7.9393, "equivalent_wavelength_nm": 156.165, "transition_dipole_norm_D": 1.368014}, {"state": 8, "excitation_energy_eV": 8.0436, "equivalent_wavelength_nm": 154.14, "transition_dipole_norm_D": 1.417059}, {"state": 9, "excitation_energy_eV": 8.192, "equivalent_wavelength_nm": 151.348, "transition_dipole_norm_D": 0.855218}, {"state": 10, "excitation_energy_eV": 8.2606, "equivalent_wavelength_nm": 150.091, "transition_dipole_norm_D": 1.066756}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 570.0, "relative_intensity": 0.043002294916392625}, {"wavenumber_cm-1": 608.0, "relative_intensity": 0.030306873050990373}, {"wavenumber_cm-1": 1076.0, "relative_intensity": 0.0297060512250772}, {"wavenumber_cm-1": 1144.0, "relative_intensity": 0.04356211902674627}, {"wavenumber_cm-1": 1222.0, "relative_intensity": 0.28899176405768107}, {"wavenumber_cm-1": 1265.0, "relative_intensity": 0.061221869784601486}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.20165038234736488}, {"wavenumber_cm-1": 1456.0, "relative_intensity": 0.10137692366928322}, {"wavenumber_cm-1": 1564.0, "relative_intensity": 0.3795661819203971}, {"wavenumber_cm-1": 1695.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2914.0, "relative_intensity": 0.1808279395623303}, {"wavenumber_cm-1": 2933.0, "relative_intensity": 0.17112764060885313}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.2979697564514636}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.34799119028452985}, {"wavenumber_cm-1": 3458.0, "relative_intensity": 0.12603848696731249}, {"wavenumber_cm-1": 3590.0, "relative_intensity": 0.11933186677260547}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1320.0, "relative_intensity": 0.03839162327959024}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.06735670513325676}, {"wavenumber_cm-1": 2893.0, "relative_intensity": 0.2982057452898591}, {"wavenumber_cm-1": 2915.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 0.7771265238811458}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.6082242816855085}, {"wavenumber_cm-1": 2995.0, "relative_intensity": 0.508816363676863}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.2633309390059107}, {"wavenumber_cm-1": 3458.0, "relative_intensity": 0.5853733117572549}, {"wavenumber_cm-1": 3590.0, "relative_intensity": 0.20301267540769233}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.34165, "integration": 2}, {"shielding_ppm": 29.7895, "integration": 1}, {"shielding_ppm": 30.3056, "integration": 1}, {"shielding_ppm": 30.680066666666665, "integration": 3}, {"shielding_ppm": 30.9324, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 134.3534, "degeneracy": 1}, {"shielding_ppm": 152.181, "degeneracy": 1}, {"shielding_ppm": 165.71120000000002, "degeneracy": 2}, {"shielding_ppm": 169.0149, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(C)[C@@H](C)C(N)=O", "CC(C)[C@@H](C)OC(N)=O"]}
{"record_id": "MCB_QM9_A3_DD4C95D9F30BB38C", "masked_smiles": "[*:1](CC#C)N1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.334403954813206, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2441, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.0602, "equivalent_wavelength_nm": 245.018, "transition_dipole_norm_D": 0.531329}, {"state": 2, "excitation_energy_eV": 6.1846, "equivalent_wavelength_nm": 200.472, "transition_dipole_norm_D": 0.478811}, {"state": 3, "excitation_energy_eV": 6.4297, "equivalent_wavelength_nm": 192.83, "transition_dipole_norm_D": 1.727719}, {"state": 4, "excitation_energy_eV": 6.6313, "equivalent_wavelength_nm": 186.968, "transition_dipole_norm_D": 1.118514}, {"state": 5, "excitation_energy_eV": 6.6753, "equivalent_wavelength_nm": 185.736, "transition_dipole_norm_D": 1.253122}, {"state": 6, "excitation_energy_eV": 6.854, "equivalent_wavelength_nm": 180.893, "transition_dipole_norm_D": 0.88184}, {"state": 7, "excitation_energy_eV": 7.0381, "equivalent_wavelength_nm": 176.161, "transition_dipole_norm_D": 0.281568}, {"state": 8, "excitation_energy_eV": 7.2271, "equivalent_wavelength_nm": 171.555, "transition_dipole_norm_D": 0.789952}, {"state": 9, "excitation_energy_eV": 7.2946, "equivalent_wavelength_nm": 169.967, "transition_dipole_norm_D": 0.270088}, {"state": 10, "excitation_energy_eV": 7.4061, "equivalent_wavelength_nm": 167.408, "transition_dipole_norm_D": 0.831844}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 578.0, "relative_intensity": 0.047143294422828705}, {"wavenumber_cm-1": 636.0, "relative_intensity": 0.1755289222884244}, {"wavenumber_cm-1": 653.0, "relative_intensity": 0.16608279868011142}, {"wavenumber_cm-1": 752.0, "relative_intensity": 0.07549044934082598}, {"wavenumber_cm-1": 922.0, "relative_intensity": 0.07495956174279174}, {"wavenumber_cm-1": 1096.0, "relative_intensity": 0.22202143570306107}, {"wavenumber_cm-1": 1132.0, "relative_intensity": 0.09740812428721975}, {"wavenumber_cm-1": 1197.0, "relative_intensity": 0.04723739094117887}, {"wavenumber_cm-1": 1351.0, "relative_intensity": 0.8211984668153202}, {"wavenumber_cm-1": 1477.0, "relative_intensity": 0.07296778369244018}, {"wavenumber_cm-1": 1703.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.11051106857219667}, {"wavenumber_cm-1": 3097.0, "relative_intensity": 0.04387679396344488}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.2145717147922238}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 631.0, "relative_intensity": 0.04687362695011785}, {"wavenumber_cm-1": 793.0, "relative_intensity": 0.031193505771715053}, {"wavenumber_cm-1": 897.0, "relative_intensity": 0.048451865826119225}, {"wavenumber_cm-1": 1133.0, "relative_intensity": 0.0345427685763517}, {"wavenumber_cm-1": 1197.0, "relative_intensity": 0.03642000506245422}, {"wavenumber_cm-1": 1268.0, "relative_intensity": 0.03916202759596931}, {"wavenumber_cm-1": 1351.0, "relative_intensity": 0.04864648726501423}, {"wavenumber_cm-1": 1415.0, "relative_intensity": 0.0402968945804563}, {"wavenumber_cm-1": 1450.0, "relative_intensity": 0.04555569336101897}, {"wavenumber_cm-1": 1703.0, "relative_intensity": 0.05536758208116144}, {"wavenumber_cm-1": 2147.0, "relative_intensity": 0.7090669304629593}, {"wavenumber_cm-1": 2941.0, "relative_intensity": 0.5829023735641733}, {"wavenumber_cm-1": 2989.0, "relative_intensity": 0.3910491084476362}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3086.0, "relative_intensity": 0.40318760979864887}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.11552958820794804}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.4983, "integration": 2}, {"shielding_ppm": 29.517275, "integration": 4}, {"shielding_ppm": 30.1633, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 104.8508, "degeneracy": 1}, {"shielding_ppm": 112.0146, "degeneracy": 1}, {"shielding_ppm": 156.7403, "degeneracy": 1}, {"shielding_ppm": 160.33440000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["C#CCC(=O)N1CC1", "C#CCOC(=O)N1CC1"]}
{"record_id": "MCB_QM9_A3_894BBF79C573C29A", "masked_smiles": "[*:1](NC)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.3193900421722993, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3164, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.819, "equivalent_wavelength_nm": 181.822, "transition_dipole_norm_D": 0.260701}, {"state": 2, "excitation_energy_eV": 7.0866, "equivalent_wavelength_nm": 174.956, "transition_dipole_norm_D": 0.14995}, {"state": 3, "excitation_energy_eV": 7.5497, "equivalent_wavelength_nm": 164.224, "transition_dipole_norm_D": 0.315559}, {"state": 4, "excitation_energy_eV": 7.6017, "equivalent_wavelength_nm": 163.101, "transition_dipole_norm_D": 1.057571}, {"state": 5, "excitation_energy_eV": 7.8364, "equivalent_wavelength_nm": 158.216, "transition_dipole_norm_D": 2.519981}, {"state": 6, "excitation_energy_eV": 7.9845, "equivalent_wavelength_nm": 155.281, "transition_dipole_norm_D": 2.19202}, {"state": 7, "excitation_energy_eV": 7.9922, "equivalent_wavelength_nm": 155.132, "transition_dipole_norm_D": 1.225426}, {"state": 8, "excitation_energy_eV": 8.1512, "equivalent_wavelength_nm": 152.105, "transition_dipole_norm_D": 1.104517}, {"state": 9, "excitation_energy_eV": 8.511, "equivalent_wavelength_nm": 145.675, "transition_dipole_norm_D": 0.231091}, {"state": 10, "excitation_energy_eV": 8.5525, "equivalent_wavelength_nm": 144.968, "transition_dipole_norm_D": 0.177932}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 745.0, "relative_intensity": 0.03461882482766788}, {"wavenumber_cm-1": 882.0, "relative_intensity": 0.04110533044019814}, {"wavenumber_cm-1": 934.0, "relative_intensity": 0.15246150571288156}, {"wavenumber_cm-1": 1112.0, "relative_intensity": 0.511317366443522}, {"wavenumber_cm-1": 1163.0, "relative_intensity": 0.1972464452411066}, {"wavenumber_cm-1": 1205.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1361.0, "relative_intensity": 0.07259280779109893}, {"wavenumber_cm-1": 1404.0, "relative_intensity": 0.07165790995954514}, {"wavenumber_cm-1": 1449.0, "relative_intensity": 0.2592831806124619}, {"wavenumber_cm-1": 1512.0, "relative_intensity": 0.6356841999003547}, {"wavenumber_cm-1": 1714.0, "relative_intensity": 0.8921655455560286}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 0.21072011045594682}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.10648230390674872}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.21728936105058833}, {"wavenumber_cm-1": 3513.0, "relative_intensity": 0.09398082654535675}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1448.0, "relative_intensity": 0.10581304510773844}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 0.753152339813403}, {"wavenumber_cm-1": 2933.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2967.0, "relative_intensity": 0.6055780672969061}, {"wavenumber_cm-1": 3001.0, "relative_intensity": 0.5017488566478536}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 0.129392863336101}, {"wavenumber_cm-1": 3513.0, "relative_intensity": 0.20624468398095153}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.8002, "integration": 1}, {"shielding_ppm": 28.1337, "integration": 1}, {"shielding_ppm": 28.859866666666665, "integration": 3}, {"shielding_ppm": 30.6497, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 116.8115, "degeneracy": 1}, {"shielding_ppm": 159.9285, "degeneracy": 1}, {"shielding_ppm": 164.763, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CNC(=O)C(C)C", "CNC(=O)OC(C)C"]}
{"record_id": "MCB_QM9_A3_F0E40A98082FD2D6", "masked_smiles": "[*:1](NC)C1(C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.6925748266077116, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2786, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.8179, "equivalent_wavelength_nm": 213.108, "transition_dipole_norm_D": 0.112656}, {"state": 2, "excitation_energy_eV": 6.57, "equivalent_wavelength_nm": 188.713, "transition_dipole_norm_D": 0.031928}, {"state": 3, "excitation_energy_eV": 6.714, "equivalent_wavelength_nm": 184.665, "transition_dipole_norm_D": 0.183711}, {"state": 4, "excitation_energy_eV": 7.2243, "equivalent_wavelength_nm": 171.621, "transition_dipole_norm_D": 2.695991}, {"state": 5, "excitation_energy_eV": 7.4782, "equivalent_wavelength_nm": 165.794, "transition_dipole_norm_D": 0.612758}, {"state": 6, "excitation_energy_eV": 7.5323, "equivalent_wavelength_nm": 164.603, "transition_dipole_norm_D": 2.447217}, {"state": 7, "excitation_energy_eV": 7.6136, "equivalent_wavelength_nm": 162.846, "transition_dipole_norm_D": 0.637961}, {"state": 8, "excitation_energy_eV": 7.6455, "equivalent_wavelength_nm": 162.166, "transition_dipole_norm_D": 1.477884}, {"state": 9, "excitation_energy_eV": 7.893, "equivalent_wavelength_nm": 157.081, "transition_dipole_norm_D": 0.301372}, {"state": 10, "excitation_energy_eV": 7.9348, "equivalent_wavelength_nm": 156.254, "transition_dipole_norm_D": 0.660156}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 759.0, "relative_intensity": 0.051779896571477066}, {"wavenumber_cm-1": 854.0, "relative_intensity": 0.06230789746625099}, {"wavenumber_cm-1": 926.0, "relative_intensity": 0.03609691699385342}, {"wavenumber_cm-1": 1031.0, "relative_intensity": 0.10536338623566925}, {"wavenumber_cm-1": 1127.0, "relative_intensity": 0.2098935393995513}, {"wavenumber_cm-1": 1183.0, "relative_intensity": 0.5065913344025026}, {"wavenumber_cm-1": 1283.0, "relative_intensity": 0.23655917441624222}, {"wavenumber_cm-1": 1394.0, "relative_intensity": 0.12270184471288521}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.4229402746808745}, {"wavenumber_cm-1": 1511.0, "relative_intensity": 0.9082440020596861}, {"wavenumber_cm-1": 1662.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.38901207583604064}, {"wavenumber_cm-1": 2965.0, "relative_intensity": 0.2510490341704951}, {"wavenumber_cm-1": 2987.0, "relative_intensity": 0.12978629829592817}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 0.176758262814158}, {"wavenumber_cm-1": 3526.0, "relative_intensity": 0.11725763299293587}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 759.0, "relative_intensity": 0.05096299499185765}, {"wavenumber_cm-1": 820.0, "relative_intensity": 0.04935072860746492}, {"wavenumber_cm-1": 1032.0, "relative_intensity": 0.047552752211756234}, {"wavenumber_cm-1": 1283.0, "relative_intensity": 0.10729402818647332}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.12724723900821472}, {"wavenumber_cm-1": 1662.0, "relative_intensity": 0.03384531169991335}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 0.7542101028445191}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.9868637226416027}, {"wavenumber_cm-1": 2967.0, "relative_intensity": 0.5476013296603399}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.3214940062626483}, {"wavenumber_cm-1": 3024.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3108.0, "relative_intensity": 0.30331929762138143}, {"wavenumber_cm-1": 3526.0, "relative_intensity": 0.26213198673477334}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.7985, "integration": 1}, {"shielding_ppm": 28.805966666666666, "integration": 3}, {"shielding_ppm": 30.6427, "integration": 3}, {"shielding_ppm": 30.972075, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 161.6145, "degeneracy": 1}, {"shielding_ppm": 164.0651, "degeneracy": 1}, {"shielding_ppm": 167.6499, "degeneracy": 1}, {"shielding_ppm": 168.09244999999999, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CNC(=O)C1(C)CC1", "CNC(=O)OC1(C)CC1"]}
{"record_id": "MCB_QM9_A3_3B32A784772837ED", "masked_smiles": "[*:1](C#N)C1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.121760413672763, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2057, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.9097, "equivalent_wavelength_nm": 317.119, "transition_dipole_norm_D": 0.331345}, {"state": 2, "excitation_energy_eV": 5.6127, "equivalent_wavelength_nm": 220.899, "transition_dipole_norm_D": 0.417666}, {"state": 3, "excitation_energy_eV": 5.7843, "equivalent_wavelength_nm": 214.346, "transition_dipole_norm_D": 0.979822}, {"state": 4, "excitation_energy_eV": 5.9777, "equivalent_wavelength_nm": 207.411, "transition_dipole_norm_D": 0.909768}, {"state": 5, "excitation_energy_eV": 6.4658, "equivalent_wavelength_nm": 191.754, "transition_dipole_norm_D": 1.056679}, {"state": 6, "excitation_energy_eV": 6.6438, "equivalent_wavelength_nm": 186.616, "transition_dipole_norm_D": 1.590655}, {"state": 7, "excitation_energy_eV": 6.9107, "equivalent_wavelength_nm": 179.409, "transition_dipole_norm_D": 1.128707}, {"state": 8, "excitation_energy_eV": 7.1332, "equivalent_wavelength_nm": 173.813, "transition_dipole_norm_D": 0.512722}, {"state": 9, "excitation_energy_eV": 7.2382, "equivalent_wavelength_nm": 171.291, "transition_dipole_norm_D": 1.069449}, {"state": 10, "excitation_energy_eV": 7.7698, "equivalent_wavelength_nm": 159.572, "transition_dipole_norm_D": 0.163946}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 679.0, "relative_intensity": 0.030921221255730963}, {"wavenumber_cm-1": 834.0, "relative_intensity": 0.10059519753410537}, {"wavenumber_cm-1": 880.0, "relative_intensity": 0.044460828023343585}, {"wavenumber_cm-1": 962.0, "relative_intensity": 0.22264963225962162}, {"wavenumber_cm-1": 988.0, "relative_intensity": 0.11881768215082084}, {"wavenumber_cm-1": 1072.0, "relative_intensity": 0.23538934017699584}, {"wavenumber_cm-1": 1099.0, "relative_intensity": 0.37758525026389594}, {"wavenumber_cm-1": 1183.0, "relative_intensity": 0.06274914203825833}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.08448669287001112}, {"wavenumber_cm-1": 1323.0, "relative_intensity": 0.1279309194485171}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.03458228656553048}, {"wavenumber_cm-1": 1706.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2254.0, "relative_intensity": 0.11372928334387378}, {"wavenumber_cm-1": 2958.0, "relative_intensity": 0.3594385332422688}, {"wavenumber_cm-1": 3022.0, "relative_intensity": 0.2375854244408411}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 679.0, "relative_intensity": 0.034677710344173496}, {"wavenumber_cm-1": 962.0, "relative_intensity": 0.11111682435675288}, {"wavenumber_cm-1": 1323.0, "relative_intensity": 0.03338509376407332}, {"wavenumber_cm-1": 1441.0, "relative_intensity": 0.053991407438698874}, {"wavenumber_cm-1": 1706.0, "relative_intensity": 0.15288105648870584}, {"wavenumber_cm-1": 2254.0, "relative_intensity": 0.509603964626715}, {"wavenumber_cm-1": 2958.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2968.0, "relative_intensity": 0.8764846049672378}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.47319551124246373}, {"wavenumber_cm-1": 3016.0, "relative_intensity": 0.47577277227022247}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.2258, "integration": 1}, {"shielding_ppm": 29.484475, "integration": 4}, {"shielding_ppm": 29.88785, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 68.9271, "degeneracy": 1}, {"shielding_ppm": 135.3267, "degeneracy": 1}, {"shielding_ppm": 160.84285, "degeneracy": 2}, {"shielding_ppm": 167.9952, "degeneracy": 1}]}}, "candidate_completed_smiles": ["N#CC(=O)C1CCC1", "N#CC(=O)OC1CCC1"]}
{"record_id": "MCB_QM9_A3_43E2D244483F435E", "masked_smiles": "[*:1](CC)CC", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.9230085074757721, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2862, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.8555, "equivalent_wavelength_nm": 211.74, "transition_dipole_norm_D": 0.20419}, {"state": 2, "excitation_energy_eV": 7.4983, "equivalent_wavelength_nm": 165.35, "transition_dipole_norm_D": 0.944951}, {"state": 3, "excitation_energy_eV": 7.8007, "equivalent_wavelength_nm": 158.94, "transition_dipole_norm_D": 1.928563}, {"state": 4, "excitation_energy_eV": 8.1344, "equivalent_wavelength_nm": 152.42, "transition_dipole_norm_D": 0.319053}, {"state": 5, "excitation_energy_eV": 8.2008, "equivalent_wavelength_nm": 151.185, "transition_dipole_norm_D": 0.443598}, {"state": 6, "excitation_energy_eV": 8.357, "equivalent_wavelength_nm": 148.36, "transition_dipole_norm_D": 0.018529}, {"state": 7, "excitation_energy_eV": 8.783, "equivalent_wavelength_nm": 141.164, "transition_dipole_norm_D": 1.319548}, {"state": 8, "excitation_energy_eV": 8.7915, "equivalent_wavelength_nm": 141.027, "transition_dipole_norm_D": 0.152512}, {"state": 9, "excitation_energy_eV": 8.9287, "equivalent_wavelength_nm": 138.86, "transition_dipole_norm_D": 0.753434}, {"state": 10, "excitation_energy_eV": 9.1202, "equivalent_wavelength_nm": 135.945, "transition_dipole_norm_D": 0.630851}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 845.0, "relative_intensity": 0.026156117096727764}, {"wavenumber_cm-1": 1009.0, "relative_intensity": 0.08191306025728634}, {"wavenumber_cm-1": 1064.0, "relative_intensity": 0.09161853659090813}, {"wavenumber_cm-1": 1161.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1331.0, "relative_intensity": 0.12991627625272475}, {"wavenumber_cm-1": 1449.0, "relative_intensity": 0.0467095669656785}, {"wavenumber_cm-1": 1727.0, "relative_intensity": 0.4817403343034919}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 0.11435403379982918}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.17549594204238825}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1448.0, "relative_intensity": 0.06987349446076202}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2959.0, "relative_intensity": 0.31252373499057867}, {"wavenumber_cm-1": 2980.0, "relative_intensity": 0.2919464084839121}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.3975524751330229}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.754800000000003, "integration": 2}, {"shielding_ppm": 29.41155, "integration": 2}, {"shielding_ppm": 30.567400000000003, "integration": 3}, {"shielding_ppm": 30.749799999999997, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 123.99, "degeneracy": 1}, {"shielding_ppm": 157.1673, "degeneracy": 1}, {"shielding_ppm": 172.0834, "degeneracy": 1}, {"shielding_ppm": 177.4201, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCOC(=O)CC", "CCC(=O)CC", "CCOCC"]}
{"record_id": "MCB_QM9_A3_AB494D4F810488A4", "masked_smiles": "[*:1](C(C)C)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.294890044864905, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3224, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.7555, "equivalent_wavelength_nm": 183.531, "transition_dipole_norm_D": 0.476951}, {"state": 2, "excitation_energy_eV": 7.5808, "equivalent_wavelength_nm": 163.55, "transition_dipole_norm_D": 0.144985}, {"state": 3, "excitation_energy_eV": 7.6783, "equivalent_wavelength_nm": 161.474, "transition_dipole_norm_D": 0.342942}, {"state": 4, "excitation_energy_eV": 7.8379, "equivalent_wavelength_nm": 158.185, "transition_dipole_norm_D": 0.729123}, {"state": 5, "excitation_energy_eV": 8.2032, "equivalent_wavelength_nm": 151.141, "transition_dipole_norm_D": 0.078812}, {"state": 6, "excitation_energy_eV": 8.3276, "equivalent_wavelength_nm": 148.883, "transition_dipole_norm_D": 0.128421}, {"state": 7, "excitation_energy_eV": 8.6304, "equivalent_wavelength_nm": 143.66, "transition_dipole_norm_D": 0.397673}, {"state": 8, "excitation_energy_eV": 8.7196, "equivalent_wavelength_nm": 142.19, "transition_dipole_norm_D": 1.437694}, {"state": 9, "excitation_energy_eV": 8.7997, "equivalent_wavelength_nm": 140.896, "transition_dipole_norm_D": 0.563474}, {"state": 10, "excitation_energy_eV": 8.944, "equivalent_wavelength_nm": 138.623, "transition_dipole_norm_D": 1.135468}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 875.0, "relative_intensity": 0.04364119455907248}, {"wavenumber_cm-1": 995.0, "relative_intensity": 0.620213008198158}, {"wavenumber_cm-1": 1092.0, "relative_intensity": 0.6003626105403824}, {"wavenumber_cm-1": 1151.0, "relative_intensity": 0.2855066291474729}, {"wavenumber_cm-1": 1314.0, "relative_intensity": 0.2749064291184251}, {"wavenumber_cm-1": 1356.0, "relative_intensity": 0.23502667292833596}, {"wavenumber_cm-1": 1371.0, "relative_intensity": 0.21806508722858836}, {"wavenumber_cm-1": 1458.0, "relative_intensity": 0.09291777056235012}, {"wavenumber_cm-1": 2880.0, "relative_intensity": 0.27669281128063244}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.36983569106974495}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1438.0, "relative_intensity": 0.05566102089358585}, {"wavenumber_cm-1": 2881.0, "relative_intensity": 0.1970119582917181}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2996.0, "relative_intensity": 0.5523503327554358}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.144, "integration": 2}, {"shielding_ppm": 30.755475, "integration": 12}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 116.51044999999999, "degeneracy": 2}, {"shielding_ppm": 164.267225, "degeneracy": 4}]}}, "candidate_completed_smiles": ["CC(C)OC(=O)C(C)C", "CC(C)C(=O)C(C)C", "CC(C)OC(C)C"]}
{"record_id": "MCB_QM9_A3_88C97FE31AD8F75C", "masked_smiles": "[*:1](CCC)CCC", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.9963114386863682, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3396, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9627, "equivalent_wavelength_nm": 178.069, "transition_dipole_norm_D": 0.996782}, {"state": 2, "excitation_energy_eV": 7.3681, "equivalent_wavelength_nm": 168.272, "transition_dipole_norm_D": 0.0}, {"state": 3, "excitation_energy_eV": 7.5803, "equivalent_wavelength_nm": 163.561, "transition_dipole_norm_D": 0.501922}, {"state": 4, "excitation_energy_eV": 8.2448, "equivalent_wavelength_nm": 150.379, "transition_dipole_norm_D": 1.068935}, {"state": 5, "excitation_energy_eV": 8.2557, "equivalent_wavelength_nm": 150.18, "transition_dipole_norm_D": 1.272001}, {"state": 6, "excitation_energy_eV": 8.6637, "equivalent_wavelength_nm": 143.108, "transition_dipole_norm_D": 0.888378}, {"state": 7, "excitation_energy_eV": 8.8422, "equivalent_wavelength_nm": 140.219, "transition_dipole_norm_D": 0.000359}, {"state": 8, "excitation_energy_eV": 8.8499, "equivalent_wavelength_nm": 140.097, "transition_dipole_norm_D": 0.488444}, {"state": 9, "excitation_energy_eV": 8.8977, "equivalent_wavelength_nm": 139.344, "transition_dipole_norm_D": 0.887}, {"state": 10, "excitation_energy_eV": 8.9706, "equivalent_wavelength_nm": 138.212, "transition_dipole_norm_D": 0.000359}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 895.0, "relative_intensity": 0.029563131581249555}, {"wavenumber_cm-1": 955.0, "relative_intensity": 0.08868623049081856}, {"wavenumber_cm-1": 1096.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1289.0, "relative_intensity": 0.05252929316442178}, {"wavenumber_cm-1": 1361.0, "relative_intensity": 0.1208524786947874}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.09210468126013444}, {"wavenumber_cm-1": 2851.0, "relative_intensity": 0.47972723176726895}, {"wavenumber_cm-1": 2865.0, "relative_intensity": 0.5077345036782152}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.33266137040195937}, {"wavenumber_cm-1": 2984.0, "relative_intensity": 0.7476726635916466}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1275.0, "relative_intensity": 0.07319493479318818}, {"wavenumber_cm-1": 1447.0, "relative_intensity": 0.13359818173897503}, {"wavenumber_cm-1": 2850.0, "relative_intensity": 0.5625374758161028}, {"wavenumber_cm-1": 2866.0, "relative_intensity": 0.41319158030328235}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2958.0, "relative_intensity": 0.5585913521675935}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.5133377909845619}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.48905, "integration": 4}, {"shielding_ppm": 30.10765, "integration": 4}, {"shielding_ppm": 30.92696666666667, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 111.0075, "degeneracy": 2}, {"shielding_ppm": 160.0135, "degeneracy": 2}, {"shielding_ppm": 176.053, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CCCC(=O)CCC", "CCCOCCC", "CCCOC(=O)CCC"]}
{"record_id": "MCB_QM9_A3_6156F4D256F86771", "masked_smiles": "[*:1](CC#N)CC#N", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 6.218793337675974, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2383, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.5781, "equivalent_wavelength_nm": 270.82, "transition_dipole_norm_D": 0.014746}, {"state": 2, "excitation_energy_eV": 6.7077, "equivalent_wavelength_nm": 184.839, "transition_dipole_norm_D": 0.547384}, {"state": 3, "excitation_energy_eV": 6.7694, "equivalent_wavelength_nm": 183.154, "transition_dipole_norm_D": 0.011188}, {"state": 4, "excitation_energy_eV": 6.7851, "equivalent_wavelength_nm": 182.73, "transition_dipole_norm_D": 1.029682}, {"state": 5, "excitation_energy_eV": 6.8933, "equivalent_wavelength_nm": 179.862, "transition_dipole_norm_D": 0.572014}, {"state": 6, "excitation_energy_eV": 6.9708, "equivalent_wavelength_nm": 177.862, "transition_dipole_norm_D": 0.147694}, {"state": 7, "excitation_energy_eV": 7.3617, "equivalent_wavelength_nm": 168.418, "transition_dipole_norm_D": 0.040172}, {"state": 8, "excitation_energy_eV": 7.425, "equivalent_wavelength_nm": 166.982, "transition_dipole_norm_D": 1.335187}, {"state": 9, "excitation_energy_eV": 7.5792, "equivalent_wavelength_nm": 163.585, "transition_dipole_norm_D": 0.108555}, {"state": 10, "excitation_energy_eV": 7.6393, "equivalent_wavelength_nm": 162.298, "transition_dipole_norm_D": 0.03254}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 695.0, "relative_intensity": 0.05420156278121319}, {"wavenumber_cm-1": 871.0, "relative_intensity": 0.3635511812647171}, {"wavenumber_cm-1": 1021.0, "relative_intensity": 0.7095594406899547}, {"wavenumber_cm-1": 1284.0, "relative_intensity": 0.28838535695253636}, {"wavenumber_cm-1": 1306.0, "relative_intensity": 0.49430649314394964}, {"wavenumber_cm-1": 1399.0, "relative_intensity": 0.23815312531152402}, {"wavenumber_cm-1": 1774.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2299.0, "relative_intensity": 0.06409726779117017}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.11302993526415925}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 848.0, "relative_intensity": 0.06041692747608555}, {"wavenumber_cm-1": 1284.0, "relative_intensity": 0.10639628471945087}, {"wavenumber_cm-1": 1399.0, "relative_intensity": 0.059487790170849555}, {"wavenumber_cm-1": 1774.0, "relative_intensity": 0.06820991985437445}, {"wavenumber_cm-1": 2299.0, "relative_intensity": 0.9228271801646523}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2965.0, "relative_intensity": 0.4560641970085788}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.4735, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 71.5469, "degeneracy": 2}, {"shielding_ppm": 154.3245, "degeneracy": 2}]}}, "candidate_completed_smiles": ["N#CCCCC#N", "N#CCC(=O)CC#N", "N#CCOC(=O)CC#N", "N#CCOCC#N"]}
{"record_id": "MCB_QM9_A3_770563210BBD880C", "masked_smiles": "[*:1](C=O)C1CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.5016767156540143, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.154, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 2.6089, "equivalent_wavelength_nm": 475.236, "transition_dipole_norm_D": 0.183804}, {"state": 2, "excitation_energy_eV": 4.2849, "equivalent_wavelength_nm": 289.351, "transition_dipole_norm_D": 0.232206}, {"state": 3, "excitation_energy_eV": 5.1449, "equivalent_wavelength_nm": 240.985, "transition_dipole_norm_D": 0.513635}, {"state": 4, "excitation_energy_eV": 5.2478, "equivalent_wavelength_nm": 236.259, "transition_dipole_norm_D": 0.973907}, {"state": 5, "excitation_energy_eV": 5.6293, "equivalent_wavelength_nm": 220.248, "transition_dipole_norm_D": 0.405242}, {"state": 6, "excitation_energy_eV": 5.9159, "equivalent_wavelength_nm": 209.578, "transition_dipole_norm_D": 0.059487}, {"state": 7, "excitation_energy_eV": 6.3501, "equivalent_wavelength_nm": 195.248, "transition_dipole_norm_D": 1.156275}, {"state": 8, "excitation_energy_eV": 7.1595, "equivalent_wavelength_nm": 173.174, "transition_dipole_norm_D": 0.644445}, {"state": 9, "excitation_energy_eV": 7.2193, "equivalent_wavelength_nm": 171.74, "transition_dipole_norm_D": 0.493113}, {"state": 10, "excitation_energy_eV": 7.3736, "equivalent_wavelength_nm": 168.146, "transition_dipole_norm_D": 0.585473}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 539.0, "relative_intensity": 0.18827532254559232}, {"wavenumber_cm-1": 581.0, "relative_intensity": 0.174203294566942}, {"wavenumber_cm-1": 631.0, "relative_intensity": 0.17868468043282779}, {"wavenumber_cm-1": 886.0, "relative_intensity": 0.08400005159876572}, {"wavenumber_cm-1": 1129.0, "relative_intensity": 0.1607494374068839}, {"wavenumber_cm-1": 1189.0, "relative_intensity": 0.0800738755793783}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.09509193212154876}, {"wavenumber_cm-1": 1337.0, "relative_intensity": 0.2096576709588116}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.046582438334774615}, {"wavenumber_cm-1": 1707.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1737.0, "relative_intensity": 0.9902681579570368}, {"wavenumber_cm-1": 2828.0, "relative_intensity": 0.7957615012083156}, {"wavenumber_cm-1": 2954.0, "relative_intensity": 0.6554256625590326}, {"wavenumber_cm-1": 3018.0, "relative_intensity": 0.39928381816812714}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 915.0, "relative_intensity": 0.07162371170890643}, {"wavenumber_cm-1": 978.0, "relative_intensity": 0.07809566034841214}, {"wavenumber_cm-1": 1441.0, "relative_intensity": 0.05378594701776508}, {"wavenumber_cm-1": 1707.0, "relative_intensity": 0.06728389858442074}, {"wavenumber_cm-1": 1737.0, "relative_intensity": 0.06899824583453767}, {"wavenumber_cm-1": 2828.0, "relative_intensity": 0.8175549497979036}, {"wavenumber_cm-1": 2954.0, "relative_intensity": 0.9622483233284087}, {"wavenumber_cm-1": 2962.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2995.0, "relative_intensity": 0.45991600442581243}, {"wavenumber_cm-1": 3012.0, "relative_intensity": 0.4263379788238464}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.2028, "integration": 1}, {"shielding_ppm": 27.5819, "integration": 1}, {"shielding_ppm": 29.593625, "integration": 4}, {"shielding_ppm": 29.85455, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -8.7536, "degeneracy": 1}, {"shielding_ppm": 146.4637, "degeneracy": 1}, {"shielding_ppm": 160.62130000000002, "degeneracy": 2}, {"shielding_ppm": 167.1022, "degeneracy": 1}]}}, "candidate_completed_smiles": ["O=CC(=O)OC1CCC1", "O=COC1CCC1", "O=CC(=O)C1CCC1", "O=CCC1CCC1"]}
{"record_id": "MCB_QM9_A3_92EF44C16081DC55", "masked_smiles": "[*:1](CO)C(C)(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.654374457352602, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.273, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.0098, "equivalent_wavelength_nm": 206.303, "transition_dipole_norm_D": 0.178436}, {"state": 2, "excitation_energy_eV": 6.3904, "equivalent_wavelength_nm": 194.016, "transition_dipole_norm_D": 1.149186}, {"state": 3, "excitation_energy_eV": 7.4473, "equivalent_wavelength_nm": 166.482, "transition_dipole_norm_D": 0.185494}, {"state": 4, "excitation_energy_eV": 7.7527, "equivalent_wavelength_nm": 159.924, "transition_dipole_norm_D": 0.033109}, {"state": 5, "excitation_energy_eV": 7.7664, "equivalent_wavelength_nm": 159.642, "transition_dipole_norm_D": 0.456403}, {"state": 6, "excitation_energy_eV": 7.8788, "equivalent_wavelength_nm": 157.364, "transition_dipole_norm_D": 2.19723}, {"state": 7, "excitation_energy_eV": 7.9875, "equivalent_wavelength_nm": 155.223, "transition_dipole_norm_D": 0.141422}, {"state": 8, "excitation_energy_eV": 8.4269, "equivalent_wavelength_nm": 147.129, "transition_dipole_norm_D": 0.683814}, {"state": 9, "excitation_energy_eV": 8.4403, "equivalent_wavelength_nm": 146.895, "transition_dipole_norm_D": 0.14589}, {"state": 10, "excitation_energy_eV": 8.5127, "equivalent_wavelength_nm": 145.646, "transition_dipole_norm_D": 0.387807}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 568.0, "relative_intensity": 0.09934361119957417}, {"wavenumber_cm-1": 696.0, "relative_intensity": 0.06092858686902681}, {"wavenumber_cm-1": 812.0, "relative_intensity": 0.1374428991158239}, {"wavenumber_cm-1": 1067.0, "relative_intensity": 0.8015151937950916}, {"wavenumber_cm-1": 1149.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1223.0, "relative_intensity": 0.44067073574117643}, {"wavenumber_cm-1": 1257.0, "relative_intensity": 0.9773504685219275}, {"wavenumber_cm-1": 1359.0, "relative_intensity": 0.15240686358260852}, {"wavenumber_cm-1": 1400.0, "relative_intensity": 0.11369320014880885}, {"wavenumber_cm-1": 1448.0, "relative_intensity": 0.07721672091592162}, {"wavenumber_cm-1": 1475.0, "relative_intensity": 0.06121201279751861}, {"wavenumber_cm-1": 1705.0, "relative_intensity": 0.838840760095356}, {"wavenumber_cm-1": 2912.0, "relative_intensity": 0.1326697585304887}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 0.21001910036688012}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.25997839581575455}, {"wavenumber_cm-1": 3576.0, "relative_intensity": 0.27534566350662315}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1443.0, "relative_intensity": 0.09044771005748799}, {"wavenumber_cm-1": 2912.0, "relative_intensity": 0.335412122908504}, {"wavenumber_cm-1": 2943.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3008.0, "relative_intensity": 0.4469221304938439}, {"wavenumber_cm-1": 3034.0, "relative_intensity": 0.19467081860126342}, {"wavenumber_cm-1": 3576.0, "relative_intensity": 0.1105758216503828}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.69545, "integration": 2}, {"shielding_ppm": 29.6885, "integration": 1}, {"shielding_ppm": 30.30792222222222, "integration": 9}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 101.4631, "degeneracy": 1}, {"shielding_ppm": 123.8058, "degeneracy": 1}, {"shielding_ppm": 159.4403, "degeneracy": 3}]}}, "candidate_completed_smiles": ["CC(C)(C)CCO", "CC(C)(C)OC(=O)CO", "CC(C)(C)C(=O)CO"]}
{"record_id": "MCB_QM9_A3_83038E6D6357A2A6", "masked_smiles": "[*:1](NC=O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.106193519265747, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.281, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6818, "equivalent_wavelength_nm": 218.213, "transition_dipole_norm_D": 0.257594}, {"state": 2, "excitation_energy_eV": 6.775, "equivalent_wavelength_nm": 183.003, "transition_dipole_norm_D": 0.412001}, {"state": 3, "excitation_energy_eV": 6.8802, "equivalent_wavelength_nm": 180.204, "transition_dipole_norm_D": 1.532762}, {"state": 4, "excitation_energy_eV": 7.3961, "equivalent_wavelength_nm": 167.635, "transition_dipole_norm_D": 2.779762}, {"state": 5, "excitation_energy_eV": 7.5788, "equivalent_wavelength_nm": 163.593, "transition_dipole_norm_D": 0.81609}, {"state": 6, "excitation_energy_eV": 7.7058, "equivalent_wavelength_nm": 160.897, "transition_dipole_norm_D": 0.39987}, {"state": 7, "excitation_energy_eV": 7.776, "equivalent_wavelength_nm": 159.445, "transition_dipole_norm_D": 1.375677}, {"state": 8, "excitation_energy_eV": 7.8642, "equivalent_wavelength_nm": 157.656, "transition_dipole_norm_D": 0.305786}, {"state": 9, "excitation_energy_eV": 7.9693, "equivalent_wavelength_nm": 155.577, "transition_dipole_norm_D": 0.523122}, {"state": 10, "excitation_energy_eV": 8.1263, "equivalent_wavelength_nm": 152.572, "transition_dipole_norm_D": 0.740293}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 531.0, "relative_intensity": 0.1193937090631363}, {"wavenumber_cm-1": 810.0, "relative_intensity": 0.04703894668233408}, {"wavenumber_cm-1": 889.0, "relative_intensity": 0.0597813298904307}, {"wavenumber_cm-1": 1018.0, "relative_intensity": 0.025070870772502394}, {"wavenumber_cm-1": 1167.0, "relative_intensity": 0.2118473764765167}, {"wavenumber_cm-1": 1247.0, "relative_intensity": 0.09345175236284}, {"wavenumber_cm-1": 1378.0, "relative_intensity": 0.03778431047923667}, {"wavenumber_cm-1": 1480.0, "relative_intensity": 0.4973945734388328}, {"wavenumber_cm-1": 1709.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2837.0, "relative_intensity": 0.309924128864832}, {"wavenumber_cm-1": 2909.0, "relative_intensity": 0.08959829279596075}, {"wavenumber_cm-1": 3015.0, "relative_intensity": 0.06433715110410773}, {"wavenumber_cm-1": 3104.0, "relative_intensity": 0.04930718578672938}, {"wavenumber_cm-1": 3486.0, "relative_intensity": 0.055700734476552126}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 810.0, "relative_intensity": 0.06341998239657992}, {"wavenumber_cm-1": 889.0, "relative_intensity": 0.0383244043809678}, {"wavenumber_cm-1": 1019.0, "relative_intensity": 0.0399233380852347}, {"wavenumber_cm-1": 1180.0, "relative_intensity": 0.17187665218596485}, {"wavenumber_cm-1": 1378.0, "relative_intensity": 0.05521709042049536}, {"wavenumber_cm-1": 1424.0, "relative_intensity": 0.04245193202586348}, {"wavenumber_cm-1": 1709.0, "relative_intensity": 0.05342866293440401}, {"wavenumber_cm-1": 2837.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2909.0, "relative_intensity": 0.6297784785499473}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.3845755377216342}, {"wavenumber_cm-1": 3021.0, "relative_intensity": 0.995144551198416}, {"wavenumber_cm-1": 3035.0, "relative_intensity": 0.6011187900687868}, {"wavenumber_cm-1": 3089.0, "relative_intensity": 0.5057751017277434}, {"wavenumber_cm-1": 3103.0, "relative_intensity": 0.33241826791156914}, {"wavenumber_cm-1": 3486.0, "relative_intensity": 0.40833834574160327}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.3511, "integration": 1}, {"shielding_ppm": 27.2125, "integration": 1}, {"shielding_ppm": 31.0382, "integration": 1}, {"shielding_ppm": 31.554475, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 26.3273, "degeneracy": 1}, {"shielding_ppm": 172.2078, "degeneracy": 1}, {"shielding_ppm": 182.7269, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=CNCC1CC1", "O=CNC(=O)OC1CC1", "O=CNC(=O)C1CC1"]}
{"record_id": "MCB_QM9_A3_CC3D1FF1B192C8E7", "masked_smiles": "[*:1](C)COC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.8224776071403714, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2745, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.8516, "equivalent_wavelength_nm": 211.881, "transition_dipole_norm_D": 0.193391}, {"state": 2, "excitation_energy_eV": 6.3504, "equivalent_wavelength_nm": 195.238, "transition_dipole_norm_D": 0.627708}, {"state": 3, "excitation_energy_eV": 7.135, "equivalent_wavelength_nm": 173.769, "transition_dipole_norm_D": 0.602882}, {"state": 4, "excitation_energy_eV": 7.6249, "equivalent_wavelength_nm": 162.604, "transition_dipole_norm_D": 0.31716}, {"state": 5, "excitation_energy_eV": 7.8614, "equivalent_wavelength_nm": 157.713, "transition_dipole_norm_D": 0.406475}, {"state": 6, "excitation_energy_eV": 7.9054, "equivalent_wavelength_nm": 156.835, "transition_dipole_norm_D": 0.935515}, {"state": 7, "excitation_energy_eV": 7.988, "equivalent_wavelength_nm": 155.213, "transition_dipole_norm_D": 1.71321}, {"state": 8, "excitation_energy_eV": 8.204, "equivalent_wavelength_nm": 151.127, "transition_dipole_norm_D": 0.927715}, {"state": 9, "excitation_energy_eV": 8.2611, "equivalent_wavelength_nm": 150.082, "transition_dipole_norm_D": 0.937472}, {"state": 10, "excitation_energy_eV": 8.3089, "equivalent_wavelength_nm": 149.219, "transition_dipole_norm_D": 0.533005}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 597.0, "relative_intensity": 0.042477232674970514}, {"wavenumber_cm-1": 671.0, "relative_intensity": 0.03593232097726336}, {"wavenumber_cm-1": 835.0, "relative_intensity": 0.07837376105828255}, {"wavenumber_cm-1": 907.0, "relative_intensity": 0.10098230064155383}, {"wavenumber_cm-1": 1006.0, "relative_intensity": 0.22722417979371343}, {"wavenumber_cm-1": 1084.0, "relative_intensity": 0.34869660666415964}, {"wavenumber_cm-1": 1114.0, "relative_intensity": 0.5622976245819471}, {"wavenumber_cm-1": 1161.0, "relative_intensity": 0.13118137140329608}, {"wavenumber_cm-1": 1219.0, "relative_intensity": 0.33517154459894793}, {"wavenumber_cm-1": 1262.0, "relative_intensity": 0.9360394226907319}, {"wavenumber_cm-1": 1319.0, "relative_intensity": 0.19787341818693321}, {"wavenumber_cm-1": 1356.0, "relative_intensity": 0.11086847364914046}, {"wavenumber_cm-1": 1427.0, "relative_intensity": 0.09041207876641806}, {"wavenumber_cm-1": 1722.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2859.0, "relative_intensity": 0.24880438242300484}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.19359200657945125}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.3121674689684849}, {"wavenumber_cm-1": 3052.0, "relative_intensity": 0.0601024225407462}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 809.0, "relative_intensity": 0.0325802043386467}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.09983958264373345}, {"wavenumber_cm-1": 2860.0, "relative_intensity": 0.4730908438401342}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2948.0, "relative_intensity": 0.5515669424863362}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.49030712297608253}, {"wavenumber_cm-1": 3052.0, "relative_intensity": 0.20905490501488744}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.68105, "integration": 2}, {"shielding_ppm": 28.1009, "integration": 3}, {"shielding_ppm": 28.2607, "integration": 1}, {"shielding_ppm": 30.66235, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 110.8624, "degeneracy": 1}, {"shielding_ppm": 116.7686, "degeneracy": 1}, {"shielding_ppm": 133.8678, "degeneracy": 1}, {"shielding_ppm": 164.88625, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CCCOC(C)C", "CC(=O)COC(C)C", "COC(=O)COC(C)C"]}
{"record_id": "MCB_QM9_A3_F40E5886AB249191", "masked_smiles": "[*:1](C)C1(O)CCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.1214428854167053, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2601, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.5584, "equivalent_wavelength_nm": 223.057, "transition_dipole_norm_D": 0.622834}, {"state": 2, "excitation_energy_eV": 6.4354, "equivalent_wavelength_nm": 192.66, "transition_dipole_norm_D": 1.009641}, {"state": 3, "excitation_energy_eV": 7.0741, "equivalent_wavelength_nm": 175.265, "transition_dipole_norm_D": 0.503196}, {"state": 4, "excitation_energy_eV": 7.5095, "equivalent_wavelength_nm": 165.103, "transition_dipole_norm_D": 0.516626}, {"state": 5, "excitation_energy_eV": 7.6735, "equivalent_wavelength_nm": 161.575, "transition_dipole_norm_D": 0.579431}, {"state": 6, "excitation_energy_eV": 7.7197, "equivalent_wavelength_nm": 160.608, "transition_dipole_norm_D": 0.740504}, {"state": 7, "excitation_energy_eV": 7.7875, "equivalent_wavelength_nm": 159.209, "transition_dipole_norm_D": 0.739899}, {"state": 8, "excitation_energy_eV": 8.0187, "equivalent_wavelength_nm": 154.619, "transition_dipole_norm_D": 0.628141}, {"state": 9, "excitation_energy_eV": 8.0322, "equivalent_wavelength_nm": 154.359, "transition_dipole_norm_D": 1.478524}, {"state": 10, "excitation_energy_eV": 8.1004, "equivalent_wavelength_nm": 153.059, "transition_dipole_norm_D": 0.990297}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 550.0, "relative_intensity": 0.030097740431882365}, {"wavenumber_cm-1": 724.0, "relative_intensity": 0.04277330057816701}, {"wavenumber_cm-1": 815.0, "relative_intensity": 0.05587540735649373}, {"wavenumber_cm-1": 956.0, "relative_intensity": 0.14322503554668894}, {"wavenumber_cm-1": 1072.0, "relative_intensity": 0.6371660812497214}, {"wavenumber_cm-1": 1145.0, "relative_intensity": 0.6546149338408113}, {"wavenumber_cm-1": 1175.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1224.0, "relative_intensity": 0.14414211736306332}, {"wavenumber_cm-1": 1263.0, "relative_intensity": 0.47234955679168616}, {"wavenumber_cm-1": 1336.0, "relative_intensity": 0.327167080037787}, {"wavenumber_cm-1": 1434.0, "relative_intensity": 0.09601469052089588}, {"wavenumber_cm-1": 1733.0, "relative_intensity": 0.7545183132710462}, {"wavenumber_cm-1": 2953.0, "relative_intensity": 0.3136801301431976}, {"wavenumber_cm-1": 2967.0, "relative_intensity": 0.29018816686482013}, {"wavenumber_cm-1": 3026.0, "relative_intensity": 0.19016549535310825}, {"wavenumber_cm-1": 3652.0, "relative_intensity": 0.2644751026060693}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 937.0, "relative_intensity": 0.049945117756930876}, {"wavenumber_cm-1": 1072.0, "relative_intensity": 0.038716981802415076}, {"wavenumber_cm-1": 1434.0, "relative_intensity": 0.08708651711191952}, {"wavenumber_cm-1": 2952.0, "relative_intensity": 0.7517173540509977}, {"wavenumber_cm-1": 2970.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.29032310030772507}, {"wavenumber_cm-1": 3018.0, "relative_intensity": 0.3907620855910254}, {"wavenumber_cm-1": 3053.0, "relative_intensity": 0.2594944102784742}, {"wavenumber_cm-1": 3652.0, "relative_intensity": 0.23050689899941623}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.089299999999998, "integration": 3}, {"shielding_ppm": 29.41955, "integration": 4}, {"shielding_ppm": 29.4293, "integration": 1}, {"shielding_ppm": 29.99355, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 107.776, "degeneracy": 1}, {"shielding_ppm": 133.4911, "degeneracy": 1}, {"shielding_ppm": 148.18560000000002, "degeneracy": 2}, {"shielding_ppm": 172.6999, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)C1(O)CCC1", "CCC1(O)CCC1", "COC(=O)C1(O)CCC1"]}
{"record_id": "MCB_QM9_A3_C6F354240B9C0145", "masked_smiles": "[*:1](CO)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.634406785620531, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3424, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9237, "equivalent_wavelength_nm": 179.072, "transition_dipole_norm_D": 0.062022}, {"state": 2, "excitation_energy_eV": 7.7691, "equivalent_wavelength_nm": 159.586, "transition_dipole_norm_D": 0.148587}, {"state": 3, "excitation_energy_eV": 7.9342, "equivalent_wavelength_nm": 156.266, "transition_dipole_norm_D": 0.375354}, {"state": 4, "excitation_energy_eV": 8.0038, "equivalent_wavelength_nm": 154.907, "transition_dipole_norm_D": 0.474964}, {"state": 5, "excitation_energy_eV": 8.0805, "equivalent_wavelength_nm": 153.436, "transition_dipole_norm_D": 0.646472}, {"state": 6, "excitation_energy_eV": 8.2164, "equivalent_wavelength_nm": 150.898, "transition_dipole_norm_D": 0.406069}, {"state": 7, "excitation_energy_eV": 8.2527, "equivalent_wavelength_nm": 150.235, "transition_dipole_norm_D": 0.424317}, {"state": 8, "excitation_energy_eV": 8.2879, "equivalent_wavelength_nm": 149.597, "transition_dipole_norm_D": 0.62712}, {"state": 9, "excitation_energy_eV": 8.4634, "equivalent_wavelength_nm": 146.495, "transition_dipole_norm_D": 0.632348}, {"state": 10, "excitation_energy_eV": 8.5603, "equivalent_wavelength_nm": 144.836, "transition_dipole_norm_D": 0.609077}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 804.0, "relative_intensity": 0.13039320055056103}, {"wavenumber_cm-1": 879.0, "relative_intensity": 0.07083538517490803}, {"wavenumber_cm-1": 926.0, "relative_intensity": 0.24623901080473182}, {"wavenumber_cm-1": 1003.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1197.0, "relative_intensity": 0.46543565473406934}, {"wavenumber_cm-1": 1289.0, "relative_intensity": 0.06321654368828526}, {"wavenumber_cm-1": 1406.0, "relative_intensity": 0.060034504074832455}, {"wavenumber_cm-1": 1476.0, "relative_intensity": 0.04924227403088823}, {"wavenumber_cm-1": 2873.0, "relative_intensity": 0.662382318294543}, {"wavenumber_cm-1": 2902.0, "relative_intensity": 0.4988798873365161}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.42207956300927935}, {"wavenumber_cm-1": 2959.0, "relative_intensity": 0.41630588888328424}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.6291271439646274}, {"wavenumber_cm-1": 3100.0, "relative_intensity": 0.2846790300026704}, {"wavenumber_cm-1": 3687.0, "relative_intensity": 0.28210813336879736}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1181.0, "relative_intensity": 0.0866620442749479}, {"wavenumber_cm-1": 1442.0, "relative_intensity": 0.04005500877636037}, {"wavenumber_cm-1": 2873.0, "relative_intensity": 0.44307442720088946}, {"wavenumber_cm-1": 2902.0, "relative_intensity": 0.3529749842147967}, {"wavenumber_cm-1": 2922.0, "relative_intensity": 0.38160568603756134}, {"wavenumber_cm-1": 2959.0, "relative_intensity": 0.1781891744080535}, {"wavenumber_cm-1": 3018.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3086.0, "relative_intensity": 0.3296317436294662}, {"wavenumber_cm-1": 3099.0, "relative_intensity": 0.18724867364054856}, {"wavenumber_cm-1": 3687.0, "relative_intensity": 0.5396167404205562}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.9658, "integration": 2}, {"shielding_ppm": 31.3691, "integration": 1}, {"shielding_ppm": 31.633225, "integration": 4}, {"shielding_ppm": 31.8432, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 120.8124, "degeneracy": 1}, {"shielding_ppm": 176.6257, "degeneracy": 1}, {"shielding_ppm": 181.485, "degeneracy": 2}]}}, "candidate_completed_smiles": ["OCCC1CC1", "O=C(CO)C1CC1", "O=C(CO)OC1CC1"]}
{"record_id": "MCB_QM9_A3_72EEA655E1BB79C9", "masked_smiles": "[*:1](C#C)C1COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.7057931442713554, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2939, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.6137, "equivalent_wavelength_nm": 187.466, "transition_dipole_norm_D": 0.114437}, {"state": 2, "excitation_energy_eV": 6.6727, "equivalent_wavelength_nm": 185.808, "transition_dipole_norm_D": 0.277629}, {"state": 3, "excitation_energy_eV": 6.7755, "equivalent_wavelength_nm": 182.989, "transition_dipole_norm_D": 0.419947}, {"state": 4, "excitation_energy_eV": 6.8164, "equivalent_wavelength_nm": 181.891, "transition_dipole_norm_D": 0.482779}, {"state": 5, "excitation_energy_eV": 6.8489, "equivalent_wavelength_nm": 181.028, "transition_dipole_norm_D": 0.514888}, {"state": 6, "excitation_energy_eV": 7.279, "equivalent_wavelength_nm": 170.331, "transition_dipole_norm_D": 0.516206}, {"state": 7, "excitation_energy_eV": 7.4178, "equivalent_wavelength_nm": 167.144, "transition_dipole_norm_D": 0.172229}, {"state": 8, "excitation_energy_eV": 7.6298, "equivalent_wavelength_nm": 162.5, "transition_dipole_norm_D": 1.043663}, {"state": 9, "excitation_energy_eV": 7.6817, "equivalent_wavelength_nm": 161.402, "transition_dipole_norm_D": 0.693762}, {"state": 10, "excitation_energy_eV": 7.7892, "equivalent_wavelength_nm": 159.174, "transition_dipole_norm_D": 0.179866}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 648.0, "relative_intensity": 0.6100165652946227}, {"wavenumber_cm-1": 741.0, "relative_intensity": 0.0385506933152689}, {"wavenumber_cm-1": 833.0, "relative_intensity": 0.11977188379678741}, {"wavenumber_cm-1": 907.0, "relative_intensity": 0.10256377606950531}, {"wavenumber_cm-1": 943.0, "relative_intensity": 0.16140924820095554}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.7701396736979313}, {"wavenumber_cm-1": 1286.0, "relative_intensity": 0.09591867770109215}, {"wavenumber_cm-1": 1425.0, "relative_intensity": 0.0475747444426483}, {"wavenumber_cm-1": 2147.0, "relative_intensity": 0.05040196110194943}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2953.0, "relative_intensity": 0.4194033957025087}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.46270780340012635}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.611657008907244}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1017.0, "relative_intensity": 0.03641120628171652}, {"wavenumber_cm-1": 1326.0, "relative_intensity": 0.0348633463155813}, {"wavenumber_cm-1": 1488.0, "relative_intensity": 0.05347290834049407}, {"wavenumber_cm-1": 2147.0, "relative_intensity": 0.6689138664160312}, {"wavenumber_cm-1": 2912.0, "relative_intensity": 0.7916002103793087}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 0.4574230352141242}, {"wavenumber_cm-1": 2953.0, "relative_intensity": 0.42733722005491215}, {"wavenumber_cm-1": 2964.0, "relative_intensity": 0.4498666176301159}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.2574110887189846}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.10714445490344032}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.137175, "integration": 4}, {"shielding_ppm": 28.811, "integration": 1}, {"shielding_ppm": 30.4189, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 101.8706, "degeneracy": 1}, {"shielding_ppm": 109.18905, "degeneracy": 2}, {"shielding_ppm": 114.9678, "degeneracy": 1}, {"shielding_ppm": 149.2737, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC(=O)C1COC1", "C#CCC1COC1", "C#CC(=O)OC1COC1"]}
{"record_id": "MCB_QM9_A3_246F5B26DFAA12E2", "masked_smiles": "[*:1](COC)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.930719282513862, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2308, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.3911, "equivalent_wavelength_nm": 282.353, "transition_dipole_norm_D": 0.142081}, {"state": 2, "excitation_energy_eV": 5.8757, "equivalent_wavelength_nm": 211.012, "transition_dipole_norm_D": 0.977584}, {"state": 3, "excitation_energy_eV": 6.4522, "equivalent_wavelength_nm": 192.158, "transition_dipole_norm_D": 0.360584}, {"state": 4, "excitation_energy_eV": 6.9849, "equivalent_wavelength_nm": 177.503, "transition_dipole_norm_D": 1.169771}, {"state": 5, "excitation_energy_eV": 7.3345, "equivalent_wavelength_nm": 169.042, "transition_dipole_norm_D": 0.656849}, {"state": 6, "excitation_energy_eV": 7.4596, "equivalent_wavelength_nm": 166.208, "transition_dipole_norm_D": 0.194514}, {"state": 7, "excitation_energy_eV": 7.6718, "equivalent_wavelength_nm": 161.61, "transition_dipole_norm_D": 0.548733}, {"state": 8, "excitation_energy_eV": 7.7201, "equivalent_wavelength_nm": 160.599, "transition_dipole_norm_D": 0.317073}, {"state": 9, "excitation_energy_eV": 7.7572, "equivalent_wavelength_nm": 159.831, "transition_dipole_norm_D": 0.346799}, {"state": 10, "excitation_energy_eV": 7.8346, "equivalent_wavelength_nm": 158.252, "transition_dipole_norm_D": 0.102075}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 798.0, "relative_intensity": 0.05491398123216125}, {"wavenumber_cm-1": 943.0, "relative_intensity": 0.2552607315885562}, {"wavenumber_cm-1": 1038.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1082.0, "relative_intensity": 0.3023760724621167}, {"wavenumber_cm-1": 1120.0, "relative_intensity": 0.5224080523000277}, {"wavenumber_cm-1": 1160.0, "relative_intensity": 0.11400726542451178}, {"wavenumber_cm-1": 1189.0, "relative_intensity": 0.3319657717684888}, {"wavenumber_cm-1": 1321.0, "relative_intensity": 0.08437357083574712}, {"wavenumber_cm-1": 1374.0, "relative_intensity": 0.09128143126617794}, {"wavenumber_cm-1": 1417.0, "relative_intensity": 0.1467693731049383}, {"wavenumber_cm-1": 1437.0, "relative_intensity": 0.14114220283732448}, {"wavenumber_cm-1": 1461.0, "relative_intensity": 0.17740253656276145}, {"wavenumber_cm-1": 1744.0, "relative_intensity": 0.8469223554256102}, {"wavenumber_cm-1": 2825.0, "relative_intensity": 0.39013037663048006}, {"wavenumber_cm-1": 2840.0, "relative_intensity": 0.3352861223245438}, {"wavenumber_cm-1": 2870.0, "relative_intensity": 0.4572783251378508}, {"wavenumber_cm-1": 2912.0, "relative_intensity": 0.6441991372919202}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.4302698119273534}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.32759196310089206}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1437.0, "relative_intensity": 0.09633203347861842}, {"wavenumber_cm-1": 2824.0, "relative_intensity": 0.2564511600867798}, {"wavenumber_cm-1": 2841.0, "relative_intensity": 0.20215539697079596}, {"wavenumber_cm-1": 2870.0, "relative_intensity": 0.5392931986398665}, {"wavenumber_cm-1": 2912.0, "relative_intensity": 0.4897789062148621}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.4710645393106256}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.41838937652907715}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.62145, "integration": 2}, {"shielding_ppm": 28.428533333333334, "integration": 3}, {"shielding_ppm": 29.3618, "integration": 1}, {"shielding_ppm": 30.765016666666668, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 107.3272, "degeneracy": 1}, {"shielding_ppm": 128.1764, "degeneracy": 1}, {"shielding_ppm": 146.794, "degeneracy": 1}, {"shielding_ppm": 166.8009, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COCCC(C)C", "COCC(=O)OC(C)C", "COCC(=O)C(C)C"]}
{"record_id": "MCB_QM9_A3_7BF9D99B3C712989", "masked_smiles": "[*:1](CCO)CCO", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.526550557347269, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2811, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.8763, "equivalent_wavelength_nm": 210.99, "transition_dipole_norm_D": 0.181592}, {"state": 2, "excitation_energy_eV": 6.8079, "equivalent_wavelength_nm": 182.118, "transition_dipole_norm_D": 0.161542}, {"state": 3, "excitation_energy_eV": 6.921, "equivalent_wavelength_nm": 179.142, "transition_dipole_norm_D": 0.178591}, {"state": 4, "excitation_energy_eV": 7.0194, "equivalent_wavelength_nm": 176.631, "transition_dipole_norm_D": 0.078235}, {"state": 5, "excitation_energy_eV": 7.3689, "equivalent_wavelength_nm": 168.253, "transition_dipole_norm_D": 0.515189}, {"state": 6, "excitation_energy_eV": 7.6481, "equivalent_wavelength_nm": 162.111, "transition_dipole_norm_D": 0.809354}, {"state": 7, "excitation_energy_eV": 7.7615, "equivalent_wavelength_nm": 159.743, "transition_dipole_norm_D": 0.053289}, {"state": 8, "excitation_energy_eV": 7.8974, "equivalent_wavelength_nm": 156.994, "transition_dipole_norm_D": 1.639684}, {"state": 9, "excitation_energy_eV": 7.9758, "equivalent_wavelength_nm": 155.45, "transition_dipole_norm_D": 1.488353}, {"state": 10, "excitation_energy_eV": 8.05, "equivalent_wavelength_nm": 154.018, "transition_dipole_norm_D": 0.175086}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 706.0, "relative_intensity": 0.04051502329458716}, {"wavenumber_cm-1": 861.0, "relative_intensity": 0.05877428774335142}, {"wavenumber_cm-1": 932.0, "relative_intensity": 0.11827021607290937}, {"wavenumber_cm-1": 1012.0, "relative_intensity": 0.5084620546791384}, {"wavenumber_cm-1": 1050.0, "relative_intensity": 0.24054815931505727}, {"wavenumber_cm-1": 1148.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1210.0, "relative_intensity": 0.15129445206260841}, {"wavenumber_cm-1": 1316.0, "relative_intensity": 0.35027906716624485}, {"wavenumber_cm-1": 1358.0, "relative_intensity": 0.06852049193598238}, {"wavenumber_cm-1": 1385.0, "relative_intensity": 0.09854945396999315}, {"wavenumber_cm-1": 1409.0, "relative_intensity": 0.09128146375166551}, {"wavenumber_cm-1": 1729.0, "relative_intensity": 0.6255325691114977}, {"wavenumber_cm-1": 2901.0, "relative_intensity": 0.17721284301593848}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.10760570207956278}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.11883270976967393}, {"wavenumber_cm-1": 3668.0, "relative_intensity": 0.08737672373468666}, {"wavenumber_cm-1": 3690.0, "relative_intensity": 0.09731933761996532}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 932.0, "relative_intensity": 0.038670601425527244}, {"wavenumber_cm-1": 1016.0, "relative_intensity": 0.06783431373677679}, {"wavenumber_cm-1": 1226.0, "relative_intensity": 0.04362716348269197}, {"wavenumber_cm-1": 1269.0, "relative_intensity": 0.07072738216126885}, {"wavenumber_cm-1": 1337.0, "relative_intensity": 0.04980846161446783}, {"wavenumber_cm-1": 1409.0, "relative_intensity": 0.05011741148026302}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.07310737377060428}, {"wavenumber_cm-1": 2899.0, "relative_intensity": 0.9074087741677495}, {"wavenumber_cm-1": 2905.0, "relative_intensity": 0.9048791680349922}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.8637262731648959}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.2834572511706145}, {"wavenumber_cm-1": 3668.0, "relative_intensity": 0.30496333070420306}, {"wavenumber_cm-1": 3690.0, "relative_intensity": 0.8045293246179749}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.73105, "integration": 2}, {"shielding_ppm": 27.7544, "integration": 2}, {"shielding_ppm": 27.97675, "integration": 2}, {"shielding_ppm": 29.026699999999998, "integration": 2}, {"shielding_ppm": 30.859, "integration": 1}, {"shielding_ppm": 31.7654, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 117.3345, "degeneracy": 1}, {"shielding_ppm": 123.8663, "degeneracy": 1}, {"shielding_ppm": 125.6473, "degeneracy": 1}, {"shielding_ppm": 149.564, "degeneracy": 1}]}}, "candidate_completed_smiles": ["O=C(CCO)CCO", "OCCCCCO", "O=C(CCO)OCCO"]}
{"record_id": "MCB_QM9_A3_C0B54784822A1928", "masked_smiles": "[*:1](C)COC1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.1296651317614343, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3356, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9903, "equivalent_wavelength_nm": 177.366, "transition_dipole_norm_D": 0.686086}, {"state": 2, "excitation_energy_eV": 7.2853, "equivalent_wavelength_nm": 170.184, "transition_dipole_norm_D": 0.633184}, {"state": 3, "excitation_energy_eV": 7.6124, "equivalent_wavelength_nm": 162.871, "transition_dipole_norm_D": 0.584514}, {"state": 4, "excitation_energy_eV": 7.8634, "equivalent_wavelength_nm": 157.673, "transition_dipole_norm_D": 0.891162}, {"state": 5, "excitation_energy_eV": 8.0733, "equivalent_wavelength_nm": 153.573, "transition_dipole_norm_D": 0.711196}, {"state": 6, "excitation_energy_eV": 8.1758, "equivalent_wavelength_nm": 151.648, "transition_dipole_norm_D": 0.555324}, {"state": 7, "excitation_energy_eV": 8.2675, "equivalent_wavelength_nm": 149.966, "transition_dipole_norm_D": 0.623715}, {"state": 8, "excitation_energy_eV": 8.4808, "equivalent_wavelength_nm": 146.194, "transition_dipole_norm_D": 0.89964}, {"state": 9, "excitation_energy_eV": 8.5925, "equivalent_wavelength_nm": 144.294, "transition_dipole_norm_D": 1.205628}, {"state": 10, "excitation_energy_eV": 8.6858, "equivalent_wavelength_nm": 142.744, "transition_dipole_norm_D": 0.485207}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 737.0, "relative_intensity": 0.035837512516183875}, {"wavenumber_cm-1": 792.0, "relative_intensity": 0.10838229694203781}, {"wavenumber_cm-1": 877.0, "relative_intensity": 0.04261968038855731}, {"wavenumber_cm-1": 924.0, "relative_intensity": 0.1160916745770829}, {"wavenumber_cm-1": 946.0, "relative_intensity": 0.20866090544527718}, {"wavenumber_cm-1": 1044.0, "relative_intensity": 0.74689499432415}, {"wavenumber_cm-1": 1088.0, "relative_intensity": 0.19551293753192517}, {"wavenumber_cm-1": 1108.0, "relative_intensity": 0.12998279567683613}, {"wavenumber_cm-1": 1164.0, "relative_intensity": 0.3925270469605424}, {"wavenumber_cm-1": 1193.0, "relative_intensity": 0.4451205063485451}, {"wavenumber_cm-1": 1295.0, "relative_intensity": 0.13149882537520996}, {"wavenumber_cm-1": 1339.0, "relative_intensity": 0.49608949532196883}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.2594230219406466}, {"wavenumber_cm-1": 2861.0, "relative_intensity": 0.40818889684987825}, {"wavenumber_cm-1": 2891.0, "relative_intensity": 0.3586027935762551}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 0.37012616654682473}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3020.0, "relative_intensity": 0.2154311302846343}, {"wavenumber_cm-1": 3112.0, "relative_intensity": 0.1303758845171903}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1012.0, "relative_intensity": 0.03593323881247584}, {"wavenumber_cm-1": 1193.0, "relative_intensity": 0.11642973482783463}, {"wavenumber_cm-1": 1276.0, "relative_intensity": 0.06168214689555023}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.13256135967883398}, {"wavenumber_cm-1": 2861.0, "relative_intensity": 0.4528865909666916}, {"wavenumber_cm-1": 2891.0, "relative_intensity": 0.3501747774291797}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.9543565218330782}, {"wavenumber_cm-1": 2958.0, "relative_intensity": 0.5167841649717054}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.6003543377607703}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.6104884973393345}, {"wavenumber_cm-1": 3026.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3098.0, "relative_intensity": 0.402898305008728}, {"wavenumber_cm-1": 3112.0, "relative_intensity": 0.22830601014583682}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.41665, "integration": 2}, {"shielding_ppm": 28.7021, "integration": 1}, {"shielding_ppm": 30.92543333333333, "integration": 3}, {"shielding_ppm": 31.4384, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 112.1489, "degeneracy": 1}, {"shielding_ppm": 131.576, "degeneracy": 1}, {"shielding_ppm": 176.0699, "degeneracy": 1}, {"shielding_ppm": 180.23590000000002, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CCCOC1CC1", "CC(=O)COC1CC1", "COC(=O)COC1CC1"]}
{"record_id": "MCB_QM9_A3_3A7FC857E2E5511F", "masked_smiles": "[*:1](C)n1nccn1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.6651626406339746, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2576, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.2718, "equivalent_wavelength_nm": 197.685, "transition_dipole_norm_D": 0.080075}, {"state": 2, "excitation_energy_eV": 6.3733, "equivalent_wavelength_nm": 194.537, "transition_dipole_norm_D": 2.755423}, {"state": 3, "excitation_energy_eV": 7.3165, "equivalent_wavelength_nm": 169.458, "transition_dipole_norm_D": 0.675289}, {"state": 4, "excitation_energy_eV": 7.3497, "equivalent_wavelength_nm": 168.693, "transition_dipole_norm_D": 0.790384}, {"state": 5, "excitation_energy_eV": 7.7119, "equivalent_wavelength_nm": 160.77, "transition_dipole_norm_D": 0.705613}, {"state": 6, "excitation_energy_eV": 7.9587, "equivalent_wavelength_nm": 155.784, "transition_dipole_norm_D": 0.242607}, {"state": 7, "excitation_energy_eV": 8.1525, "equivalent_wavelength_nm": 152.081, "transition_dipole_norm_D": 2.397467}, {"state": 8, "excitation_energy_eV": 8.3794, "equivalent_wavelength_nm": 147.963, "transition_dipole_norm_D": 0.558993}, {"state": 9, "excitation_energy_eV": 8.4036, "equivalent_wavelength_nm": 147.537, "transition_dipole_norm_D": 0.560011}, {"state": 10, "excitation_energy_eV": 8.5296, "equivalent_wavelength_nm": 145.358, "transition_dipole_norm_D": 0.012204}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 655.0, "relative_intensity": 0.21341860036877813}, {"wavenumber_cm-1": 675.0, "relative_intensity": 0.12004310016871358}, {"wavenumber_cm-1": 802.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 938.0, "relative_intensity": 0.6992462335224975}, {"wavenumber_cm-1": 952.0, "relative_intensity": 0.5900838807983408}, {"wavenumber_cm-1": 1040.0, "relative_intensity": 0.47069678982759994}, {"wavenumber_cm-1": 1070.0, "relative_intensity": 0.17771198607197808}, {"wavenumber_cm-1": 1168.0, "relative_intensity": 0.11390911956236088}, {"wavenumber_cm-1": 1242.0, "relative_intensity": 0.042742843221004835}, {"wavenumber_cm-1": 1333.0, "relative_intensity": 0.8145526713900505}, {"wavenumber_cm-1": 1346.0, "relative_intensity": 0.8035635869037693}, {"wavenumber_cm-1": 1394.0, "relative_intensity": 0.25403078637438953}, {"wavenumber_cm-1": 1443.0, "relative_intensity": 0.31844338105578085}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.42432295510885215}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.32471686132392585}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.8486923583414443}, {"wavenumber_cm-1": 3030.0, "relative_intensity": 0.34115256555844337}, {"wavenumber_cm-1": 3160.0, "relative_intensity": 0.04823242645139437}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 937.0, "relative_intensity": 0.0662619495466198}, {"wavenumber_cm-1": 1071.0, "relative_intensity": 0.05631335887466352}, {"wavenumber_cm-1": 1242.0, "relative_intensity": 0.09996061468076746}, {"wavenumber_cm-1": 1332.0, "relative_intensity": 0.12426327109228516}, {"wavenumber_cm-1": 1394.0, "relative_intensity": 0.07790890743420836}, {"wavenumber_cm-1": 1432.0, "relative_intensity": 0.11748809422648092}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 0.9349390605011416}, {"wavenumber_cm-1": 2975.0, "relative_intensity": 0.6249315970425207}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3030.0, "relative_intensity": 0.1386281408452153}, {"wavenumber_cm-1": 3145.0, "relative_intensity": 0.4893572172670774}, {"wavenumber_cm-1": 3160.0, "relative_intensity": 0.8190979877422716}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 24.11995, "integration": 2}, {"shielding_ppm": 30.40433333333333, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 48.83775, "degeneracy": 2}, {"shielding_ppm": 169.313, "degeneracy": 1}]}}, "candidate_completed_smiles": ["COC(=O)n1nccn1", "CC(=O)n1nccn1", "CCn1nccn1"]}
{"record_id": "MCB_QM9_A3_D98AA4EA6458E7F6", "masked_smiles": "[*:1](C)C1(O)COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.6930966459454736, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3117, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.7058, "equivalent_wavelength_nm": 184.891, "transition_dipole_norm_D": 1.10935}, {"state": 2, "excitation_energy_eV": 6.9608, "equivalent_wavelength_nm": 178.118, "transition_dipole_norm_D": 0.6841}, {"state": 3, "excitation_energy_eV": 6.9653, "equivalent_wavelength_nm": 178.003, "transition_dipole_norm_D": 0.306452}, {"state": 4, "excitation_energy_eV": 7.6488, "equivalent_wavelength_nm": 162.096, "transition_dipole_norm_D": 0.662105}, {"state": 5, "excitation_energy_eV": 7.7862, "equivalent_wavelength_nm": 159.236, "transition_dipole_norm_D": 0.43345}, {"state": 6, "excitation_energy_eV": 7.8291, "equivalent_wavelength_nm": 158.363, "transition_dipole_norm_D": 0.423464}, {"state": 7, "excitation_energy_eV": 8.0588, "equivalent_wavelength_nm": 153.849, "transition_dipole_norm_D": 0.272252}, {"state": 8, "excitation_energy_eV": 8.1961, "equivalent_wavelength_nm": 151.272, "transition_dipole_norm_D": 0.616799}, {"state": 9, "excitation_energy_eV": 8.3883, "equivalent_wavelength_nm": 147.806, "transition_dipole_norm_D": 0.509032}, {"state": 10, "excitation_energy_eV": 8.5647, "equivalent_wavelength_nm": 144.762, "transition_dipole_norm_D": 0.961036}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 642.0, "relative_intensity": 0.050791541643253474}, {"wavenumber_cm-1": 794.0, "relative_intensity": 0.06571173736161913}, {"wavenumber_cm-1": 860.0, "relative_intensity": 0.3517887931133032}, {"wavenumber_cm-1": 970.0, "relative_intensity": 0.816262362237962}, {"wavenumber_cm-1": 1018.0, "relative_intensity": 0.4449111583998008}, {"wavenumber_cm-1": 1083.0, "relative_intensity": 0.1320450759124227}, {"wavenumber_cm-1": 1122.0, "relative_intensity": 0.14764929327635748}, {"wavenumber_cm-1": 1182.0, "relative_intensity": 0.6651809488681436}, {"wavenumber_cm-1": 1278.0, "relative_intensity": 0.0979258050991072}, {"wavenumber_cm-1": 1302.0, "relative_intensity": 0.10770054388861093}, {"wavenumber_cm-1": 1330.0, "relative_intensity": 0.09852876743586349}, {"wavenumber_cm-1": 1365.0, "relative_intensity": 0.30436071692310657}, {"wavenumber_cm-1": 1459.0, "relative_intensity": 0.09454329133573985}, {"wavenumber_cm-1": 2894.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.4612605624057915}, {"wavenumber_cm-1": 2966.0, "relative_intensity": 0.82149972020826}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.5478358029690177}, {"wavenumber_cm-1": 3009.0, "relative_intensity": 0.26922741476295575}, {"wavenumber_cm-1": 3669.0, "relative_intensity": 0.17692469514428896}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 958.0, "relative_intensity": 0.034123210750567706}, {"wavenumber_cm-1": 1125.0, "relative_intensity": 0.04411513681435424}, {"wavenumber_cm-1": 1479.0, "relative_intensity": 0.05759898507083975}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.9199217625419316}, {"wavenumber_cm-1": 2964.0, "relative_intensity": 0.7881395087570927}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.34371664562493304}, {"wavenumber_cm-1": 3009.0, "relative_intensity": 0.1857461817204243}, {"wavenumber_cm-1": 3669.0, "relative_intensity": 0.38288105866214867}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.31215, "integration": 4}, {"shielding_ppm": 30.822733333333332, "integration": 3}, {"shielding_ppm": 31.0934, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 99.46555, "degeneracy": 2}, {"shielding_ppm": 108.7914, "degeneracy": 1}, {"shielding_ppm": 178.7064, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)C1(O)COC1", "COC(=O)C1(O)COC1", "CCC1(O)COC1"]}
{"record_id": "MCB_QM9_A3_D775DD7E29DC79AD", "masked_smiles": "[*:1](C)n1cnnc1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.9023332444837955, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2097, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.5694, "equivalent_wavelength_nm": 271.336, "transition_dipole_norm_D": 0.100412}, {"state": 2, "excitation_energy_eV": 4.8064, "equivalent_wavelength_nm": 257.956, "transition_dipole_norm_D": 0.25523}, {"state": 3, "excitation_energy_eV": 5.3275, "equivalent_wavelength_nm": 232.725, "transition_dipole_norm_D": 0.99408}, {"state": 4, "excitation_energy_eV": 6.0876, "equivalent_wavelength_nm": 203.667, "transition_dipole_norm_D": 0.321062}, {"state": 5, "excitation_energy_eV": 6.262, "equivalent_wavelength_nm": 197.995, "transition_dipole_norm_D": 2.848301}, {"state": 6, "excitation_energy_eV": 6.6166, "equivalent_wavelength_nm": 187.384, "transition_dipole_norm_D": 0.711532}, {"state": 7, "excitation_energy_eV": 7.1079, "equivalent_wavelength_nm": 174.432, "transition_dipole_norm_D": 0.086435}, {"state": 8, "excitation_energy_eV": 7.3399, "equivalent_wavelength_nm": 168.918, "transition_dipole_norm_D": 0.167405}, {"state": 9, "excitation_energy_eV": 7.4867, "equivalent_wavelength_nm": 165.606, "transition_dipole_norm_D": 0.002943}, {"state": 10, "excitation_energy_eV": 7.5961, "equivalent_wavelength_nm": 163.221, "transition_dipole_norm_D": 0.220452}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 619.0, "relative_intensity": 0.1875246772261166}, {"wavenumber_cm-1": 827.0, "relative_intensity": 0.0906508539022974}, {"wavenumber_cm-1": 943.0, "relative_intensity": 0.16135787021124823}, {"wavenumber_cm-1": 1014.0, "relative_intensity": 0.20882733644277462}, {"wavenumber_cm-1": 1074.0, "relative_intensity": 0.16060185892502837}, {"wavenumber_cm-1": 1201.0, "relative_intensity": 0.7874919667826655}, {"wavenumber_cm-1": 1252.0, "relative_intensity": 0.26059156350756313}, {"wavenumber_cm-1": 1320.0, "relative_intensity": 0.6621302872671045}, {"wavenumber_cm-1": 1358.0, "relative_intensity": 0.37887045157471133}, {"wavenumber_cm-1": 1431.0, "relative_intensity": 0.090177302908575}, {"wavenumber_cm-1": 1478.0, "relative_intensity": 0.3328171490006661}, {"wavenumber_cm-1": 1748.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3170.0, "relative_intensity": 0.02288264485950082}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 620.0, "relative_intensity": 0.04833510938541942}, {"wavenumber_cm-1": 918.0, "relative_intensity": 0.11437195871792963}, {"wavenumber_cm-1": 1014.0, "relative_intensity": 0.03297911231873376}, {"wavenumber_cm-1": 1194.0, "relative_intensity": 0.03891149849113133}, {"wavenumber_cm-1": 1320.0, "relative_intensity": 0.12166817904198855}, {"wavenumber_cm-1": 1430.0, "relative_intensity": 0.08718511569196241}, {"wavenumber_cm-1": 1479.0, "relative_intensity": 0.1118179772162072}, {"wavenumber_cm-1": 1748.0, "relative_intensity": 0.1953096591444646}, {"wavenumber_cm-1": 2942.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 0.3350246024554666}, {"wavenumber_cm-1": 3051.0, "relative_intensity": 0.5655881292995953}, {"wavenumber_cm-1": 3158.0, "relative_intensity": 0.4067755511810767}, {"wavenumber_cm-1": 3170.0, "relative_intensity": 0.6066567081105493}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.18395, "integration": 2}, {"shielding_ppm": 29.306833333333334, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 43.82715, "degeneracy": 2}, {"shielding_ppm": 162.9609, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCn1cnnc1", "CC(=O)n1cnnc1", "COC(=O)n1cnnc1"]}
{"record_id": "MCB_QM9_A3_C9454DE19FDBD111", "masked_smiles": "[*:1](COC)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.019639241745911, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2345, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.5315, "equivalent_wavelength_nm": 273.605, "transition_dipole_norm_D": 0.008643}, {"state": 2, "excitation_energy_eV": 5.8468, "equivalent_wavelength_nm": 212.055, "transition_dipole_norm_D": 1.232018}, {"state": 3, "excitation_energy_eV": 6.8068, "equivalent_wavelength_nm": 182.148, "transition_dipole_norm_D": 0.911625}, {"state": 4, "excitation_energy_eV": 7.0074, "equivalent_wavelength_nm": 176.933, "transition_dipole_norm_D": 2.347204}, {"state": 5, "excitation_energy_eV": 7.0742, "equivalent_wavelength_nm": 175.263, "transition_dipole_norm_D": 1.123139}, {"state": 6, "excitation_energy_eV": 7.0843, "equivalent_wavelength_nm": 175.013, "transition_dipole_norm_D": 0.675583}, {"state": 7, "excitation_energy_eV": 7.3769, "equivalent_wavelength_nm": 168.071, "transition_dipole_norm_D": 0.571394}, {"state": 8, "excitation_energy_eV": 7.4672, "equivalent_wavelength_nm": 166.038, "transition_dipole_norm_D": 0.326929}, {"state": 9, "excitation_energy_eV": 7.7758, "equivalent_wavelength_nm": 159.449, "transition_dipole_norm_D": 0.081148}, {"state": 10, "excitation_energy_eV": 7.8071, "equivalent_wavelength_nm": 158.81, "transition_dipole_norm_D": 0.687696}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 876.0, "relative_intensity": 0.03773740814383534}, {"wavenumber_cm-1": 952.0, "relative_intensity": 0.31997670592110566}, {"wavenumber_cm-1": 1020.0, "relative_intensity": 0.1948018460585716}, {"wavenumber_cm-1": 1057.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1120.0, "relative_intensity": 0.3282748081315679}, {"wavenumber_cm-1": 1190.0, "relative_intensity": 0.2487691843552979}, {"wavenumber_cm-1": 1338.0, "relative_intensity": 0.14404479972482967}, {"wavenumber_cm-1": 1374.0, "relative_intensity": 0.17859159539888148}, {"wavenumber_cm-1": 1419.0, "relative_intensity": 0.09871612335407638}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.09949208535003111}, {"wavenumber_cm-1": 1725.0, "relative_intensity": 0.5796786267337366}, {"wavenumber_cm-1": 2828.0, "relative_intensity": 0.2617481721911211}, {"wavenumber_cm-1": 2846.0, "relative_intensity": 0.23697187080983062}, {"wavenumber_cm-1": 2869.0, "relative_intensity": 0.31607452006488507}, {"wavenumber_cm-1": 2911.0, "relative_intensity": 0.27500214164456527}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.15038750564522405}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 797.0, "relative_intensity": 0.04476484364296394}, {"wavenumber_cm-1": 952.0, "relative_intensity": 0.07058315487491448}, {"wavenumber_cm-1": 1179.0, "relative_intensity": 0.10944387711812817}, {"wavenumber_cm-1": 1374.0, "relative_intensity": 0.047881857850207495}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.09654119482583544}, {"wavenumber_cm-1": 1725.0, "relative_intensity": 0.049655676367892136}, {"wavenumber_cm-1": 2828.0, "relative_intensity": 0.38505586918236706}, {"wavenumber_cm-1": 2846.0, "relative_intensity": 0.3062658249602601}, {"wavenumber_cm-1": 2869.0, "relative_intensity": 0.7644298511003932}, {"wavenumber_cm-1": 2911.0, "relative_intensity": 0.27487612117052307}, {"wavenumber_cm-1": 3015.0, "relative_intensity": 0.63330224389814}, {"wavenumber_cm-1": 3026.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3047.0, "relative_intensity": 0.4347568060820299}, {"wavenumber_cm-1": 3106.0, "relative_intensity": 0.3421944052085277}, {"wavenumber_cm-1": 3119.0, "relative_intensity": 0.20023311060122762}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.45405, "integration": 2}, {"shielding_ppm": 28.413966666666667, "integration": 3}, {"shielding_ppm": 30.3122, "integration": 1}, {"shielding_ppm": 30.891975000000002, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 105.7384, "degeneracy": 1}, {"shielding_ppm": 128.1541, "degeneracy": 1}, {"shielding_ppm": 167.4923, "degeneracy": 1}, {"shielding_ppm": 173.5622, "degeneracy": 2}]}}, "candidate_completed_smiles": ["COCC(=O)C1CC1", "COCCC1CC1", "COCC(=O)OC1CC1"]}
{"record_id": "MCB_QM9_A3_0D39B8E892B8D428", "masked_smiles": "[*:1](NC=O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.3129461659727175, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2454, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.9374, "equivalent_wavelength_nm": 251.112, "transition_dipole_norm_D": 0.205773}, {"state": 2, "excitation_energy_eV": 6.0456, "equivalent_wavelength_nm": 205.082, "transition_dipole_norm_D": 0.173507}, {"state": 3, "excitation_energy_eV": 6.8008, "equivalent_wavelength_nm": 182.308, "transition_dipole_norm_D": 3.223202}, {"state": 4, "excitation_energy_eV": 7.1458, "equivalent_wavelength_nm": 173.506, "transition_dipole_norm_D": 1.290935}, {"state": 5, "excitation_energy_eV": 7.3394, "equivalent_wavelength_nm": 168.93, "transition_dipole_norm_D": 2.259399}, {"state": 6, "excitation_energy_eV": 7.6005, "equivalent_wavelength_nm": 163.126, "transition_dipole_norm_D": 0.288677}, {"state": 7, "excitation_energy_eV": 7.7109, "equivalent_wavelength_nm": 160.791, "transition_dipole_norm_D": 0.235324}, {"state": 8, "excitation_energy_eV": 7.8036, "equivalent_wavelength_nm": 158.881, "transition_dipole_norm_D": 0.967636}, {"state": 9, "excitation_energy_eV": 7.9534, "equivalent_wavelength_nm": 155.888, "transition_dipole_norm_D": 0.322873}, {"state": 10, "excitation_energy_eV": 8.1099, "equivalent_wavelength_nm": 152.88, "transition_dipole_norm_D": 0.589567}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 605.0, "relative_intensity": 0.13430399284339437}, {"wavenumber_cm-1": 748.0, "relative_intensity": 0.03637944514980564}, {"wavenumber_cm-1": 839.0, "relative_intensity": 0.03879580256352667}, {"wavenumber_cm-1": 912.0, "relative_intensity": 0.25702968977036594}, {"wavenumber_cm-1": 1092.0, "relative_intensity": 0.5666037511947888}, {"wavenumber_cm-1": 1125.0, "relative_intensity": 0.22613897755644563}, {"wavenumber_cm-1": 1157.0, "relative_intensity": 0.6262240569167086}, {"wavenumber_cm-1": 1457.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1730.0, "relative_intensity": 0.11346509632914055}, {"wavenumber_cm-1": 1798.0, "relative_intensity": 0.8236512475610459}, {"wavenumber_cm-1": 2832.0, "relative_intensity": 0.18758808107846653}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 0.04810207350846715}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.12463571404956619}, {"wavenumber_cm-1": 3479.0, "relative_intensity": 0.07112652377355305}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 934.0, "relative_intensity": 0.034563415438539365}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.06210652802406263}, {"wavenumber_cm-1": 1798.0, "relative_intensity": 0.06249123038409997}, {"wavenumber_cm-1": 2832.0, "relative_intensity": 0.5862457068656889}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2971.0, "relative_intensity": 0.2814561284105494}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.560491001383462}, {"wavenumber_cm-1": 3479.0, "relative_intensity": 0.22480936142487626}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 23.3161, "integration": 1}, {"shielding_ppm": 25.296, "integration": 1}, {"shielding_ppm": 26.7302, "integration": 1}, {"shielding_ppm": 30.586616666666668, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 29.0941, "degeneracy": 1}, {"shielding_ppm": 115.3473, "degeneracy": 1}, {"shielding_ppm": 165.15455, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)OC(=O)NC=O", "CC(C)CNC=O", "CC(C)C(=O)NC=O"]}
{"record_id": "MCB_QM9_A3_7B1F580DF30BC377", "masked_smiles": "[*:1](C)C(C)(C#C)C#C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.156544027782476, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2173, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.3155, "equivalent_wavelength_nm": 287.3, "transition_dipole_norm_D": 0.563231}, {"state": 2, "excitation_energy_eV": 5.7001, "equivalent_wavelength_nm": 217.512, "transition_dipole_norm_D": 0.226935}, {"state": 3, "excitation_energy_eV": 5.8665, "equivalent_wavelength_nm": 211.343, "transition_dipole_norm_D": 0.25366}, {"state": 4, "excitation_energy_eV": 6.0846, "equivalent_wavelength_nm": 203.767, "transition_dipole_norm_D": 0.457026}, {"state": 5, "excitation_energy_eV": 6.1397, "equivalent_wavelength_nm": 201.939, "transition_dipole_norm_D": 0.661836}, {"state": 6, "excitation_energy_eV": 6.3367, "equivalent_wavelength_nm": 195.661, "transition_dipole_norm_D": 0.540651}, {"state": 7, "excitation_energy_eV": 6.5157, "equivalent_wavelength_nm": 190.285, "transition_dipole_norm_D": 1.292386}, {"state": 8, "excitation_energy_eV": 6.6549, "equivalent_wavelength_nm": 186.305, "transition_dipole_norm_D": 0.441512}, {"state": 9, "excitation_energy_eV": 6.8115, "equivalent_wavelength_nm": 182.022, "transition_dipole_norm_D": 0.337442}, {"state": 10, "excitation_energy_eV": 6.8792, "equivalent_wavelength_nm": 180.231, "transition_dipole_norm_D": 0.66967}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 560.0, "relative_intensity": 0.1755153351861523}, {"wavenumber_cm-1": 650.0, "relative_intensity": 0.6695555191160848}, {"wavenumber_cm-1": 932.0, "relative_intensity": 0.08369426801445386}, {"wavenumber_cm-1": 1054.0, "relative_intensity": 0.036817933228356164}, {"wavenumber_cm-1": 1136.0, "relative_intensity": 0.4267295575421296}, {"wavenumber_cm-1": 1344.0, "relative_intensity": 0.15803932621170064}, {"wavenumber_cm-1": 1428.0, "relative_intensity": 0.08842263896644811}, {"wavenumber_cm-1": 1743.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2140.0, "relative_intensity": 0.0208848312135821}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.05217072114930858}, {"wavenumber_cm-1": 3037.0, "relative_intensity": 0.10067787698660682}, {"wavenumber_cm-1": 3353.0, "relative_intensity": 0.7408549336796736}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 628.0, "relative_intensity": 0.0544179420242133}, {"wavenumber_cm-1": 820.0, "relative_intensity": 0.03405902594552955}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.03574024722148754}, {"wavenumber_cm-1": 2146.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2944.0, "relative_intensity": 0.41552179110789195}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.4402220746203351}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.13257954042764908}, {"wavenumber_cm-1": 3038.0, "relative_intensity": 0.40984883791319643}, {"wavenumber_cm-1": 3353.0, "relative_intensity": 0.18173007979894204}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.099500000000003, "integration": 3}, {"shielding_ppm": 29.865450000000003, "integration": 2}, {"shielding_ppm": 30.231033333333333, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 100.02055, "degeneracy": 2}, {"shielding_ppm": 110.88865, "degeneracy": 2}, {"shielding_ppm": 142.0401, "degeneracy": 1}, {"shielding_ppm": 160.5439, "degeneracy": 1}, {"shielding_ppm": 161.6262, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC(C)(C#C)C(C)=O", "C#CC(C)(C#C)OC"]}
{"record_id": "MCB_QM9_A3_84B51E25F5AD2498", "masked_smiles": "[*:1](C)CCC1(C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.2420728068836073, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3348, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.026, "equivalent_wavelength_nm": 176.465, "transition_dipole_norm_D": 1.1427}, {"state": 2, "excitation_energy_eV": 7.4645, "equivalent_wavelength_nm": 166.098, "transition_dipole_norm_D": 0.558636}, {"state": 3, "excitation_energy_eV": 7.5498, "equivalent_wavelength_nm": 164.222, "transition_dipole_norm_D": 0.620713}, {"state": 4, "excitation_energy_eV": 7.8942, "equivalent_wavelength_nm": 157.057, "transition_dipole_norm_D": 0.561045}, {"state": 5, "excitation_energy_eV": 7.9718, "equivalent_wavelength_nm": 155.528, "transition_dipole_norm_D": 0.633903}, {"state": 6, "excitation_energy_eV": 8.0178, "equivalent_wavelength_nm": 154.636, "transition_dipole_norm_D": 0.724251}, {"state": 7, "excitation_energy_eV": 8.0905, "equivalent_wavelength_nm": 153.247, "transition_dipole_norm_D": 0.643847}, {"state": 8, "excitation_energy_eV": 8.184, "equivalent_wavelength_nm": 151.496, "transition_dipole_norm_D": 0.316696}, {"state": 9, "excitation_energy_eV": 8.2155, "equivalent_wavelength_nm": 150.915, "transition_dipole_norm_D": 0.41161}, {"state": 10, "excitation_energy_eV": 8.3781, "equivalent_wavelength_nm": 147.986, "transition_dipole_norm_D": 0.424945}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 910.0, "relative_intensity": 0.12019263297809105}, {"wavenumber_cm-1": 952.0, "relative_intensity": 0.1017682647821654}, {"wavenumber_cm-1": 1009.0, "relative_intensity": 0.07794683376244378}, {"wavenumber_cm-1": 1100.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1178.0, "relative_intensity": 0.12933670492080268}, {"wavenumber_cm-1": 1382.0, "relative_intensity": 0.09901365862406761}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.12065743854005635}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.5423360468402326}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 0.4985459509766059}, {"wavenumber_cm-1": 2965.0, "relative_intensity": 0.35832901586318794}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.2627310993281014}, {"wavenumber_cm-1": 3007.0, "relative_intensity": 0.3364758660676671}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.13695270290814313}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 832.0, "relative_intensity": 0.0380209679033661}, {"wavenumber_cm-1": 952.0, "relative_intensity": 0.0416248350267507}, {"wavenumber_cm-1": 1258.0, "relative_intensity": 0.057379409702023126}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.11917893208074559}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.8634847441309462}, {"wavenumber_cm-1": 2881.0, "relative_intensity": 0.35236185596798053}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.739515679331407}, {"wavenumber_cm-1": 2966.0, "relative_intensity": 0.3854083738345527}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.3114722298535239}, {"wavenumber_cm-1": 3013.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3082.0, "relative_intensity": 0.3313322094541605}, {"wavenumber_cm-1": 3095.0, "relative_intensity": 0.2149407343629207}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.3671, "integration": 2}, {"shielding_ppm": 28.415666666666667, "integration": 3}, {"shielding_ppm": 30.2758, "integration": 2}, {"shielding_ppm": 30.81583333333333, "integration": 3}, {"shielding_ppm": 31.59385, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 113.5481, "degeneracy": 1}, {"shielding_ppm": 127.5118, "degeneracy": 1}, {"shielding_ppm": 144.8547, "degeneracy": 1}, {"shielding_ppm": 163.4619, "degeneracy": 1}, {"shielding_ppm": 170.1166, "degeneracy": 1}, {"shielding_ppm": 172.4477, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(=O)CCC1(C)CC1", "COCCC1(C)CC1"]}
{"record_id": "MCB_QM9_A3_139B40967BE0655C", "masked_smiles": "[*:1](CC)C(C#C)C#C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.4132272667861874, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.276, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.0894, "equivalent_wavelength_nm": 203.607, "transition_dipole_norm_D": 0.20308}, {"state": 2, "excitation_energy_eV": 6.1624, "equivalent_wavelength_nm": 201.195, "transition_dipole_norm_D": 0.638931}, {"state": 3, "excitation_energy_eV": 6.3037, "equivalent_wavelength_nm": 196.685, "transition_dipole_norm_D": 0.624282}, {"state": 4, "excitation_energy_eV": 6.5758, "equivalent_wavelength_nm": 188.546, "transition_dipole_norm_D": 0.369708}, {"state": 5, "excitation_energy_eV": 6.7147, "equivalent_wavelength_nm": 184.646, "transition_dipole_norm_D": 0.590468}, {"state": 6, "excitation_energy_eV": 6.7722, "equivalent_wavelength_nm": 183.078, "transition_dipole_norm_D": 0.585714}, {"state": 7, "excitation_energy_eV": 6.9832, "equivalent_wavelength_nm": 177.546, "transition_dipole_norm_D": 0.536573}, {"state": 8, "excitation_energy_eV": 7.0852, "equivalent_wavelength_nm": 174.99, "transition_dipole_norm_D": 0.912335}, {"state": 9, "excitation_energy_eV": 7.5426, "equivalent_wavelength_nm": 164.379, "transition_dipole_norm_D": 1.001566}, {"state": 10, "excitation_energy_eV": 7.6095, "equivalent_wavelength_nm": 162.933, "transition_dipole_norm_D": 1.613162}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 537.0, "relative_intensity": 0.029665364810864646}, {"wavenumber_cm-1": 644.0, "relative_intensity": 0.4108026854004633}, {"wavenumber_cm-1": 673.0, "relative_intensity": 0.26927445703924585}, {"wavenumber_cm-1": 862.0, "relative_intensity": 0.11195625474449418}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.28207335129326505}, {"wavenumber_cm-1": 1003.0, "relative_intensity": 0.15410738207225355}, {"wavenumber_cm-1": 1052.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1109.0, "relative_intensity": 0.18317261464842546}, {"wavenumber_cm-1": 1284.0, "relative_intensity": 0.3094147217714926}, {"wavenumber_cm-1": 1386.0, "relative_intensity": 0.07062960232789538}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.0340844607818985}, {"wavenumber_cm-1": 2843.0, "relative_intensity": 0.0891184764870292}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 0.24023402369635136}, {"wavenumber_cm-1": 2919.0, "relative_intensity": 0.14448071477536426}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.16749930002645344}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.575035757173294}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 644.0, "relative_intensity": 0.0396911297573779}, {"wavenumber_cm-1": 861.0, "relative_intensity": 0.04548273641188417}, {"wavenumber_cm-1": 1052.0, "relative_intensity": 0.04703111877458758}, {"wavenumber_cm-1": 1258.0, "relative_intensity": 0.046757372482655817}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.06002140871735495}, {"wavenumber_cm-1": 2147.0, "relative_intensity": 0.714751159147335}, {"wavenumber_cm-1": 2163.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2842.0, "relative_intensity": 0.42644918962490347}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 0.4665649513509959}, {"wavenumber_cm-1": 2919.0, "relative_intensity": 0.3273303321041954}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 0.7300377465487398}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.38332500913767986}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.2485594211686509}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.8551, "integration": 1}, {"shielding_ppm": 28.155050000000003, "integration": 2}, {"shielding_ppm": 29.765050000000002, "integration": 2}, {"shielding_ppm": 30.53746666666667, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 103.98005, "degeneracy": 2}, {"shielding_ppm": 109.65254999999999, "degeneracy": 2}, {"shielding_ppm": 120.0846, "degeneracy": 1}, {"shielding_ppm": 125.344, "degeneracy": 1}, {"shielding_ppm": 170.458, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC(C#C)OCC", "C#CC(C#C)C(=O)CC"]}
{"record_id": "MCB_QM9_A3_804232E39F552D6A", "masked_smiles": "[*:1](CC)CC(C)(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.0797789441405037, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3286, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.8812, "equivalent_wavelength_nm": 180.178, "transition_dipole_norm_D": 0.94568}, {"state": 2, "excitation_energy_eV": 7.4696, "equivalent_wavelength_nm": 165.985, "transition_dipole_norm_D": 0.101942}, {"state": 3, "excitation_energy_eV": 7.9383, "equivalent_wavelength_nm": 156.185, "transition_dipole_norm_D": 0.956608}, {"state": 4, "excitation_energy_eV": 8.2474, "equivalent_wavelength_nm": 150.331, "transition_dipole_norm_D": 0.529756}, {"state": 5, "excitation_energy_eV": 8.3177, "equivalent_wavelength_nm": 149.061, "transition_dipole_norm_D": 0.521648}, {"state": 6, "excitation_energy_eV": 8.3922, "equivalent_wavelength_nm": 147.737, "transition_dipole_norm_D": 1.66654}, {"state": 7, "excitation_energy_eV": 8.6801, "equivalent_wavelength_nm": 142.837, "transition_dipole_norm_D": 0.392252}, {"state": 8, "excitation_energy_eV": 8.691, "equivalent_wavelength_nm": 142.658, "transition_dipole_norm_D": 0.712739}, {"state": 9, "excitation_energy_eV": 8.7127, "equivalent_wavelength_nm": 142.303, "transition_dipole_norm_D": 1.451825}, {"state": 10, "excitation_energy_eV": 8.8763, "equivalent_wavelength_nm": 139.68, "transition_dipole_norm_D": 0.812567}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 870.0, "relative_intensity": 0.04501902522008868}, {"wavenumber_cm-1": 992.0, "relative_intensity": 0.07117389098107976}, {"wavenumber_cm-1": 1023.0, "relative_intensity": 0.05176331689513555}, {"wavenumber_cm-1": 1093.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1202.0, "relative_intensity": 0.06780223887388395}, {"wavenumber_cm-1": 1273.0, "relative_intensity": 0.03758543755751324}, {"wavenumber_cm-1": 1342.0, "relative_intensity": 0.1455434104836442}, {"wavenumber_cm-1": 1379.0, "relative_intensity": 0.15781872768959912}, {"wavenumber_cm-1": 1472.0, "relative_intensity": 0.11794809341327762}, {"wavenumber_cm-1": 2857.0, "relative_intensity": 0.5910184923453383}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 0.6056996143944151}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.43147249935719795}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.6271566360881107}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.4795061294120159}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1450.0, "relative_intensity": 0.08034486058106458}, {"wavenumber_cm-1": 2857.0, "relative_intensity": 0.402158325580098}, {"wavenumber_cm-1": 2872.0, "relative_intensity": 0.2762627860441156}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.4339285874934458}, {"wavenumber_cm-1": 3003.0, "relative_intensity": 0.39540125101570267}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.354349999999997, "integration": 2}, {"shielding_ppm": 28.69605, "integration": 2}, {"shielding_ppm": 30.581466666666667, "integration": 3}, {"shielding_ppm": 30.879, "integration": 9}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 103.9499, "degeneracy": 1}, {"shielding_ppm": 118.1866, "degeneracy": 1}, {"shielding_ppm": 150.343, "degeneracy": 1}, {"shielding_ppm": 160.1849, "degeneracy": 3}, {"shielding_ppm": 170.2553, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCC(=O)CC(C)(C)C", "CCOCC(C)(C)C"]}
{"record_id": "MCB_QM9_A3_0D5F32ECEAFB257A", "masked_smiles": "[*:1](CC)CC1(C)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.0451252372446376, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3344, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9464, "equivalent_wavelength_nm": 178.487, "transition_dipole_norm_D": 1.079729}, {"state": 2, "excitation_energy_eV": 7.5965, "equivalent_wavelength_nm": 163.212, "transition_dipole_norm_D": 0.870085}, {"state": 3, "excitation_energy_eV": 7.6366, "equivalent_wavelength_nm": 162.355, "transition_dipole_norm_D": 0.396097}, {"state": 4, "excitation_energy_eV": 7.9628, "equivalent_wavelength_nm": 155.704, "transition_dipole_norm_D": 0.169613}, {"state": 5, "excitation_energy_eV": 7.9876, "equivalent_wavelength_nm": 155.221, "transition_dipole_norm_D": 0.816871}, {"state": 6, "excitation_energy_eV": 8.1171, "equivalent_wavelength_nm": 152.744, "transition_dipole_norm_D": 0.88128}, {"state": 7, "excitation_energy_eV": 8.1979, "equivalent_wavelength_nm": 151.239, "transition_dipole_norm_D": 0.938601}, {"state": 8, "excitation_energy_eV": 8.2577, "equivalent_wavelength_nm": 150.144, "transition_dipole_norm_D": 0.715939}, {"state": 9, "excitation_energy_eV": 8.3452, "equivalent_wavelength_nm": 148.569, "transition_dipole_norm_D": 0.614467}, {"state": 10, "excitation_energy_eV": 8.4827, "equivalent_wavelength_nm": 146.161, "transition_dipole_norm_D": 0.413003}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 834.0, "relative_intensity": 0.04099440907412853}, {"wavenumber_cm-1": 913.0, "relative_intensity": 0.08028021595663831}, {"wavenumber_cm-1": 999.0, "relative_intensity": 0.09498517315688962}, {"wavenumber_cm-1": 1084.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1117.0, "relative_intensity": 0.2719844885095781}, {"wavenumber_cm-1": 1344.0, "relative_intensity": 0.16118527459595777}, {"wavenumber_cm-1": 1369.0, "relative_intensity": 0.12487587907200756}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.08850221698617952}, {"wavenumber_cm-1": 2855.0, "relative_intensity": 0.5388239316725902}, {"wavenumber_cm-1": 2873.0, "relative_intensity": 0.5763176015326287}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.20840784931886483}, {"wavenumber_cm-1": 2974.0, "relative_intensity": 0.17870345965012982}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 0.3337143221485583}, {"wavenumber_cm-1": 3098.0, "relative_intensity": 0.10283076180620654}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 708.0, "relative_intensity": 0.03665133135229181}, {"wavenumber_cm-1": 834.0, "relative_intensity": 0.04477755540294124}, {"wavenumber_cm-1": 913.0, "relative_intensity": 0.05039899977096549}, {"wavenumber_cm-1": 1042.0, "relative_intensity": 0.045230028803373463}, {"wavenumber_cm-1": 1212.0, "relative_intensity": 0.055924057861447524}, {"wavenumber_cm-1": 1256.0, "relative_intensity": 0.045418228789048436}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.04751217205357234}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.09194679635994644}, {"wavenumber_cm-1": 2855.0, "relative_intensity": 0.9366308840240839}, {"wavenumber_cm-1": 2873.0, "relative_intensity": 0.6939920241888887}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.7948650517636735}, {"wavenumber_cm-1": 2932.0, "relative_intensity": 0.8658187808042923}, {"wavenumber_cm-1": 2974.0, "relative_intensity": 0.39635211640417006}, {"wavenumber_cm-1": 2995.0, "relative_intensity": 0.7925528818214748}, {"wavenumber_cm-1": 3017.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3084.0, "relative_intensity": 0.4270997792276664}, {"wavenumber_cm-1": 3098.0, "relative_intensity": 0.2705019443920533}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.38175, "integration": 2}, {"shielding_ppm": 28.64165, "integration": 2}, {"shielding_ppm": 30.570933333333333, "integration": 3}, {"shielding_ppm": 30.657700000000002, "integration": 3}, {"shielding_ppm": 31.5423, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 105.4258, "degeneracy": 1}, {"shielding_ppm": 118.2626, "degeneracy": 1}, {"shielding_ppm": 165.4198, "degeneracy": 1}, {"shielding_ppm": 166.3963, "degeneracy": 1}, {"shielding_ppm": 170.1237, "degeneracy": 1}, {"shielding_ppm": 174.2578, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CCC(=O)CC1(C)CC1", "CCOCC1(C)CC1"]}
{"record_id": "MCB_QM9_A3_9FCBD2D389E1B5FA", "masked_smiles": "[*:1](C)[C@@H](C=O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.228369433001774, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2202, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.133, "equivalent_wavelength_nm": 299.986, "transition_dipole_norm_D": 0.333615}, {"state": 2, "excitation_energy_eV": 5.4114, "equivalent_wavelength_nm": 229.117, "transition_dipole_norm_D": 0.272515}, {"state": 3, "excitation_energy_eV": 6.4774, "equivalent_wavelength_nm": 191.41, "transition_dipole_norm_D": 0.849165}, {"state": 4, "excitation_energy_eV": 6.573, "equivalent_wavelength_nm": 188.626, "transition_dipole_norm_D": 1.059268}, {"state": 5, "excitation_energy_eV": 7.121, "equivalent_wavelength_nm": 174.111, "transition_dipole_norm_D": 0.460212}, {"state": 6, "excitation_energy_eV": 7.3116, "equivalent_wavelength_nm": 169.572, "transition_dipole_norm_D": 0.228472}, {"state": 7, "excitation_energy_eV": 7.3936, "equivalent_wavelength_nm": 167.691, "transition_dipole_norm_D": 0.482867}, {"state": 8, "excitation_energy_eV": 7.5698, "equivalent_wavelength_nm": 163.788, "transition_dipole_norm_D": 1.139142}, {"state": 9, "excitation_energy_eV": 7.6973, "equivalent_wavelength_nm": 161.075, "transition_dipole_norm_D": 0.205962}, {"state": 10, "excitation_energy_eV": 7.8853, "equivalent_wavelength_nm": 157.235, "transition_dipole_norm_D": 0.646083}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 543.0, "relative_intensity": 0.20149365459825525}, {"wavenumber_cm-1": 806.0, "relative_intensity": 0.07418227081651563}, {"wavenumber_cm-1": 911.0, "relative_intensity": 0.27861523052335185}, {"wavenumber_cm-1": 1049.0, "relative_intensity": 0.29045980164635604}, {"wavenumber_cm-1": 1093.0, "relative_intensity": 0.713766845523023}, {"wavenumber_cm-1": 1178.0, "relative_intensity": 0.14577377525998986}, {"wavenumber_cm-1": 1289.0, "relative_intensity": 0.0467833423771157}, {"wavenumber_cm-1": 1367.0, "relative_intensity": 0.1218842570286529}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.05860973924248781}, {"wavenumber_cm-1": 1459.0, "relative_intensity": 0.07252152028931527}, {"wavenumber_cm-1": 1749.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2809.0, "relative_intensity": 0.5085495215888975}, {"wavenumber_cm-1": 2885.0, "relative_intensity": 0.40643597591833597}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.2746434200073425}, {"wavenumber_cm-1": 3013.0, "relative_intensity": 0.26647987127823486}, {"wavenumber_cm-1": 3108.0, "relative_intensity": 0.07498945312358216}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 806.0, "relative_intensity": 0.05270545163354687}, {"wavenumber_cm-1": 921.0, "relative_intensity": 0.03791452903795785}, {"wavenumber_cm-1": 1174.0, "relative_intensity": 0.11677688909879393}, {"wavenumber_cm-1": 1347.0, "relative_intensity": 0.0352405005497995}, {"wavenumber_cm-1": 1437.0, "relative_intensity": 0.07495519687090382}, {"wavenumber_cm-1": 1459.0, "relative_intensity": 0.0595900976240352}, {"wavenumber_cm-1": 1749.0, "relative_intensity": 0.06860763092105981}, {"wavenumber_cm-1": 2809.0, "relative_intensity": 0.7936160727489647}, {"wavenumber_cm-1": 2886.0, "relative_intensity": 0.8561782695113521}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.2940372895196285}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.9766250611506565}, {"wavenumber_cm-1": 3031.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3092.0, "relative_intensity": 0.4494558903468437}, {"wavenumber_cm-1": 3108.0, "relative_intensity": 0.27621753364135004}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.5655, "integration": 1}, {"shielding_ppm": 28.210966666666668, "integration": 3}, {"shielding_ppm": 29.1833, "integration": 1}, {"shielding_ppm": 31.138, "integration": 1}, {"shielding_ppm": 31.32055, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -23.1998, "degeneracy": 1}, {"shielding_ppm": 94.6577, "degeneracy": 1}, {"shielding_ppm": 130.3129, "degeneracy": 1}, {"shielding_ppm": 171.9608, "degeneracy": 1}, {"shielding_ppm": 182.59555, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CO[C@@H](C=O)C1CC1", "CC(=O)[C@@H](C=O)C1CC1"]}
{"record_id": "MCB_QM9_A3_CD67FD0D0C427DA5", "masked_smiles": "[*:1](CC)CCC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.7252893820249904, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.235, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.479, "equivalent_wavelength_nm": 276.812, "transition_dipole_norm_D": 0.025141}, {"state": 2, "excitation_energy_eV": 6.5242, "equivalent_wavelength_nm": 190.037, "transition_dipole_norm_D": 0.677805}, {"state": 3, "excitation_energy_eV": 7.2684, "equivalent_wavelength_nm": 170.58, "transition_dipole_norm_D": 0.100983}, {"state": 4, "excitation_energy_eV": 7.3911, "equivalent_wavelength_nm": 167.748, "transition_dipole_norm_D": 0.145343}, {"state": 5, "excitation_energy_eV": 7.5246, "equivalent_wavelength_nm": 164.772, "transition_dipole_norm_D": 0.355827}, {"state": 6, "excitation_energy_eV": 7.5632, "equivalent_wavelength_nm": 163.931, "transition_dipole_norm_D": 0.348592}, {"state": 7, "excitation_energy_eV": 7.6794, "equivalent_wavelength_nm": 161.45, "transition_dipole_norm_D": 0.215874}, {"state": 8, "excitation_energy_eV": 7.7794, "equivalent_wavelength_nm": 159.375, "transition_dipole_norm_D": 0.161089}, {"state": 9, "excitation_energy_eV": 8.1318, "equivalent_wavelength_nm": 152.468, "transition_dipole_norm_D": 1.253468}, {"state": 10, "excitation_energy_eV": 8.2199, "equivalent_wavelength_nm": 150.834, "transition_dipole_norm_D": 0.50185}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 627.0, "relative_intensity": 0.029460758538816263}, {"wavenumber_cm-1": 781.0, "relative_intensity": 0.0323399346357649}, {"wavenumber_cm-1": 898.0, "relative_intensity": 0.06524263275757156}, {"wavenumber_cm-1": 925.0, "relative_intensity": 0.05239321928995133}, {"wavenumber_cm-1": 954.0, "relative_intensity": 0.07256259493459205}, {"wavenumber_cm-1": 991.0, "relative_intensity": 0.059678809434600716}, {"wavenumber_cm-1": 1034.0, "relative_intensity": 0.09132359545866393}, {"wavenumber_cm-1": 1088.0, "relative_intensity": 0.23164983268201206}, {"wavenumber_cm-1": 1109.0, "relative_intensity": 0.14170735975539875}, {"wavenumber_cm-1": 1152.0, "relative_intensity": 0.05617344760384505}, {"wavenumber_cm-1": 1252.0, "relative_intensity": 0.11931457833403095}, {"wavenumber_cm-1": 1329.0, "relative_intensity": 0.2537533181971421}, {"wavenumber_cm-1": 1354.0, "relative_intensity": 0.15265480327634012}, {"wavenumber_cm-1": 1413.0, "relative_intensity": 0.12854744535021456}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.183819698157178}, {"wavenumber_cm-1": 1719.0, "relative_intensity": 0.8180917880056607}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.5095820376455747}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 828.0, "relative_intensity": 0.04455159070113595}, {"wavenumber_cm-1": 1329.0, "relative_intensity": 0.0347508704959606}, {"wavenumber_cm-1": 1414.0, "relative_intensity": 0.05604147391927009}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.09880776456771655}, {"wavenumber_cm-1": 2882.0, "relative_intensity": 0.5147637238802735}, {"wavenumber_cm-1": 2893.0, "relative_intensity": 0.38663752851234956}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.8560663010287264}, {"wavenumber_cm-1": 2939.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.6857367756398548}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 0.33553113410035545}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.323, "integration": 2}, {"shielding_ppm": 29.38985, "integration": 2}, {"shielding_ppm": 30.320999999999998, "integration": 2}, {"shielding_ppm": 30.403, "integration": 1}, {"shielding_ppm": 30.803533333333334, "integration": 3}, {"shielding_ppm": 30.892866666666666, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 143.1666, "degeneracy": 1}, {"shielding_ppm": 148.1894, "degeneracy": 1}, {"shielding_ppm": 153.5059, "degeneracy": 1}, {"shielding_ppm": 154.1115, "degeneracy": 1}, {"shielding_ppm": 163.84015, "degeneracy": 2}, {"shielding_ppm": 178.5192, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCC(=O)CCC(C)C", "CCOCCC(C)C"]}
{"record_id": "MCB_QM9_A3_D316E49E71315C17", "masked_smiles": "[*:1](CCC)C(C)(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.1566564963596162, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3248, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.7914, "equivalent_wavelength_nm": 182.561, "transition_dipole_norm_D": 0.151299}, {"state": 2, "excitation_energy_eV": 7.2415, "equivalent_wavelength_nm": 171.213, "transition_dipole_norm_D": 0.418794}, {"state": 3, "excitation_energy_eV": 7.8723, "equivalent_wavelength_nm": 157.494, "transition_dipole_norm_D": 0.318098}, {"state": 4, "excitation_energy_eV": 7.9476, "equivalent_wavelength_nm": 156.002, "transition_dipole_norm_D": 0.6774}, {"state": 5, "excitation_energy_eV": 8.0675, "equivalent_wavelength_nm": 153.684, "transition_dipole_norm_D": 0.51194}, {"state": 6, "excitation_energy_eV": 8.1632, "equivalent_wavelength_nm": 151.882, "transition_dipole_norm_D": 0.805895}, {"state": 7, "excitation_energy_eV": 8.4495, "equivalent_wavelength_nm": 146.736, "transition_dipole_norm_D": 0.003495}, {"state": 8, "excitation_energy_eV": 8.477, "equivalent_wavelength_nm": 146.26, "transition_dipole_norm_D": 0.754277}, {"state": 9, "excitation_energy_eV": 8.7461, "equivalent_wavelength_nm": 141.759, "transition_dipole_norm_D": 0.871109}, {"state": 10, "excitation_energy_eV": 8.7641, "equivalent_wavelength_nm": 141.468, "transition_dipole_norm_D": 0.918387}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 848.0, "relative_intensity": 0.1520474546193019}, {"wavenumber_cm-1": 881.0, "relative_intensity": 0.0608596565874032}, {"wavenumber_cm-1": 1006.0, "relative_intensity": 0.13085004109034312}, {"wavenumber_cm-1": 1054.0, "relative_intensity": 0.9866726198193411}, {"wavenumber_cm-1": 1180.0, "relative_intensity": 0.6478312211182691}, {"wavenumber_cm-1": 1208.0, "relative_intensity": 0.1893422417834329}, {"wavenumber_cm-1": 1231.0, "relative_intensity": 0.1689947261772926}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.22757467502447257}, {"wavenumber_cm-1": 1382.0, "relative_intensity": 0.11576463298142683}, {"wavenumber_cm-1": 1453.0, "relative_intensity": 0.13228409382378947}, {"wavenumber_cm-1": 1479.0, "relative_intensity": 0.09869216429209537}, {"wavenumber_cm-1": 2872.0, "relative_intensity": 0.25541145681005595}, {"wavenumber_cm-1": 2899.0, "relative_intensity": 0.2612118448900646}, {"wavenumber_cm-1": 2929.0, "relative_intensity": 0.6189770580134996}, {"wavenumber_cm-1": 3000.0, "relative_intensity": 1.0}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1446.0, "relative_intensity": 0.0898421412294555}, {"wavenumber_cm-1": 2872.0, "relative_intensity": 0.15187136375365967}, {"wavenumber_cm-1": 2899.0, "relative_intensity": 0.17273465245454228}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.4936562417811197}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2957.0, "relative_intensity": 0.27517016408069594}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.5864689677890188}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.524749999999997, "integration": 2}, {"shielding_ppm": 30.2022, "integration": 2}, {"shielding_ppm": 30.646122222222218, "integration": 9}, {"shielding_ppm": 30.9305, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 112.0127, "degeneracy": 1}, {"shielding_ppm": 121.598, "degeneracy": 1}, {"shielding_ppm": 159.4478, "degeneracy": 1}, {"shielding_ppm": 159.48506666666665, "degeneracy": 3}, {"shielding_ppm": 175.9491, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCCOC(C)(C)C", "CCCC(=O)C(C)(C)C"]}
{"record_id": "MCB_QM9_A3_3C48CDD9CF8488CE", "masked_smiles": "[*:1](C)CC(C)(C)CC", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.173787224984305, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3282, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.926, "equivalent_wavelength_nm": 179.013, "transition_dipole_norm_D": 1.001026}, {"state": 2, "excitation_energy_eV": 7.6161, "equivalent_wavelength_nm": 162.792, "transition_dipole_norm_D": 0.683354}, {"state": 3, "excitation_energy_eV": 7.945, "equivalent_wavelength_nm": 156.053, "transition_dipole_norm_D": 0.65907}, {"state": 4, "excitation_energy_eV": 8.2581, "equivalent_wavelength_nm": 150.136, "transition_dipole_norm_D": 0.268714}, {"state": 5, "excitation_energy_eV": 8.2635, "equivalent_wavelength_nm": 150.038, "transition_dipole_norm_D": 0.337084}, {"state": 6, "excitation_energy_eV": 8.3549, "equivalent_wavelength_nm": 148.397, "transition_dipole_norm_D": 1.251533}, {"state": 7, "excitation_energy_eV": 8.4378, "equivalent_wavelength_nm": 146.939, "transition_dipole_norm_D": 0.134486}, {"state": 8, "excitation_energy_eV": 8.5935, "equivalent_wavelength_nm": 144.277, "transition_dipole_norm_D": 1.193395}, {"state": 9, "excitation_energy_eV": 8.7344, "equivalent_wavelength_nm": 141.949, "transition_dipole_norm_D": 0.54625}, {"state": 10, "excitation_energy_eV": 8.8118, "equivalent_wavelength_nm": 140.702, "transition_dipole_norm_D": 0.21674}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 934.0, "relative_intensity": 0.09978280876963197}, {"wavenumber_cm-1": 953.0, "relative_intensity": 0.08412574108345357}, {"wavenumber_cm-1": 1099.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1166.0, "relative_intensity": 0.25587860684652936}, {"wavenumber_cm-1": 1355.0, "relative_intensity": 0.0904995683397544}, {"wavenumber_cm-1": 1384.0, "relative_intensity": 0.08834416960494282}, {"wavenumber_cm-1": 1448.0, "relative_intensity": 0.15627204997148172}, {"wavenumber_cm-1": 2842.0, "relative_intensity": 0.28113713689904096}, {"wavenumber_cm-1": 2868.0, "relative_intensity": 0.7749328372156473}, {"wavenumber_cm-1": 2904.0, "relative_intensity": 0.593065917691858}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.5430085520007932}, {"wavenumber_cm-1": 2987.0, "relative_intensity": 0.7050080165878101}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.5291825535511083}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1436.0, "relative_intensity": 0.11765056854922992}, {"wavenumber_cm-1": 2842.0, "relative_intensity": 0.10920723896498598}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.5114098171133371}, {"wavenumber_cm-1": 2902.0, "relative_intensity": 0.31385496447792033}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.4282339076924837}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.5361960325603691}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.4355, "integration": 3}, {"shielding_ppm": 28.8472, "integration": 2}, {"shielding_ppm": 30.68835, "integration": 2}, {"shielding_ppm": 30.891483333333337, "integration": 6}, {"shielding_ppm": 30.894233333333332, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 101.7221, "degeneracy": 1}, {"shielding_ppm": 127.7609, "degeneracy": 1}, {"shielding_ppm": 147.3077, "degeneracy": 1}, {"shielding_ppm": 151.6091, "degeneracy": 1}, {"shielding_ppm": 165.16895, "degeneracy": 2}, {"shielding_ppm": 178.3696, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCC(C)(C)CC(C)=O", "CCC(C)(C)COC"]}
{"record_id": "MCB_QM9_A3_2F119352D7894AE6", "masked_smiles": "[*:1](C)C1(C)CCCC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.2353984010207417, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3244, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.7989, "equivalent_wavelength_nm": 182.359, "transition_dipole_norm_D": 0.139956}, {"state": 2, "excitation_energy_eV": 7.3394, "equivalent_wavelength_nm": 168.93, "transition_dipole_norm_D": 0.552805}, {"state": 3, "excitation_energy_eV": 7.6122, "equivalent_wavelength_nm": 162.876, "transition_dipole_norm_D": 0.502381}, {"state": 4, "excitation_energy_eV": 7.9364, "equivalent_wavelength_nm": 156.222, "transition_dipole_norm_D": 0.372915}, {"state": 5, "excitation_energy_eV": 8.1201, "equivalent_wavelength_nm": 152.688, "transition_dipole_norm_D": 0.749213}, {"state": 6, "excitation_energy_eV": 8.4156, "equivalent_wavelength_nm": 147.327, "transition_dipole_norm_D": 0.376136}, {"state": 7, "excitation_energy_eV": 8.4403, "equivalent_wavelength_nm": 146.895, "transition_dipole_norm_D": 0.340957}, {"state": 8, "excitation_energy_eV": 8.4862, "equivalent_wavelength_nm": 146.101, "transition_dipole_norm_D": 0.6021}, {"state": 9, "excitation_energy_eV": 8.4939, "equivalent_wavelength_nm": 145.969, "transition_dipole_norm_D": 0.215799}, {"state": 10, "excitation_energy_eV": 8.6826, "equivalent_wavelength_nm": 142.796, "transition_dipole_norm_D": 0.399532}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 778.0, "relative_intensity": 0.08249486720561737}, {"wavenumber_cm-1": 833.0, "relative_intensity": 0.06920567033371346}, {"wavenumber_cm-1": 1015.0, "relative_intensity": 0.10314768730206506}, {"wavenumber_cm-1": 1062.0, "relative_intensity": 0.8403093321215861}, {"wavenumber_cm-1": 1107.0, "relative_intensity": 0.13782261399519566}, {"wavenumber_cm-1": 1141.0, "relative_intensity": 0.0963614490853847}, {"wavenumber_cm-1": 1222.0, "relative_intensity": 0.18363950521330955}, {"wavenumber_cm-1": 1285.0, "relative_intensity": 0.05988137323496684}, {"wavenumber_cm-1": 1322.0, "relative_intensity": 0.05957375557980152}, {"wavenumber_cm-1": 1361.0, "relative_intensity": 0.09296822588199692}, {"wavenumber_cm-1": 1461.0, "relative_intensity": 0.13336545209986908}, {"wavenumber_cm-1": 2887.0, "relative_intensity": 0.4025013037969639}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.9798895352489478}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 833.0, "relative_intensity": 0.0357252673105008}, {"wavenumber_cm-1": 1442.0, "relative_intensity": 0.08766358170801662}, {"wavenumber_cm-1": 2887.0, "relative_intensity": 0.34348856762991664}, {"wavenumber_cm-1": 2938.0, "relative_intensity": 0.8968203265977682}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.5837753575473251}, {"wavenumber_cm-1": 2996.0, "relative_intensity": 0.8601623352296016}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.636033333333334, "integration": 3}, {"shielding_ppm": 30.135424999999998, "integration": 4}, {"shielding_ppm": 30.1593, "integration": 4}, {"shielding_ppm": 30.564766666666667, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 99.0294, "degeneracy": 1}, {"shielding_ppm": 137.2252, "degeneracy": 1}, {"shielding_ppm": 147.4404, "degeneracy": 2}, {"shielding_ppm": 159.15179999999998, "degeneracy": 2}, {"shielding_ppm": 164.1271, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CC(=O)C1(C)CCCC1", "COC1(C)CCCC1"]}
{"record_id": "MCB_QM9_A3_47B9859ADE985B3D", "masked_smiles": "[*:1](CC=O)C(C)(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.484301840104505, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2294, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.2518, "equivalent_wavelength_nm": 291.604, "transition_dipole_norm_D": 0.049711}, {"state": 2, "excitation_energy_eV": 5.4282, "equivalent_wavelength_nm": 228.408, "transition_dipole_norm_D": 0.356059}, {"state": 3, "excitation_energy_eV": 6.7597, "equivalent_wavelength_nm": 183.417, "transition_dipole_norm_D": 0.072082}, {"state": 4, "excitation_energy_eV": 7.1453, "equivalent_wavelength_nm": 173.519, "transition_dipole_norm_D": 0.174264}, {"state": 5, "excitation_energy_eV": 7.2048, "equivalent_wavelength_nm": 172.086, "transition_dipole_norm_D": 0.518202}, {"state": 6, "excitation_energy_eV": 7.8703, "equivalent_wavelength_nm": 157.534, "transition_dipole_norm_D": 0.672397}, {"state": 7, "excitation_energy_eV": 7.895, "equivalent_wavelength_nm": 157.041, "transition_dipole_norm_D": 0.538466}, {"state": 8, "excitation_energy_eV": 7.9642, "equivalent_wavelength_nm": 155.677, "transition_dipole_norm_D": 0.856756}, {"state": 9, "excitation_energy_eV": 8.0458, "equivalent_wavelength_nm": 154.098, "transition_dipole_norm_D": 0.070988}, {"state": 10, "excitation_energy_eV": 8.3251, "equivalent_wavelength_nm": 148.928, "transition_dipole_norm_D": 1.212222}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 545.0, "relative_intensity": 0.09467209093549647}, {"wavenumber_cm-1": 852.0, "relative_intensity": 0.19543445032963594}, {"wavenumber_cm-1": 1004.0, "relative_intensity": 0.14437919042241593}, {"wavenumber_cm-1": 1078.0, "relative_intensity": 0.6923050681711291}, {"wavenumber_cm-1": 1178.0, "relative_intensity": 0.44440936864150055}, {"wavenumber_cm-1": 1214.0, "relative_intensity": 0.11923899943933385}, {"wavenumber_cm-1": 1232.0, "relative_intensity": 0.12752953896182553}, {"wavenumber_cm-1": 1353.0, "relative_intensity": 0.20270399745144402}, {"wavenumber_cm-1": 1382.0, "relative_intensity": 0.07640594982355896}, {"wavenumber_cm-1": 1432.0, "relative_intensity": 0.07957116010881904}, {"wavenumber_cm-1": 1470.0, "relative_intensity": 0.08284294184116432}, {"wavenumber_cm-1": 1749.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2814.0, "relative_intensity": 0.35223763432220995}, {"wavenumber_cm-1": 2883.0, "relative_intensity": 0.16772181264045388}, {"wavenumber_cm-1": 2930.0, "relative_intensity": 0.26267561971610687}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.5168513686424872}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1439.0, "relative_intensity": 0.06874172269975247}, {"wavenumber_cm-1": 1749.0, "relative_intensity": 0.03306541246446582}, {"wavenumber_cm-1": 2814.0, "relative_intensity": 0.26795803572205285}, {"wavenumber_cm-1": 2883.0, "relative_intensity": 0.19472923450054222}, {"wavenumber_cm-1": 2939.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.5849779990146496}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.4466, "integration": 1}, {"shielding_ppm": 27.9198, "integration": 2}, {"shielding_ppm": 30.579322222222217, "integration": 9}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -23.8682, "degeneracy": 1}, {"shielding_ppm": 110.6894, "degeneracy": 1}, {"shielding_ppm": 117.1251, "degeneracy": 1}, {"shielding_ppm": 160.0093, "degeneracy": 3}]}}, "candidate_completed_smiles": ["CC(C)(C)OCC=O", "CC(C)(C)C(=O)CC=O"]}
{"record_id": "MCB_QM9_A3_A2B5123D6703CB27", "masked_smiles": "[*:1](C=O)C(CO)CO", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 4.462725033480968, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2684, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.6371, "equivalent_wavelength_nm": 219.943, "transition_dipole_norm_D": 0.269682}, {"state": 2, "excitation_energy_eV": 6.3345, "equivalent_wavelength_nm": 195.728, "transition_dipole_norm_D": 0.560843}, {"state": 3, "excitation_energy_eV": 6.9162, "equivalent_wavelength_nm": 179.266, "transition_dipole_norm_D": 0.887297}, {"state": 4, "excitation_energy_eV": 7.128, "equivalent_wavelength_nm": 173.94, "transition_dipole_norm_D": 0.307251}, {"state": 5, "excitation_energy_eV": 7.4933, "equivalent_wavelength_nm": 165.46, "transition_dipole_norm_D": 0.542796}, {"state": 6, "excitation_energy_eV": 7.5607, "equivalent_wavelength_nm": 163.985, "transition_dipole_norm_D": 0.681276}, {"state": 7, "excitation_energy_eV": 7.66, "equivalent_wavelength_nm": 161.859, "transition_dipole_norm_D": 0.704429}, {"state": 8, "excitation_energy_eV": 7.9553, "equivalent_wavelength_nm": 155.851, "transition_dipole_norm_D": 1.740229}, {"state": 9, "excitation_energy_eV": 7.988, "equivalent_wavelength_nm": 155.213, "transition_dipole_norm_D": 0.834757}, {"state": 10, "excitation_energy_eV": 8.1399, "equivalent_wavelength_nm": 152.317, "transition_dipole_norm_D": 1.031455}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 594.0, "relative_intensity": 0.2521138432262367}, {"wavenumber_cm-1": 796.0, "relative_intensity": 0.04115542788188427}, {"wavenumber_cm-1": 939.0, "relative_intensity": 0.09291189186043654}, {"wavenumber_cm-1": 1025.0, "relative_intensity": 0.35242795797384846}, {"wavenumber_cm-1": 1064.0, "relative_intensity": 0.22096109236895464}, {"wavenumber_cm-1": 1123.0, "relative_intensity": 0.7546206549768298}, {"wavenumber_cm-1": 1186.0, "relative_intensity": 0.1474173153419338}, {"wavenumber_cm-1": 1208.0, "relative_intensity": 0.09110619155974355}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.08257505055285336}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.049464825173298005}, {"wavenumber_cm-1": 1411.0, "relative_intensity": 0.14101459420139667}, {"wavenumber_cm-1": 1774.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2856.0, "relative_intensity": 0.18469927989245233}, {"wavenumber_cm-1": 2926.0, "relative_intensity": 0.13487030897796098}, {"wavenumber_cm-1": 2960.0, "relative_intensity": 0.08378595274412594}, {"wavenumber_cm-1": 2992.0, "relative_intensity": 0.05428084674414386}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.2912450981408066}, {"wavenumber_cm-1": 3649.0, "relative_intensity": 0.11127087832093527}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 554.0, "relative_intensity": 0.03767810289850106}, {"wavenumber_cm-1": 796.0, "relative_intensity": 0.043931477072941136}, {"wavenumber_cm-1": 1209.0, "relative_intensity": 0.04232210826473165}, {"wavenumber_cm-1": 1285.0, "relative_intensity": 0.04590135115029584}, {"wavenumber_cm-1": 1444.0, "relative_intensity": 0.06389227304173066}, {"wavenumber_cm-1": 1774.0, "relative_intensity": 0.09792662593395357}, {"wavenumber_cm-1": 2859.0, "relative_intensity": 0.7960060663277311}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 0.46827251917993196}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2961.0, "relative_intensity": 0.5853798677475455}, {"wavenumber_cm-1": 2992.0, "relative_intensity": 0.5269550714521197}, {"wavenumber_cm-1": 3592.0, "relative_intensity": 0.28325185128138214}, {"wavenumber_cm-1": 3649.0, "relative_intensity": 0.2510567985625489}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.9885, "integration": 1}, {"shielding_ppm": 27.55525, "integration": 4}, {"shielding_ppm": 27.889, "integration": 1}, {"shielding_ppm": 29.452849999999998, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 20.8466, "degeneracy": 1}, {"shielding_ppm": 106.7949, "degeneracy": 1}, {"shielding_ppm": 117.11005, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=COC(CO)CO", "O=CC(=O)C(CO)CO"]}
{"record_id": "MCB_QM9_A3_49E99A99315E5E96", "masked_smiles": "[*:1](C#N)n1cnnc1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.457241052220207, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1724, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 3.7653, "equivalent_wavelength_nm": 329.281, "transition_dipole_norm_D": 0.014755}, {"state": 2, "excitation_energy_eV": 4.3078, "equivalent_wavelength_nm": 287.813, "transition_dipole_norm_D": 0.443611}, {"state": 3, "excitation_energy_eV": 4.3426, "equivalent_wavelength_nm": 285.507, "transition_dipole_norm_D": 0.127612}, {"state": 4, "excitation_energy_eV": 5.2527, "equivalent_wavelength_nm": 236.039, "transition_dipole_norm_D": 0.258017}, {"state": 5, "excitation_energy_eV": 5.5789, "equivalent_wavelength_nm": 222.238, "transition_dipole_norm_D": 3.223542}, {"state": 6, "excitation_energy_eV": 6.0906, "equivalent_wavelength_nm": 203.566, "transition_dipole_norm_D": 0.158625}, {"state": 7, "excitation_energy_eV": 6.2132, "equivalent_wavelength_nm": 199.55, "transition_dipole_norm_D": 0.154811}, {"state": 8, "excitation_energy_eV": 6.5589, "equivalent_wavelength_nm": 189.032, "transition_dipole_norm_D": 1.202596}, {"state": 9, "excitation_energy_eV": 6.6972, "equivalent_wavelength_nm": 185.128, "transition_dipole_norm_D": 0.744837}, {"state": 10, "excitation_energy_eV": 6.7575, "equivalent_wavelength_nm": 183.476, "transition_dipole_norm_D": 1.205185}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 585.0, "relative_intensity": 0.055784620601916905}, {"wavenumber_cm-1": 720.0, "relative_intensity": 0.04954920648097351}, {"wavenumber_cm-1": 820.0, "relative_intensity": 0.08201754671277293}, {"wavenumber_cm-1": 908.0, "relative_intensity": 0.056498726603373094}, {"wavenumber_cm-1": 959.0, "relative_intensity": 0.3750178273276426}, {"wavenumber_cm-1": 1026.0, "relative_intensity": 0.11431119259961144}, {"wavenumber_cm-1": 1189.0, "relative_intensity": 0.3937977674838702}, {"wavenumber_cm-1": 1233.0, "relative_intensity": 0.35862022766244905}, {"wavenumber_cm-1": 1342.0, "relative_intensity": 0.8891771232029336}, {"wavenumber_cm-1": 1481.0, "relative_intensity": 0.3579705821448702}, {"wavenumber_cm-1": 1728.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2275.0, "relative_intensity": 0.09584075838542921}, {"wavenumber_cm-1": 3167.0, "relative_intensity": 0.026640867749232307}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 655.0, "relative_intensity": 0.06282171079679696}, {"wavenumber_cm-1": 907.0, "relative_intensity": 0.10331924172995983}, {"wavenumber_cm-1": 959.0, "relative_intensity": 0.04271134365145784}, {"wavenumber_cm-1": 1026.0, "relative_intensity": 0.043523179024131435}, {"wavenumber_cm-1": 1189.0, "relative_intensity": 0.0617415952194188}, {"wavenumber_cm-1": 1233.0, "relative_intensity": 0.054095568594403814}, {"wavenumber_cm-1": 1481.0, "relative_intensity": 0.15865271941533354}, {"wavenumber_cm-1": 1728.0, "relative_intensity": 0.4464855443989963}, {"wavenumber_cm-1": 2275.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3153.0, "relative_intensity": 0.29094453130595993}, {"wavenumber_cm-1": 3167.0, "relative_intensity": 0.5456013015689639}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.978, "integration": 2}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 43.54755, "degeneracy": 2}, {"shielding_ppm": 72.5225, "degeneracy": 1}]}}, "candidate_completed_smiles": ["N#CCn1cnnc1", "N#CC(=O)n1cnnc1"]}
{"record_id": "MCB_QM9_A3_E1262DF703B497E5", "masked_smiles": "[*:1](OC)C1COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.510199621844517, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3267, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.8975, "equivalent_wavelength_nm": 179.752, "transition_dipole_norm_D": 0.093626}, {"state": 2, "excitation_energy_eV": 6.9863, "equivalent_wavelength_nm": 177.468, "transition_dipole_norm_D": 0.949426}, {"state": 3, "excitation_energy_eV": 7.1687, "equivalent_wavelength_nm": 172.952, "transition_dipole_norm_D": 1.167402}, {"state": 4, "excitation_energy_eV": 7.3344, "equivalent_wavelength_nm": 169.045, "transition_dipole_norm_D": 0.248919}, {"state": 5, "excitation_energy_eV": 7.6656, "equivalent_wavelength_nm": 161.741, "transition_dipole_norm_D": 0.0673}, {"state": 6, "excitation_energy_eV": 7.7377, "equivalent_wavelength_nm": 160.234, "transition_dipole_norm_D": 0.392589}, {"state": 7, "excitation_energy_eV": 7.8972, "equivalent_wavelength_nm": 156.998, "transition_dipole_norm_D": 0.818862}, {"state": 8, "excitation_energy_eV": 8.0166, "equivalent_wavelength_nm": 154.659, "transition_dipole_norm_D": 0.500664}, {"state": 9, "excitation_energy_eV": 8.1275, "equivalent_wavelength_nm": 152.549, "transition_dipole_norm_D": 0.865647}, {"state": 10, "excitation_energy_eV": 8.2798, "equivalent_wavelength_nm": 149.743, "transition_dipole_norm_D": 0.78588}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 844.0, "relative_intensity": 0.09186259460235709}, {"wavenumber_cm-1": 916.0, "relative_intensity": 0.09988801265157904}, {"wavenumber_cm-1": 943.0, "relative_intensity": 0.19335708246037436}, {"wavenumber_cm-1": 981.0, "relative_intensity": 0.5680322669676494}, {"wavenumber_cm-1": 1031.0, "relative_intensity": 0.0693773764486481}, {"wavenumber_cm-1": 1096.0, "relative_intensity": 0.8986137620226724}, {"wavenumber_cm-1": 1160.0, "relative_intensity": 0.140286856691118}, {"wavenumber_cm-1": 1184.0, "relative_intensity": 0.1334920113943824}, {"wavenumber_cm-1": 1217.0, "relative_intensity": 0.0587153091665796}, {"wavenumber_cm-1": 1308.0, "relative_intensity": 0.033763482990813214}, {"wavenumber_cm-1": 1385.0, "relative_intensity": 0.13346067123880065}, {"wavenumber_cm-1": 1451.0, "relative_intensity": 0.07695734924021512}, {"wavenumber_cm-1": 2844.0, "relative_intensity": 0.29736839290749617}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 0.8392764312781076}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2951.0, "relative_intensity": 0.335952412118666}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.3766985476159359}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.20802166835710773}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1031.0, "relative_intensity": 0.05059958151644194}, {"wavenumber_cm-1": 1119.0, "relative_intensity": 0.03532622724519163}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.07055918382690718}, {"wavenumber_cm-1": 1488.0, "relative_intensity": 0.06485636308445049}, {"wavenumber_cm-1": 2844.0, "relative_intensity": 0.28566022858794066}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2911.0, "relative_intensity": 0.5746491941671388}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.9039082592741287}, {"wavenumber_cm-1": 2951.0, "relative_intensity": 0.4440191069068073}, {"wavenumber_cm-1": 2966.0, "relative_intensity": 0.48478315609453637}, {"wavenumber_cm-1": 2986.0, "relative_intensity": 0.3825546413180853}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.42711438863559853}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.171225, "integration": 4}, {"shielding_ppm": 28.389066666666665, "integration": 3}, {"shielding_ppm": 28.7782, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 110.94485, "degeneracy": 2}, {"shielding_ppm": 127.2667, "degeneracy": 1}, {"shielding_ppm": 149.1419, "degeneracy": 1}]}}, "candidate_completed_smiles": ["COC(=O)C1COC1", "COCC1COC1"]}
{"record_id": "MCB_QM9_A3_770746CF42201E53", "masked_smiles": "[*:1](COC)C(F)(F)F", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.5213728553279253, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3487, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 7.2822, "equivalent_wavelength_nm": 170.257, "transition_dipole_norm_D": 1.124523}, {"state": 2, "excitation_energy_eV": 7.9907, "equivalent_wavelength_nm": 155.161, "transition_dipole_norm_D": 0.178674}, {"state": 3, "excitation_energy_eV": 8.2644, "equivalent_wavelength_nm": 150.022, "transition_dipole_norm_D": 0.857856}, {"state": 4, "excitation_energy_eV": 8.7395, "equivalent_wavelength_nm": 141.866, "transition_dipole_norm_D": 1.219475}, {"state": 5, "excitation_energy_eV": 8.9675, "equivalent_wavelength_nm": 138.259, "transition_dipole_norm_D": 0.913366}, {"state": 6, "excitation_energy_eV": 9.0672, "equivalent_wavelength_nm": 136.739, "transition_dipole_norm_D": 0.802686}, {"state": 7, "excitation_energy_eV": 9.1245, "equivalent_wavelength_nm": 135.881, "transition_dipole_norm_D": 0.244533}, {"state": 8, "excitation_energy_eV": 9.5057, "equivalent_wavelength_nm": 130.431, "transition_dipole_norm_D": 0.760518}, {"state": 9, "excitation_energy_eV": 9.7735, "equivalent_wavelength_nm": 126.858, "transition_dipole_norm_D": 0.910802}, {"state": 10, "excitation_energy_eV": 9.9098, "equivalent_wavelength_nm": 125.113, "transition_dipole_norm_D": 0.084894}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 634.0, "relative_intensity": 0.06631860733148516}, {"wavenumber_cm-1": 809.0, "relative_intensity": 0.05286188858616041}, {"wavenumber_cm-1": 970.0, "relative_intensity": 0.27250874387210655}, {"wavenumber_cm-1": 1028.0, "relative_intensity": 0.139005326300769}, {"wavenumber_cm-1": 1098.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1149.0, "relative_intensity": 0.26762277772789306}, {"wavenumber_cm-1": 1187.0, "relative_intensity": 0.1261491354425113}, {"wavenumber_cm-1": 1217.0, "relative_intensity": 0.4558771553110185}, {"wavenumber_cm-1": 1283.0, "relative_intensity": 0.09148624687531659}, {"wavenumber_cm-1": 1323.0, "relative_intensity": 0.1878086518539944}, {"wavenumber_cm-1": 1396.0, "relative_intensity": 0.13661573494037565}, {"wavenumber_cm-1": 1434.0, "relative_intensity": 0.05959430983291758}, {"wavenumber_cm-1": 2881.0, "relative_intensity": 0.21808948457803914}, {"wavenumber_cm-1": 2910.0, "relative_intensity": 0.18496207859269556}, {"wavenumber_cm-1": 3015.0, "relative_intensity": 0.08069100483705505}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1283.0, "relative_intensity": 0.04141921368572754}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.10756757480982633}, {"wavenumber_cm-1": 2882.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2909.0, "relative_intensity": 0.3887952085700342}, {"wavenumber_cm-1": 2970.0, "relative_intensity": 0.39377123468063846}, {"wavenumber_cm-1": 3016.0, "relative_intensity": 0.5784926678809184}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.23435, "integration": 2}, {"shielding_ppm": 28.371466666666663, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 54.2977, "degeneracy": 1}, {"shielding_ppm": 118.7702, "degeneracy": 1}, {"shielding_ppm": 127.174, "degeneracy": 1}]}}, "candidate_completed_smiles": ["COCC(=O)C(F)(F)F", "COCCC(F)(F)F"]}
{"record_id": "MCB_QM9_A3_A5EF11CDF9E14552", "masked_smiles": "[*:1](CC)N(C=O)C=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 5.031207831712635, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2119, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.2051, "equivalent_wavelength_nm": 294.842, "transition_dipole_norm_D": 0.293536}, {"state": 2, "excitation_energy_eV": 4.5751, "equivalent_wavelength_nm": 270.998, "transition_dipole_norm_D": 0.194985}, {"state": 3, "excitation_energy_eV": 4.8877, "equivalent_wavelength_nm": 253.666, "transition_dipole_norm_D": 0.151951}, {"state": 4, "excitation_energy_eV": 5.3078, "equivalent_wavelength_nm": 233.589, "transition_dipole_norm_D": 0.043496}, {"state": 5, "excitation_energy_eV": 6.2269, "equivalent_wavelength_nm": 199.111, "transition_dipole_norm_D": 1.167691}, {"state": 6, "excitation_energy_eV": 6.3069, "equivalent_wavelength_nm": 196.585, "transition_dipole_norm_D": 0.793463}, {"state": 7, "excitation_energy_eV": 6.3988, "equivalent_wavelength_nm": 193.762, "transition_dipole_norm_D": 2.312757}, {"state": 8, "excitation_energy_eV": 6.4798, "equivalent_wavelength_nm": 191.34, "transition_dipole_norm_D": 2.257138}, {"state": 9, "excitation_energy_eV": 7.0738, "equivalent_wavelength_nm": 175.272, "transition_dipole_norm_D": 0.247336}, {"state": 10, "excitation_energy_eV": 7.1253, "equivalent_wavelength_nm": 174.006, "transition_dipole_norm_D": 0.318121}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 517.0, "relative_intensity": 0.05759845807757451}, {"wavenumber_cm-1": 848.0, "relative_intensity": 0.3995168710720333}, {"wavenumber_cm-1": 895.0, "relative_intensity": 0.10022910412610948}, {"wavenumber_cm-1": 994.0, "relative_intensity": 0.07911184055251821}, {"wavenumber_cm-1": 1060.0, "relative_intensity": 0.04650124109497734}, {"wavenumber_cm-1": 1151.0, "relative_intensity": 0.6023930193398394}, {"wavenumber_cm-1": 1190.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1328.0, "relative_intensity": 0.12312218002180565}, {"wavenumber_cm-1": 1377.0, "relative_intensity": 0.051054578794347646}, {"wavenumber_cm-1": 1449.0, "relative_intensity": 0.04454331975791568}, {"wavenumber_cm-1": 1707.0, "relative_intensity": 0.896897342676408}, {"wavenumber_cm-1": 1731.0, "relative_intensity": 0.25530314537141957}, {"wavenumber_cm-1": 1797.0, "relative_intensity": 0.728364482204857}, {"wavenumber_cm-1": 2911.0, "relative_intensity": 0.1301849301904844}, {"wavenumber_cm-1": 2949.0, "relative_intensity": 0.06451387760415923}, {"wavenumber_cm-1": 3013.0, "relative_intensity": 0.05228330187626473}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 848.0, "relative_intensity": 0.04102799599803618}, {"wavenumber_cm-1": 1190.0, "relative_intensity": 0.03978710543653732}, {"wavenumber_cm-1": 1408.0, "relative_intensity": 0.10572546365993728}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.07601422729608824}, {"wavenumber_cm-1": 1732.0, "relative_intensity": 0.09905735705263684}, {"wavenumber_cm-1": 1797.0, "relative_intensity": 0.2053502833112754}, {"wavenumber_cm-1": 2911.0, "relative_intensity": 0.299979793046547}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.935342438318087}, {"wavenumber_cm-1": 2948.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2957.0, "relative_intensity": 0.9048338572278717}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.4507881554662031}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.9976, "integration": 2}, {"shielding_ppm": 29.1007, "integration": 2}, {"shielding_ppm": 30.555666666666667, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 24.439700000000002, "degeneracy": 2}, {"shielding_ppm": 154.7331, "degeneracy": 1}, {"shielding_ppm": 177.8274, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCCN(C=O)C=O", "CCC(=O)N(C=O)C=O"]}
{"record_id": "MCB_QM9_A3_446C8D96D87CEC39", "masked_smiles": "[*:1](CO)C(C#C)C#C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.7034737249920928, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.296, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.4724, "equivalent_wavelength_nm": 191.558, "transition_dipole_norm_D": 0.225231}, {"state": 2, "excitation_energy_eV": 6.6175, "equivalent_wavelength_nm": 187.358, "transition_dipole_norm_D": 0.071066}, {"state": 3, "excitation_energy_eV": 6.6961, "equivalent_wavelength_nm": 185.159, "transition_dipole_norm_D": 0.670611}, {"state": 4, "excitation_energy_eV": 6.7901, "equivalent_wavelength_nm": 182.596, "transition_dipole_norm_D": 0.086956}, {"state": 5, "excitation_energy_eV": 6.8019, "equivalent_wavelength_nm": 182.279, "transition_dipole_norm_D": 0.73139}, {"state": 6, "excitation_energy_eV": 6.8792, "equivalent_wavelength_nm": 180.231, "transition_dipole_norm_D": 0.234839}, {"state": 7, "excitation_energy_eV": 6.9608, "equivalent_wavelength_nm": 178.118, "transition_dipole_norm_D": 0.20692}, {"state": 8, "excitation_energy_eV": 7.3901, "equivalent_wavelength_nm": 167.771, "transition_dipole_norm_D": 1.011565}, {"state": 9, "excitation_energy_eV": 7.4345, "equivalent_wavelength_nm": 166.769, "transition_dipole_norm_D": 0.652082}, {"state": 10, "excitation_energy_eV": 7.4979, "equivalent_wavelength_nm": 165.359, "transition_dipole_norm_D": 0.324814}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 569.0, "relative_intensity": 0.20134030568775038}, {"wavenumber_cm-1": 651.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 768.0, "relative_intensity": 0.035486349189787686}, {"wavenumber_cm-1": 839.0, "relative_intensity": 0.05751745533134233}, {"wavenumber_cm-1": 997.0, "relative_intensity": 0.4376186012091109}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 0.3112972617796952}, {"wavenumber_cm-1": 1193.0, "relative_intensity": 0.22297097599800675}, {"wavenumber_cm-1": 1253.0, "relative_intensity": 0.13273590252498113}, {"wavenumber_cm-1": 1312.0, "relative_intensity": 0.05870643882421563}, {"wavenumber_cm-1": 1411.0, "relative_intensity": 0.03407690633479253}, {"wavenumber_cm-1": 2149.0, "relative_intensity": 0.02978143125320048}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 0.3557695782986896}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.2049081353841088}, {"wavenumber_cm-1": 2955.0, "relative_intensity": 0.11423992456287879}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.11817779128675397}, {"wavenumber_cm-1": 3355.0, "relative_intensity": 0.9318177768596058}, {"wavenumber_cm-1": 3689.0, "relative_intensity": 0.19909944882062394}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 650.0, "relative_intensity": 0.04892911181289769}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 0.04915123833891556}, {"wavenumber_cm-1": 1293.0, "relative_intensity": 0.045284984469245004}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.035574678499033695}, {"wavenumber_cm-1": 2155.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2871.0, "relative_intensity": 0.36328888413316707}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.47881829278227}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 0.2533648206376172}, {"wavenumber_cm-1": 2956.0, "relative_intensity": 0.2853714608178786}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.14093751610607325}, {"wavenumber_cm-1": 3356.0, "relative_intensity": 0.2151291559004472}, {"wavenumber_cm-1": 3689.0, "relative_intensity": 0.5436346405612348}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.895200000000003, "integration": 2}, {"shielding_ppm": 28.4179, "integration": 1}, {"shielding_ppm": 30.10775, "integration": 2}, {"shielding_ppm": 31.7713, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 101.9302, "degeneracy": 2}, {"shielding_ppm": 113.3768, "degeneracy": 2}, {"shielding_ppm": 122.4174, "degeneracy": 1}, {"shielding_ppm": 163.9571, "degeneracy": 1}]}}, "candidate_completed_smiles": ["C#CC(C#C)CCO", "C#CC(C#C)C(=O)CO"]}
{"record_id": "MCB_QM9_A3_9BCD7134AA9886D1", "masked_smiles": "[*:1](CO)[C@@H](O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.2231278109076738, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3317, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9208, "equivalent_wavelength_nm": 179.147, "transition_dipole_norm_D": 0.13336}, {"state": 2, "excitation_energy_eV": 7.021, "equivalent_wavelength_nm": 176.591, "transition_dipole_norm_D": 0.58334}, {"state": 3, "excitation_energy_eV": 7.5471, "equivalent_wavelength_nm": 164.281, "transition_dipole_norm_D": 0.184394}, {"state": 4, "excitation_energy_eV": 7.6185, "equivalent_wavelength_nm": 162.741, "transition_dipole_norm_D": 0.916773}, {"state": 5, "excitation_energy_eV": 7.7959, "equivalent_wavelength_nm": 159.038, "transition_dipole_norm_D": 0.722059}, {"state": 6, "excitation_energy_eV": 7.8178, "equivalent_wavelength_nm": 158.592, "transition_dipole_norm_D": 0.446898}, {"state": 7, "excitation_energy_eV": 7.9926, "equivalent_wavelength_nm": 155.124, "transition_dipole_norm_D": 0.349951}, {"state": 8, "excitation_energy_eV": 8.0031, "equivalent_wavelength_nm": 154.92, "transition_dipole_norm_D": 0.575282}, {"state": 9, "excitation_energy_eV": 8.1713, "equivalent_wavelength_nm": 151.731, "transition_dipole_norm_D": 0.118889}, {"state": 10, "excitation_energy_eV": 8.2251, "equivalent_wavelength_nm": 150.739, "transition_dipole_norm_D": 0.59064}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 542.0, "relative_intensity": 0.3037265051128459}, {"wavenumber_cm-1": 755.0, "relative_intensity": 0.05343476773329354}, {"wavenumber_cm-1": 806.0, "relative_intensity": 0.08748726911108082}, {"wavenumber_cm-1": 831.0, "relative_intensity": 0.18470815183079892}, {"wavenumber_cm-1": 879.0, "relative_intensity": 0.24722690358023572}, {"wavenumber_cm-1": 938.0, "relative_intensity": 0.40236068098837624}, {"wavenumber_cm-1": 1008.0, "relative_intensity": 0.9284263235769576}, {"wavenumber_cm-1": 1040.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1068.0, "relative_intensity": 0.31145690072000215}, {"wavenumber_cm-1": 1200.0, "relative_intensity": 0.34944376773016433}, {"wavenumber_cm-1": 1238.0, "relative_intensity": 0.14067511228995624}, {"wavenumber_cm-1": 1264.0, "relative_intensity": 0.15075933442257836}, {"wavenumber_cm-1": 1326.0, "relative_intensity": 0.16513909753548062}, {"wavenumber_cm-1": 1359.0, "relative_intensity": 0.3038253965186872}, {"wavenumber_cm-1": 1385.0, "relative_intensity": 0.2208566301236775}, {"wavenumber_cm-1": 1407.0, "relative_intensity": 0.15839056752937955}, {"wavenumber_cm-1": 2874.0, "relative_intensity": 0.5107491860191221}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.5299629322263688}, {"wavenumber_cm-1": 2966.0, "relative_intensity": 0.4702366669715041}, {"wavenumber_cm-1": 3004.0, "relative_intensity": 0.34327183639093944}, {"wavenumber_cm-1": 3016.0, "relative_intensity": 0.3282629210032791}, {"wavenumber_cm-1": 3103.0, "relative_intensity": 0.20120402062643925}, {"wavenumber_cm-1": 3657.0, "relative_intensity": 0.20826308939805369}, {"wavenumber_cm-1": 3687.0, "relative_intensity": 0.2672063368777069}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 879.0, "relative_intensity": 0.0429108262298417}, {"wavenumber_cm-1": 987.0, "relative_intensity": 0.03803153537384685}, {"wavenumber_cm-1": 1180.0, "relative_intensity": 0.11474777230773461}, {"wavenumber_cm-1": 1281.0, "relative_intensity": 0.04083016960475711}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.04745035131577982}, {"wavenumber_cm-1": 2874.0, "relative_intensity": 0.5149942857055488}, {"wavenumber_cm-1": 2913.0, "relative_intensity": 0.5452506170880801}, {"wavenumber_cm-1": 2931.0, "relative_intensity": 0.6718069787026738}, {"wavenumber_cm-1": 2966.0, "relative_intensity": 0.11836666905815135}, {"wavenumber_cm-1": 3021.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3089.0, "relative_intensity": 0.40548419584309175}, {"wavenumber_cm-1": 3103.0, "relative_intensity": 0.25593555678345803}, {"wavenumber_cm-1": 3657.0, "relative_intensity": 0.30955146979146764}, {"wavenumber_cm-1": 3687.0, "relative_intensity": 0.7763927921792171}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.82875, "integration": 2}, {"shielding_ppm": 29.3852, "integration": 1}, {"shielding_ppm": 31.2757, "integration": 1}, {"shielding_ppm": 31.44255, "integration": 4}, {"shielding_ppm": 31.8259, "integration": 1}, {"shielding_ppm": 32.4084, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 108.1136, "degeneracy": 1}, {"shielding_ppm": 122.3479, "degeneracy": 1}, {"shielding_ppm": 164.3414, "degeneracy": 1}, {"shielding_ppm": 181.51435, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=C(CO)[C@@H](O)C1CC1", "OCC[C@@H](O)C1CC1"]}
{"record_id": "MCB_QM9_A3_ED106620D1D1314C", "masked_smiles": "[*:1]([C@H]1CO1)C(C)(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.743905146743226, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2155, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.1167, "equivalent_wavelength_nm": 301.174, "transition_dipole_norm_D": 0.164624}, {"state": 2, "excitation_energy_eV": 5.5743, "equivalent_wavelength_nm": 222.421, "transition_dipole_norm_D": 0.425565}, {"state": 3, "excitation_energy_eV": 6.7745, "equivalent_wavelength_nm": 183.016, "transition_dipole_norm_D": 0.629387}, {"state": 4, "excitation_energy_eV": 6.9205, "equivalent_wavelength_nm": 179.155, "transition_dipole_norm_D": 2.225469}, {"state": 5, "excitation_energy_eV": 7.1457, "equivalent_wavelength_nm": 173.509, "transition_dipole_norm_D": 0.398548}, {"state": 6, "excitation_energy_eV": 7.3303, "equivalent_wavelength_nm": 169.139, "transition_dipole_norm_D": 0.993873}, {"state": 7, "excitation_energy_eV": 7.6221, "equivalent_wavelength_nm": 162.664, "transition_dipole_norm_D": 0.283081}, {"state": 8, "excitation_energy_eV": 7.6684, "equivalent_wavelength_nm": 161.682, "transition_dipole_norm_D": 0.62669}, {"state": 9, "excitation_energy_eV": 7.7863, "equivalent_wavelength_nm": 159.234, "transition_dipole_norm_D": 0.494597}, {"state": 10, "excitation_energy_eV": 7.8363, "equivalent_wavelength_nm": 158.218, "transition_dipole_norm_D": 0.717359}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 559.0, "relative_intensity": 0.04258225531470391}, {"wavenumber_cm-1": 736.0, "relative_intensity": 0.10607259435980561}, {"wavenumber_cm-1": 826.0, "relative_intensity": 0.1648696033664418}, {"wavenumber_cm-1": 859.0, "relative_intensity": 0.2821868400220946}, {"wavenumber_cm-1": 964.0, "relative_intensity": 0.6934574469212809}, {"wavenumber_cm-1": 1044.0, "relative_intensity": 0.3132710848299162}, {"wavenumber_cm-1": 1131.0, "relative_intensity": 0.06515336582536942}, {"wavenumber_cm-1": 1179.0, "relative_intensity": 0.04155187856103567}, {"wavenumber_cm-1": 1233.0, "relative_intensity": 0.08083162521373188}, {"wavenumber_cm-1": 1362.0, "relative_intensity": 0.2720111253989752}, {"wavenumber_cm-1": 1468.0, "relative_intensity": 0.24403897867065738}, {"wavenumber_cm-1": 1716.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2926.0, "relative_intensity": 0.38883956420797383}, {"wavenumber_cm-1": 2994.0, "relative_intensity": 0.8333085196751097}, {"wavenumber_cm-1": 3038.0, "relative_intensity": 0.18915366004149023}, {"wavenumber_cm-1": 3074.0, "relative_intensity": 0.12085765237054993}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1232.0, "relative_intensity": 0.07197093014115136}, {"wavenumber_cm-1": 1362.0, "relative_intensity": 0.044929069790725945}, {"wavenumber_cm-1": 1438.0, "relative_intensity": 0.06975241092661269}, {"wavenumber_cm-1": 2935.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2995.0, "relative_intensity": 0.6579556568264164}, {"wavenumber_cm-1": 3039.0, "relative_intensity": 0.24569697148491149}, {"wavenumber_cm-1": 3074.0, "relative_intensity": 0.1961237395929677}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.2519, "integration": 1}, {"shielding_ppm": 29.05405, "integration": 2}, {"shielding_ppm": 30.62873333333333, "integration": 9}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 136.1399, "degeneracy": 1}, {"shielding_ppm": 137.4485, "degeneracy": 1}, {"shielding_ppm": 138.2285, "degeneracy": 1}, {"shielding_ppm": 161.18756666666667, "degeneracy": 3}]}}, "candidate_completed_smiles": ["CC(C)(C)C[C@H]1CO1", "CC(C)(C)C(=O)[C@H]1CO1"]}
{"record_id": "MCB_QM9_A3_C52FF4DABD2EF5F4", "masked_smiles": "[*:1](C)OCC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.052006614372659, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.337, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9729, "equivalent_wavelength_nm": 177.809, "transition_dipole_norm_D": 1.013927}, {"state": 2, "excitation_energy_eV": 7.4596, "equivalent_wavelength_nm": 166.208, "transition_dipole_norm_D": 0.19526}, {"state": 3, "excitation_energy_eV": 7.9144, "equivalent_wavelength_nm": 156.656, "transition_dipole_norm_D": 0.931027}, {"state": 4, "excitation_energy_eV": 8.1816, "equivalent_wavelength_nm": 151.54, "transition_dipole_norm_D": 0.980903}, {"state": 5, "excitation_energy_eV": 8.3319, "equivalent_wavelength_nm": 148.807, "transition_dipole_norm_D": 0.655944}, {"state": 6, "excitation_energy_eV": 8.5753, "equivalent_wavelength_nm": 144.583, "transition_dipole_norm_D": 0.891551}, {"state": 7, "excitation_energy_eV": 8.8287, "equivalent_wavelength_nm": 140.433, "transition_dipole_norm_D": 0.515307}, {"state": 8, "excitation_energy_eV": 8.8807, "equivalent_wavelength_nm": 139.611, "transition_dipole_norm_D": 0.525042}, {"state": 9, "excitation_energy_eV": 8.9391, "equivalent_wavelength_nm": 138.699, "transition_dipole_norm_D": 1.263066}, {"state": 10, "excitation_energy_eV": 8.9817, "equivalent_wavelength_nm": 138.041, "transition_dipole_norm_D": 0.908432}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 869.0, "relative_intensity": 0.07431352532355356}, {"wavenumber_cm-1": 999.0, "relative_intensity": 0.10004477174305604}, {"wavenumber_cm-1": 1084.0, "relative_intensity": 0.6601178251847877}, {"wavenumber_cm-1": 1099.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1289.0, "relative_intensity": 0.05021584442436425}, {"wavenumber_cm-1": 1346.0, "relative_intensity": 0.1597274703813198}, {"wavenumber_cm-1": 1374.0, "relative_intensity": 0.17446194446353883}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.12648278227069493}, {"wavenumber_cm-1": 2856.0, "relative_intensity": 0.646171173401282}, {"wavenumber_cm-1": 2869.0, "relative_intensity": 0.7029366324690358}, {"wavenumber_cm-1": 2919.0, "relative_intensity": 0.4593478336682284}, {"wavenumber_cm-1": 2976.0, "relative_intensity": 0.5852864587173472}, {"wavenumber_cm-1": 2999.0, "relative_intensity": 0.456023087165523}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1238.0, "relative_intensity": 0.03272677810989338}, {"wavenumber_cm-1": 1452.0, "relative_intensity": 0.09592119031028162}, {"wavenumber_cm-1": 2855.0, "relative_intensity": 0.6101684070353005}, {"wavenumber_cm-1": 2869.0, "relative_intensity": 0.46369544880814806}, {"wavenumber_cm-1": 2913.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2932.0, "relative_intensity": 0.6809662704157278}, {"wavenumber_cm-1": 2975.0, "relative_intensity": 0.43266942773429284}, {"wavenumber_cm-1": 2984.0, "relative_intensity": 0.4742134478219785}, {"wavenumber_cm-1": 2996.0, "relative_intensity": 0.4369095880209107}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.63795, "integration": 2}, {"shielding_ppm": 29.9028, "integration": 1}, {"shielding_ppm": 30.589766666666666, "integration": 3}, {"shielding_ppm": 30.884200000000003, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 107.0031, "degeneracy": 1}, {"shielding_ppm": 153.3993, "degeneracy": 1}, {"shielding_ppm": 167.1683, "degeneracy": 2}, {"shielding_ppm": 170.1282, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCOCC(C)C", "CC(=O)OCC(C)C"]}
{"record_id": "MCB_QM9_A3_EFA40744DABDF89B", "masked_smiles": "[*:1](CC)OCC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.96572500394562, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3366, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9656, "equivalent_wavelength_nm": 177.995, "transition_dipole_norm_D": 0.969572}, {"state": 2, "excitation_energy_eV": 7.3721, "equivalent_wavelength_nm": 168.18, "transition_dipole_norm_D": 0.138079}, {"state": 3, "excitation_energy_eV": 7.6744, "equivalent_wavelength_nm": 161.556, "transition_dipole_norm_D": 0.550943}, {"state": 4, "excitation_energy_eV": 8.0705, "equivalent_wavelength_nm": 153.626, "transition_dipole_norm_D": 0.992221}, {"state": 5, "excitation_energy_eV": 8.1497, "equivalent_wavelength_nm": 152.133, "transition_dipole_norm_D": 0.988415}, {"state": 6, "excitation_energy_eV": 8.566, "equivalent_wavelength_nm": 144.74, "transition_dipole_norm_D": 0.89796}, {"state": 7, "excitation_energy_eV": 8.6857, "equivalent_wavelength_nm": 142.745, "transition_dipole_norm_D": 0.912667}, {"state": 8, "excitation_energy_eV": 8.7668, "equivalent_wavelength_nm": 141.425, "transition_dipole_norm_D": 0.218543}, {"state": 9, "excitation_energy_eV": 8.7949, "equivalent_wavelength_nm": 140.973, "transition_dipole_norm_D": 0.421313}, {"state": 10, "excitation_energy_eV": 8.9194, "equivalent_wavelength_nm": 139.005, "transition_dipole_norm_D": 0.547195}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 970.0, "relative_intensity": 0.07895250742940965}, {"wavenumber_cm-1": 1094.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1286.0, "relative_intensity": 0.04483730321783598}, {"wavenumber_cm-1": 1355.0, "relative_intensity": 0.09813337560779045}, {"wavenumber_cm-1": 1374.0, "relative_intensity": 0.09645805696906426}, {"wavenumber_cm-1": 1463.0, "relative_intensity": 0.10818459450352838}, {"wavenumber_cm-1": 2848.0, "relative_intensity": 0.404986816286737}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.4519394220504394}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.4128122072721487}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.6435974623004679}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1276.0, "relative_intensity": 0.03883261650644554}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.09801153912338162}, {"wavenumber_cm-1": 2848.0, "relative_intensity": 0.4733517850421772}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.35930754320075103}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2957.0, "relative_intensity": 0.30994304121230304}, {"wavenumber_cm-1": 2985.0, "relative_intensity": 0.4911176877428602}, {"wavenumber_cm-1": 3005.0, "relative_intensity": 0.18771399708054431}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.64565, "integration": 2}, {"shielding_ppm": 29.9086, "integration": 1}, {"shielding_ppm": 30.095399999999998, "integration": 2}, {"shielding_ppm": 30.88761666666667, "integration": 6}, {"shielding_ppm": 30.9182, "integration": 3}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 107.0461, "degeneracy": 1}, {"shielding_ppm": 153.4181, "degeneracy": 1}, {"shielding_ppm": 160.1352, "degeneracy": 1}, {"shielding_ppm": 167.16430000000003, "degeneracy": 2}, {"shielding_ppm": 176.0617, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CCCOCC(C)C", "CCC(=O)OCC(C)C"]}
{"record_id": "MCB_QM9_A3_1A28585E9E7612A7", "masked_smiles": "[*:1](O[CH+][NH-])C1(O)CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.359913026969837, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2301, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.1911, "equivalent_wavelength_nm": 238.84, "transition_dipole_norm_D": 1.03297}, {"state": 2, "excitation_energy_eV": 5.6568, "equivalent_wavelength_nm": 219.177, "transition_dipole_norm_D": 1.568266}, {"state": 3, "excitation_energy_eV": 6.0014, "equivalent_wavelength_nm": 206.592, "transition_dipole_norm_D": 1.185288}, {"state": 4, "excitation_energy_eV": 6.6599, "equivalent_wavelength_nm": 186.165, "transition_dipole_norm_D": 1.84811}, {"state": 5, "excitation_energy_eV": 6.8614, "equivalent_wavelength_nm": 180.698, "transition_dipole_norm_D": 2.636519}, {"state": 6, "excitation_energy_eV": 6.9403, "equivalent_wavelength_nm": 178.644, "transition_dipole_norm_D": 1.205376}, {"state": 7, "excitation_energy_eV": 7.0656, "equivalent_wavelength_nm": 175.476, "transition_dipole_norm_D": 0.263915}, {"state": 8, "excitation_energy_eV": 7.2711, "equivalent_wavelength_nm": 170.516, "transition_dipole_norm_D": 0.583911}, {"state": 9, "excitation_energy_eV": 7.5381, "equivalent_wavelength_nm": 164.477, "transition_dipole_norm_D": 0.272334}, {"state": 10, "excitation_energy_eV": 7.8296, "equivalent_wavelength_nm": 158.353, "transition_dipole_norm_D": 2.078463}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 586.0, "relative_intensity": 0.04325279212057889}, {"wavenumber_cm-1": 716.0, "relative_intensity": 0.032818118750761405}, {"wavenumber_cm-1": 818.0, "relative_intensity": 0.06145257460238444}, {"wavenumber_cm-1": 891.0, "relative_intensity": 0.08333173765524501}, {"wavenumber_cm-1": 954.0, "relative_intensity": 0.14440263656184}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.11948870455922318}, {"wavenumber_cm-1": 1022.0, "relative_intensity": 0.10773983749949839}, {"wavenumber_cm-1": 1098.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1192.0, "relative_intensity": 0.28521583295037223}, {"wavenumber_cm-1": 1280.0, "relative_intensity": 0.34060914430005457}, {"wavenumber_cm-1": 1345.0, "relative_intensity": 0.11986139646533546}, {"wavenumber_cm-1": 1672.0, "relative_intensity": 0.2968405365748536}, {"wavenumber_cm-1": 1742.0, "relative_intensity": 0.2942019459757077}, {"wavenumber_cm-1": 3029.0, "relative_intensity": 0.020951029867050316}, {"wavenumber_cm-1": 3654.0, "relative_intensity": 0.07717980119961798}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 716.0, "relative_intensity": 0.03963525905229457}, {"wavenumber_cm-1": 792.0, "relative_intensity": 0.059473403105207684}, {"wavenumber_cm-1": 856.0, "relative_intensity": 0.06346897274156181}, {"wavenumber_cm-1": 982.0, "relative_intensity": 0.061416941666807584}, {"wavenumber_cm-1": 1022.0, "relative_intensity": 0.07927190281304088}, {"wavenumber_cm-1": 1192.0, "relative_intensity": 0.18549737419580134}, {"wavenumber_cm-1": 1346.0, "relative_intensity": 0.15772587227606216}, {"wavenumber_cm-1": 1439.0, "relative_intensity": 0.12209770539051187}, {"wavenumber_cm-1": 1672.0, "relative_intensity": 0.19555553606215575}, {"wavenumber_cm-1": 1742.0, "relative_intensity": 0.16463317636184047}, {"wavenumber_cm-1": 3030.0, "relative_intensity": 0.9683213143472207}, {"wavenumber_cm-1": 3117.0, "relative_intensity": 0.41074553832369054}, {"wavenumber_cm-1": 3130.0, "relative_intensity": 0.26138557101494936}, {"wavenumber_cm-1": 3382.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3654.0, "relative_intensity": 0.32525200382043223}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.5594, "integration": 1}, {"shielding_ppm": 23.1938, "integration": 1}, {"shielding_ppm": 29.8249, "integration": 1}, {"shielding_ppm": 30.479174999999998, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 26.1325, "degeneracy": 1}, {"shielding_ppm": 127.8209, "degeneracy": 1}, {"shielding_ppm": 164.43635, "degeneracy": 2}]}}, "candidate_completed_smiles": ["[NH-][CH+]OC(=O)C1(O)CC1", "[NH-][CH+]OCC1(O)CC1"]}
{"record_id": "MCB_QM9_A3_0F468D9186495EFA", "masked_smiles": "[*:1](C=O)[C@H]1NC1(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.7351069868477134, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1492, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 2.5595, "equivalent_wavelength_nm": 484.408, "transition_dipole_norm_D": 0.424622}, {"state": 2, "excitation_energy_eV": 3.7408, "equivalent_wavelength_nm": 331.438, "transition_dipole_norm_D": 1.375489}, {"state": 3, "excitation_energy_eV": 4.2817, "equivalent_wavelength_nm": 289.568, "transition_dipole_norm_D": 0.193762}, {"state": 4, "excitation_energy_eV": 5.2788, "equivalent_wavelength_nm": 234.872, "transition_dipole_norm_D": 1.490763}, {"state": 5, "excitation_energy_eV": 5.7526, "equivalent_wavelength_nm": 215.527, "transition_dipole_norm_D": 0.326776}, {"state": 6, "excitation_energy_eV": 5.8674, "equivalent_wavelength_nm": 211.31, "transition_dipole_norm_D": 0.913098}, {"state": 7, "excitation_energy_eV": 6.4407, "equivalent_wavelength_nm": 192.501, "transition_dipole_norm_D": 0.471546}, {"state": 8, "excitation_energy_eV": 6.5975, "equivalent_wavelength_nm": 187.926, "transition_dipole_norm_D": 0.762149}, {"state": 9, "excitation_energy_eV": 6.6947, "equivalent_wavelength_nm": 185.198, "transition_dipole_norm_D": 1.195368}, {"state": 10, "excitation_energy_eV": 7.0485, "equivalent_wavelength_nm": 175.902, "transition_dipole_norm_D": 0.778774}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 569.0, "relative_intensity": 0.057991566140850465}, {"wavenumber_cm-1": 622.0, "relative_intensity": 0.5942380892005873}, {"wavenumber_cm-1": 760.0, "relative_intensity": 0.5931146640114653}, {"wavenumber_cm-1": 822.0, "relative_intensity": 0.04964505561418915}, {"wavenumber_cm-1": 893.0, "relative_intensity": 0.10597844225340548}, {"wavenumber_cm-1": 944.0, "relative_intensity": 0.09000951490263046}, {"wavenumber_cm-1": 997.0, "relative_intensity": 0.10165671788716997}, {"wavenumber_cm-1": 1032.0, "relative_intensity": 0.163790418030061}, {"wavenumber_cm-1": 1054.0, "relative_intensity": 0.11203505828875461}, {"wavenumber_cm-1": 1111.0, "relative_intensity": 0.365652057437966}, {"wavenumber_cm-1": 1157.0, "relative_intensity": 0.1651679681527169}, {"wavenumber_cm-1": 1256.0, "relative_intensity": 0.36668354643421386}, {"wavenumber_cm-1": 1370.0, "relative_intensity": 0.1791448856652378}, {"wavenumber_cm-1": 1404.0, "relative_intensity": 0.5742691295170125}, {"wavenumber_cm-1": 1457.0, "relative_intensity": 0.1484038635247565}, {"wavenumber_cm-1": 1705.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1734.0, "relative_intensity": 0.983629571259203}, {"wavenumber_cm-1": 2832.0, "relative_intensity": 0.7650804663663764}, {"wavenumber_cm-1": 2927.0, "relative_intensity": 0.31239407033805044}, {"wavenumber_cm-1": 2983.0, "relative_intensity": 0.38434437520388587}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 674.0, "relative_intensity": 0.05782823026659221}, {"wavenumber_cm-1": 760.0, "relative_intensity": 0.10547683574362739}, {"wavenumber_cm-1": 822.0, "relative_intensity": 0.03438412175611423}, {"wavenumber_cm-1": 893.0, "relative_intensity": 0.04160186144883004}, {"wavenumber_cm-1": 1032.0, "relative_intensity": 0.04087289948964405}, {"wavenumber_cm-1": 1111.0, "relative_intensity": 0.0668281233456272}, {"wavenumber_cm-1": 1256.0, "relative_intensity": 0.08346499735718248}, {"wavenumber_cm-1": 1304.0, "relative_intensity": 0.04525621827506618}, {"wavenumber_cm-1": 1404.0, "relative_intensity": 0.05917920691428682}, {"wavenumber_cm-1": 1432.0, "relative_intensity": 0.051997537202380185}, {"wavenumber_cm-1": 1704.0, "relative_intensity": 0.1043769220398631}, {"wavenumber_cm-1": 1734.0, "relative_intensity": 0.08153213776701188}, {"wavenumber_cm-1": 2832.0, "relative_intensity": 0.7718489980546427}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2982.0, "relative_intensity": 0.6155695185041817}, {"wavenumber_cm-1": 3047.0, "relative_intensity": 0.1785729923299584}, {"wavenumber_cm-1": 3356.0, "relative_intensity": 0.46137229074787267}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.2877, "integration": 1}, {"shielding_ppm": 28.1049, "integration": 1}, {"shielding_ppm": 30.482033333333334, "integration": 6}, {"shielding_ppm": 31.1124, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -8.2413, "degeneracy": 1}, {"shielding_ppm": 133.8828, "degeneracy": 1}, {"shielding_ppm": 144.7091, "degeneracy": 1}, {"shielding_ppm": 163.76845, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC1(C)N[C@H]1CC=O", "CC1(C)N[C@H]1C(=O)C=O"]}
{"record_id": "MCB_QM9_A3_FCF4A1D9FEF6387E", "masked_smiles": "[*:1](C=O)[C@H](O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.815269320629522, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.1526, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 2.6109, "equivalent_wavelength_nm": 474.871, "transition_dipole_norm_D": 0.195233}, {"state": 2, "excitation_energy_eV": 3.8053, "equivalent_wavelength_nm": 325.82, "transition_dipole_norm_D": 0.618934}, {"state": 3, "excitation_energy_eV": 4.3922, "equivalent_wavelength_nm": 282.283, "transition_dipole_norm_D": 0.11622}, {"state": 4, "excitation_energy_eV": 5.4081, "equivalent_wavelength_nm": 229.256, "transition_dipole_norm_D": 0.708565}, {"state": 5, "excitation_energy_eV": 5.4503, "equivalent_wavelength_nm": 227.481, "transition_dipole_norm_D": 0.243147}, {"state": 6, "excitation_energy_eV": 5.839, "equivalent_wavelength_nm": 212.338, "transition_dipole_norm_D": 0.395227}, {"state": 7, "excitation_energy_eV": 5.968, "equivalent_wavelength_nm": 207.748, "transition_dipole_norm_D": 0.502069}, {"state": 8, "excitation_energy_eV": 6.3536, "equivalent_wavelength_nm": 195.14, "transition_dipole_norm_D": 0.779637}, {"state": 9, "excitation_energy_eV": 6.8042, "equivalent_wavelength_nm": 182.217, "transition_dipole_norm_D": 0.337078}, {"state": 10, "excitation_energy_eV": 6.9979, "equivalent_wavelength_nm": 177.173, "transition_dipole_norm_D": 0.618702}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 510.0, "relative_intensity": 0.07112682128537333}, {"wavenumber_cm-1": 629.0, "relative_intensity": 0.4324326830907446}, {"wavenumber_cm-1": 796.0, "relative_intensity": 0.05322129002311035}, {"wavenumber_cm-1": 830.0, "relative_intensity": 0.055007503119629424}, {"wavenumber_cm-1": 962.0, "relative_intensity": 0.07397626043552963}, {"wavenumber_cm-1": 1030.0, "relative_intensity": 0.8325405530528052}, {"wavenumber_cm-1": 1122.0, "relative_intensity": 0.11954058369116198}, {"wavenumber_cm-1": 1230.0, "relative_intensity": 0.355172444547802}, {"wavenumber_cm-1": 1263.0, "relative_intensity": 0.17261605169343142}, {"wavenumber_cm-1": 1323.0, "relative_intensity": 0.1866939577472466}, {"wavenumber_cm-1": 1385.0, "relative_intensity": 0.4142149023871583}, {"wavenumber_cm-1": 1463.0, "relative_intensity": 0.18325749719909804}, {"wavenumber_cm-1": 1708.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1738.0, "relative_intensity": 0.9358365090700703}, {"wavenumber_cm-1": 2836.0, "relative_intensity": 0.7140683583246086}, {"wavenumber_cm-1": 2922.0, "relative_intensity": 0.421660277133781}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.6387844160811638}, {"wavenumber_cm-1": 3616.0, "relative_intensity": 0.39097218830997565}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 796.0, "relative_intensity": 0.039772779375675714}, {"wavenumber_cm-1": 889.0, "relative_intensity": 0.0329964093754517}, {"wavenumber_cm-1": 1322.0, "relative_intensity": 0.0751136346815681}, {"wavenumber_cm-1": 1443.0, "relative_intensity": 0.06411215437586384}, {"wavenumber_cm-1": 1708.0, "relative_intensity": 0.07542932831993829}, {"wavenumber_cm-1": 1739.0, "relative_intensity": 0.06858926483152397}, {"wavenumber_cm-1": 2836.0, "relative_intensity": 0.7108720678175441}, {"wavenumber_cm-1": 2901.0, "relative_intensity": 0.4817044940090913}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.4692668374993781}, {"wavenumber_cm-1": 2993.0, "relative_intensity": 0.35768217357897664}, {"wavenumber_cm-1": 3014.0, "relative_intensity": 0.2612808074126029}, {"wavenumber_cm-1": 3616.0, "relative_intensity": 0.1922909232861147}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.1103, "integration": 1}, {"shielding_ppm": 27.2298, "integration": 1}, {"shielding_ppm": 29.6814, "integration": 1}, {"shielding_ppm": 30.3537, "integration": 1}, {"shielding_ppm": 30.7833, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -6.8538, "degeneracy": 1}, {"shielding_ppm": 108.0711, "degeneracy": 1}, {"shielding_ppm": 143.5296, "degeneracy": 1}, {"shielding_ppm": 165.92675, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)[C@@H](O)CC=O", "CC(C)[C@@H](O)C(=O)C=O"]}
{"record_id": "MCB_QM9_A3_465D23908FEDE6E8", "masked_smiles": "[*:1]([CH+][NH-])C1COC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.3763932891007544, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2267, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.1916, "equivalent_wavelength_nm": 238.817, "transition_dipole_norm_D": 0.096794}, {"state": 2, "excitation_energy_eV": 5.3027, "equivalent_wavelength_nm": 233.813, "transition_dipole_norm_D": 0.151593}, {"state": 3, "excitation_energy_eV": 5.8919, "equivalent_wavelength_nm": 210.432, "transition_dipole_norm_D": 0.431074}, {"state": 4, "excitation_energy_eV": 6.5799, "equivalent_wavelength_nm": 188.429, "transition_dipole_norm_D": 0.153309}, {"state": 5, "excitation_energy_eV": 6.7255, "equivalent_wavelength_nm": 184.349, "transition_dipole_norm_D": 3.149289}, {"state": 6, "excitation_energy_eV": 6.8609, "equivalent_wavelength_nm": 180.711, "transition_dipole_norm_D": 0.487404}, {"state": 7, "excitation_energy_eV": 6.9981, "equivalent_wavelength_nm": 177.168, "transition_dipole_norm_D": 0.870803}, {"state": 8, "excitation_energy_eV": 7.016, "equivalent_wavelength_nm": 176.716, "transition_dipole_norm_D": 0.738923}, {"state": 9, "excitation_energy_eV": 7.2393, "equivalent_wavelength_nm": 171.265, "transition_dipole_norm_D": 0.613203}, {"state": 10, "excitation_energy_eV": 7.4796, "equivalent_wavelength_nm": 165.763, "transition_dipole_norm_D": 0.141936}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 819.0, "relative_intensity": 0.08013997770242368}, {"wavenumber_cm-1": 913.0, "relative_intensity": 0.20084784126713628}, {"wavenumber_cm-1": 947.0, "relative_intensity": 0.1330504048000458}, {"wavenumber_cm-1": 983.0, "relative_intensity": 0.11481851623130987}, {"wavenumber_cm-1": 1046.0, "relative_intensity": 0.48626814576282434}, {"wavenumber_cm-1": 1121.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1203.0, "relative_intensity": 0.12115923392919116}, {"wavenumber_cm-1": 1321.0, "relative_intensity": 0.08091342243051142}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.11006521505735739}, {"wavenumber_cm-1": 1672.0, "relative_intensity": 0.362994644905915}, {"wavenumber_cm-1": 1752.0, "relative_intensity": 0.4125717738659537}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.130296784671925}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.06090090241492752}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 983.0, "relative_intensity": 0.04639165079273303}, {"wavenumber_cm-1": 1121.0, "relative_intensity": 0.06359066153264924}, {"wavenumber_cm-1": 1200.0, "relative_intensity": 0.07162960255812527}, {"wavenumber_cm-1": 1352.0, "relative_intensity": 0.08511577356292335}, {"wavenumber_cm-1": 1487.0, "relative_intensity": 0.07929560324175497}, {"wavenumber_cm-1": 1672.0, "relative_intensity": 0.1849982933083007}, {"wavenumber_cm-1": 1752.0, "relative_intensity": 0.09771088610792734}, {"wavenumber_cm-1": 2928.0, "relative_intensity": 0.4222931300850269}, {"wavenumber_cm-1": 2945.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 0.44719178857632375}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.645077932320622}, {"wavenumber_cm-1": 3002.0, "relative_intensity": 0.4221895331616753}, {"wavenumber_cm-1": 3025.0, "relative_intensity": 0.21073406147497875}, {"wavenumber_cm-1": 3381.0, "relative_intensity": 0.9594639275621816}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.4523, "integration": 1}, {"shielding_ppm": 23.2271, "integration": 1}, {"shielding_ppm": 26.835725, "integration": 4}, {"shielding_ppm": 27.8674, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 25.7733, "degeneracy": 1}, {"shielding_ppm": 113.2102, "degeneracy": 2}, {"shielding_ppm": 146.3108, "degeneracy": 1}]}}, "candidate_completed_smiles": ["[NH-][CH+]OC(=O)C1COC1", "[NH-][CH+]OC1COC1"]}
{"record_id": "MCB_QM9_A3_710125E7E697B6FC", "masked_smiles": "[*:1]([CH+][NH-])C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.5374698189629488, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.251, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.3784, "equivalent_wavelength_nm": 230.522, "transition_dipole_norm_D": 0.093284}, {"state": 2, "excitation_energy_eV": 5.9524, "equivalent_wavelength_nm": 208.293, "transition_dipole_norm_D": 0.278013}, {"state": 3, "excitation_energy_eV": 6.739, "equivalent_wavelength_nm": 183.98, "transition_dipole_norm_D": 4.305385}, {"state": 4, "excitation_energy_eV": 6.9607, "equivalent_wavelength_nm": 178.12, "transition_dipole_norm_D": 0.314024}, {"state": 5, "excitation_energy_eV": 6.9948, "equivalent_wavelength_nm": 177.252, "transition_dipole_norm_D": 1.665644}, {"state": 6, "excitation_energy_eV": 7.1118, "equivalent_wavelength_nm": 174.336, "transition_dipole_norm_D": 0.42343}, {"state": 7, "excitation_energy_eV": 7.5674, "equivalent_wavelength_nm": 163.84, "transition_dipole_norm_D": 0.019161}, {"state": 8, "excitation_energy_eV": 7.8386, "equivalent_wavelength_nm": 158.171, "transition_dipole_norm_D": 1.61763}, {"state": 9, "excitation_energy_eV": 8.0787, "equivalent_wavelength_nm": 153.47, "transition_dipole_norm_D": 1.40849}, {"state": 10, "excitation_energy_eV": 8.2207, "equivalent_wavelength_nm": 150.82, "transition_dipole_norm_D": 0.795738}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 512.0, "relative_intensity": 0.029421540952484074}, {"wavenumber_cm-1": 819.0, "relative_intensity": 0.06337916784994033}, {"wavenumber_cm-1": 841.0, "relative_intensity": 0.06663862731383728}, {"wavenumber_cm-1": 909.0, "relative_intensity": 0.15092944082639906}, {"wavenumber_cm-1": 983.0, "relative_intensity": 0.10915282996449734}, {"wavenumber_cm-1": 1028.0, "relative_intensity": 0.08514719792844695}, {"wavenumber_cm-1": 1112.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1209.0, "relative_intensity": 0.08197140532469317}, {"wavenumber_cm-1": 1367.0, "relative_intensity": 0.24768412136549303}, {"wavenumber_cm-1": 1671.0, "relative_intensity": 0.2628746018386546}, {"wavenumber_cm-1": 1736.0, "relative_intensity": 0.2950552735752363}, {"wavenumber_cm-1": 3031.0, "relative_intensity": 0.028586703779996173}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 799.0, "relative_intensity": 0.045556993155833066}, {"wavenumber_cm-1": 841.0, "relative_intensity": 0.08242641505881078}, {"wavenumber_cm-1": 1028.0, "relative_intensity": 0.055231114005334266}, {"wavenumber_cm-1": 1176.0, "relative_intensity": 0.11876411339204707}, {"wavenumber_cm-1": 1209.0, "relative_intensity": 0.04340524922942983}, {"wavenumber_cm-1": 1367.0, "relative_intensity": 0.12871329196624873}, {"wavenumber_cm-1": 1448.0, "relative_intensity": 0.08564808352094837}, {"wavenumber_cm-1": 1671.0, "relative_intensity": 0.16852892811149908}, {"wavenumber_cm-1": 1736.0, "relative_intensity": 0.13524469007398637}, {"wavenumber_cm-1": 3032.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3092.0, "relative_intensity": 0.3149314150540017}, {"wavenumber_cm-1": 3112.0, "relative_intensity": 0.360189650031148}, {"wavenumber_cm-1": 3125.0, "relative_intensity": 0.20977755274092097}, {"wavenumber_cm-1": 3380.0, "relative_intensity": 0.8192467579872481}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 22.4986, "integration": 1}, {"shielding_ppm": 23.3675, "integration": 1}, {"shielding_ppm": 30.1353, "integration": 1}, {"shielding_ppm": 30.75585, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 25.5682, "degeneracy": 1}, {"shielding_ppm": 171.0946, "degeneracy": 1}, {"shielding_ppm": 173.58445, "degeneracy": 2}]}}, "candidate_completed_smiles": ["[NH-][CH+]OC1CC1", "[NH-][CH+]OC(=O)C1CC1"]}
{"record_id": "MCB_QM9_A3_97CCF0B132ED0CC7", "masked_smiles": "[*:1](C)[C@@H](C)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.5671628530849493, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2821, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.8149, "equivalent_wavelength_nm": 213.218, "transition_dipole_norm_D": 0.290779}, {"state": 2, "excitation_energy_eV": 7.5378, "equivalent_wavelength_nm": 164.483, "transition_dipole_norm_D": 0.701772}, {"state": 3, "excitation_energy_eV": 7.8735, "equivalent_wavelength_nm": 157.47, "transition_dipole_norm_D": 0.881825}, {"state": 4, "excitation_energy_eV": 7.9264, "equivalent_wavelength_nm": 156.419, "transition_dipole_norm_D": 1.572937}, {"state": 5, "excitation_energy_eV": 8.1146, "equivalent_wavelength_nm": 152.792, "transition_dipole_norm_D": 1.172908}, {"state": 6, "excitation_energy_eV": 8.2, "equivalent_wavelength_nm": 151.2, "transition_dipole_norm_D": 0.271453}, {"state": 7, "excitation_energy_eV": 8.2901, "equivalent_wavelength_nm": 149.557, "transition_dipole_norm_D": 0.339024}, {"state": 8, "excitation_energy_eV": 8.3881, "equivalent_wavelength_nm": 147.81, "transition_dipole_norm_D": 0.605375}, {"state": 9, "excitation_energy_eV": 8.4519, "equivalent_wavelength_nm": 146.694, "transition_dipole_norm_D": 0.206716}, {"state": 10, "excitation_energy_eV": 8.605, "equivalent_wavelength_nm": 144.084, "transition_dipole_norm_D": 0.243823}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 736.0, "relative_intensity": 0.029698006399440657}, {"wavenumber_cm-1": 830.0, "relative_intensity": 0.06303686409299072}, {"wavenumber_cm-1": 965.0, "relative_intensity": 0.04876860674909014}, {"wavenumber_cm-1": 1015.0, "relative_intensity": 0.07832131508884738}, {"wavenumber_cm-1": 1069.0, "relative_intensity": 0.09381118714890822}, {"wavenumber_cm-1": 1103.0, "relative_intensity": 0.25818803009615765}, {"wavenumber_cm-1": 1129.0, "relative_intensity": 0.9980563096040738}, {"wavenumber_cm-1": 1172.0, "relative_intensity": 0.5701088167930807}, {"wavenumber_cm-1": 1268.0, "relative_intensity": 0.08611245148633423}, {"wavenumber_cm-1": 1305.0, "relative_intensity": 0.13938327834248954}, {"wavenumber_cm-1": 1338.0, "relative_intensity": 0.2192718620938855}, {"wavenumber_cm-1": 1365.0, "relative_intensity": 0.10367007265054604}, {"wavenumber_cm-1": 1455.0, "relative_intensity": 0.18363586169954166}, {"wavenumber_cm-1": 1722.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 0.23977962039301412}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.29762304576940873}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.555960197932375}, {"wavenumber_cm-1": 3012.0, "relative_intensity": 0.28467006122835387}, {"wavenumber_cm-1": 3048.0, "relative_intensity": 0.09951049956721934}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1338.0, "relative_intensity": 0.0372765989810259}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.08585660461437293}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2934.0, "relative_intensity": 0.7332808473883473}, {"wavenumber_cm-1": 2946.0, "relative_intensity": 0.6694203029056802}, {"wavenumber_cm-1": 2981.0, "relative_intensity": 0.5577751104297298}, {"wavenumber_cm-1": 3013.0, "relative_intensity": 0.3747548611971658}, {"wavenumber_cm-1": 3048.0, "relative_intensity": 0.24651329051665763}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.1901, "integration": 3}, {"shielding_ppm": 29.7484, "integration": 1}, {"shielding_ppm": 29.7588, "integration": 1}, {"shielding_ppm": 30.679100000000002, "integration": 3}, {"shielding_ppm": 30.9336, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 134.3052, "degeneracy": 1}, {"shielding_ppm": 136.4528, "degeneracy": 1}, {"shielding_ppm": 153.1129, "degeneracy": 1}, {"shielding_ppm": 165.92935, "degeneracy": 2}, {"shielding_ppm": 168.7333, "degeneracy": 1}]}}, "candidate_completed_smiles": ["CO[C@@H](C)C(C)C", "COC(=O)[C@@H](C)C(C)C"]}
{"record_id": "MCB_QM9_A3_941D831C38D8914B", "masked_smiles": "[*:1](C(C)C)[C@@H](C)O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.470344607509911, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2705, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.0188, "equivalent_wavelength_nm": 205.995, "transition_dipole_norm_D": 0.23647}, {"state": 2, "excitation_energy_eV": 6.281, "equivalent_wavelength_nm": 197.396, "transition_dipole_norm_D": 1.06296}, {"state": 3, "excitation_energy_eV": 7.4763, "equivalent_wavelength_nm": 165.836, "transition_dipole_norm_D": 0.352784}, {"state": 4, "excitation_energy_eV": 7.7527, "equivalent_wavelength_nm": 159.924, "transition_dipole_norm_D": 0.358643}, {"state": 5, "excitation_energy_eV": 7.828, "equivalent_wavelength_nm": 158.386, "transition_dipole_norm_D": 1.34393}, {"state": 6, "excitation_energy_eV": 7.9387, "equivalent_wavelength_nm": 156.177, "transition_dipole_norm_D": 1.813632}, {"state": 7, "excitation_energy_eV": 8.2158, "equivalent_wavelength_nm": 150.909, "transition_dipole_norm_D": 0.233129}, {"state": 8, "excitation_energy_eV": 8.314, "equivalent_wavelength_nm": 149.127, "transition_dipole_norm_D": 0.425344}, {"state": 9, "excitation_energy_eV": 8.4619, "equivalent_wavelength_nm": 146.521, "transition_dipole_norm_D": 0.28764}, {"state": 10, "excitation_energy_eV": 8.5526, "equivalent_wavelength_nm": 144.967, "transition_dipole_norm_D": 1.058543}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 637.0, "relative_intensity": 0.051409707010779244}, {"wavenumber_cm-1": 739.0, "relative_intensity": 0.03631013372788778}, {"wavenumber_cm-1": 796.0, "relative_intensity": 0.030130174971363863}, {"wavenumber_cm-1": 840.0, "relative_intensity": 0.04378823853401231}, {"wavenumber_cm-1": 882.0, "relative_intensity": 0.06961694759628355}, {"wavenumber_cm-1": 917.0, "relative_intensity": 0.05185035432287666}, {"wavenumber_cm-1": 1015.0, "relative_intensity": 0.16750240387755577}, {"wavenumber_cm-1": 1071.0, "relative_intensity": 0.22696921234693987}, {"wavenumber_cm-1": 1093.0, "relative_intensity": 0.5597177780881167}, {"wavenumber_cm-1": 1117.0, "relative_intensity": 0.6039278896843507}, {"wavenumber_cm-1": 1207.0, "relative_intensity": 0.6421859892299908}, {"wavenumber_cm-1": 1236.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1363.0, "relative_intensity": 0.12820370615985627}, {"wavenumber_cm-1": 1446.0, "relative_intensity": 0.08368228573469885}, {"wavenumber_cm-1": 1702.0, "relative_intensity": 0.8458462397869906}, {"wavenumber_cm-1": 2903.0, "relative_intensity": 0.09069560045330455}, {"wavenumber_cm-1": 2936.0, "relative_intensity": 0.1396972180571323}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.33819583233182127}, {"wavenumber_cm-1": 3578.0, "relative_intensity": 0.30140543940726533}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1448.0, "relative_intensity": 0.05603270366713034}, {"wavenumber_cm-1": 2902.0, "relative_intensity": 0.28505213276216934}, {"wavenumber_cm-1": 2937.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2971.0, "relative_intensity": 0.21241155844127696}, {"wavenumber_cm-1": 3006.0, "relative_intensity": 0.5394689582129302}, {"wavenumber_cm-1": 3578.0, "relative_intensity": 0.11433563769637099}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 26.5994, "integration": 1}, {"shielding_ppm": 27.4771, "integration": 1}, {"shielding_ppm": 29.0026, "integration": 1}, {"shielding_ppm": 30.4901, "integration": 3}, {"shielding_ppm": 30.57388333333333, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 114.693, "degeneracy": 1}, {"shielding_ppm": 117.4974, "degeneracy": 1}, {"shielding_ppm": 164.5834, "degeneracy": 1}, {"shielding_ppm": 165.14535, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)OC(=O)[C@@H](C)O", "CC(C)C[C@@H](C)O"]}
{"record_id": "MCB_QM9_A3_D4899C2A8A512A89", "masked_smiles": "[*:1](C)[C@@H](O)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.6947682371854527, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3336, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9216, "equivalent_wavelength_nm": 179.127, "transition_dipole_norm_D": 0.408149}, {"state": 2, "excitation_energy_eV": 7.7265, "equivalent_wavelength_nm": 160.466, "transition_dipole_norm_D": 0.435813}, {"state": 3, "excitation_energy_eV": 8.0113, "equivalent_wavelength_nm": 154.762, "transition_dipole_norm_D": 0.47109}, {"state": 4, "excitation_energy_eV": 8.1769, "equivalent_wavelength_nm": 151.627, "transition_dipole_norm_D": 0.825872}, {"state": 5, "excitation_energy_eV": 8.2954, "equivalent_wavelength_nm": 149.461, "transition_dipole_norm_D": 0.381921}, {"state": 6, "excitation_energy_eV": 8.7927, "equivalent_wavelength_nm": 141.008, "transition_dipole_norm_D": 0.870871}, {"state": 7, "excitation_energy_eV": 8.8631, "equivalent_wavelength_nm": 139.888, "transition_dipole_norm_D": 0.580016}, {"state": 8, "excitation_energy_eV": 8.8753, "equivalent_wavelength_nm": 139.696, "transition_dipole_norm_D": 0.9705}, {"state": 9, "excitation_energy_eV": 8.9195, "equivalent_wavelength_nm": 139.004, "transition_dipole_norm_D": 0.88654}, {"state": 10, "excitation_energy_eV": 8.9462, "equivalent_wavelength_nm": 138.589, "transition_dipole_norm_D": 0.330997}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 804.0, "relative_intensity": 0.06947232701130747}, {"wavenumber_cm-1": 948.0, "relative_intensity": 0.3282221601478793}, {"wavenumber_cm-1": 1009.0, "relative_intensity": 0.11358189487032379}, {"wavenumber_cm-1": 1042.0, "relative_intensity": 0.18830693728854084}, {"wavenumber_cm-1": 1062.0, "relative_intensity": 0.3376740012496139}, {"wavenumber_cm-1": 1211.0, "relative_intensity": 0.0800632269141705}, {"wavenumber_cm-1": 1359.0, "relative_intensity": 0.2643845060074153}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.18583075264764282}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.18046960733934914}, {"wavenumber_cm-1": 2889.0, "relative_intensity": 0.2182130686844425}, {"wavenumber_cm-1": 2924.0, "relative_intensity": 0.863106306262942}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2997.0, "relative_intensity": 0.530573536201289}, {"wavenumber_cm-1": 3648.0, "relative_intensity": 0.110132398151033}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1444.0, "relative_intensity": 0.07764549294903345}, {"wavenumber_cm-1": 2867.0, "relative_intensity": 0.32920299631851546}, {"wavenumber_cm-1": 2888.0, "relative_intensity": 0.4319592365613358}, {"wavenumber_cm-1": 2925.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2960.0, "relative_intensity": 0.3747881281291784}, {"wavenumber_cm-1": 2978.0, "relative_intensity": 0.6123599340492678}, {"wavenumber_cm-1": 3010.0, "relative_intensity": 0.25693911116204843}, {"wavenumber_cm-1": 3648.0, "relative_intensity": 0.17815338919057713}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 29.0169, "integration": 1}, {"shielding_ppm": 30.6444, "integration": 1}, {"shielding_ppm": 30.712366666666668, "integration": 3}, {"shielding_ppm": 30.8098, "integration": 6}, {"shielding_ppm": 33.138, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 105.1122, "degeneracy": 1}, {"shielding_ppm": 144.5962, "degeneracy": 1}, {"shielding_ppm": 166.74705, "degeneracy": 2}, {"shielding_ppm": 174.8135, "degeneracy": 1}]}}, "candidate_completed_smiles": ["COC(=O)[C@@H](O)C(C)C", "CC[C@@H](O)C(C)C"]}
{"record_id": "MCB_QM9_A3_AF7B02587CACF57F", "masked_smiles": "[*:1](C)[C@@H](O)C1CC1", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 2.944251346483401, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2659, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 5.913, "equivalent_wavelength_nm": 209.681, "transition_dipole_norm_D": 0.726044}, {"state": 2, "excitation_energy_eV": 6.2066, "equivalent_wavelength_nm": 199.762, "transition_dipole_norm_D": 0.48556}, {"state": 3, "excitation_energy_eV": 7.1486, "equivalent_wavelength_nm": 173.438, "transition_dipole_norm_D": 1.378156}, {"state": 4, "excitation_energy_eV": 7.2486, "equivalent_wavelength_nm": 171.046, "transition_dipole_norm_D": 0.253943}, {"state": 5, "excitation_energy_eV": 7.6583, "equivalent_wavelength_nm": 161.895, "transition_dipole_norm_D": 0.342769}, {"state": 6, "excitation_energy_eV": 7.876, "equivalent_wavelength_nm": 157.42, "transition_dipole_norm_D": 0.508214}, {"state": 7, "excitation_energy_eV": 7.9923, "equivalent_wavelength_nm": 155.13, "transition_dipole_norm_D": 1.622449}, {"state": 8, "excitation_energy_eV": 8.0761, "equivalent_wavelength_nm": 153.52, "transition_dipole_norm_D": 0.76105}, {"state": 9, "excitation_energy_eV": 8.1076, "equivalent_wavelength_nm": 152.923, "transition_dipole_norm_D": 0.745106}, {"state": 10, "excitation_energy_eV": 8.124, "equivalent_wavelength_nm": 152.615, "transition_dipole_norm_D": 1.208848}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 667.0, "relative_intensity": 0.052153843032070234}, {"wavenumber_cm-1": 733.0, "relative_intensity": 0.054568894959054946}, {"wavenumber_cm-1": 808.0, "relative_intensity": 0.0402455174548522}, {"wavenumber_cm-1": 868.0, "relative_intensity": 0.05038211372031724}, {"wavenumber_cm-1": 967.0, "relative_intensity": 0.19014777467932872}, {"wavenumber_cm-1": 1059.0, "relative_intensity": 0.6732282319219004}, {"wavenumber_cm-1": 1191.0, "relative_intensity": 0.5763734654602265}, {"wavenumber_cm-1": 1237.0, "relative_intensity": 0.8027181720811083}, {"wavenumber_cm-1": 1274.0, "relative_intensity": 0.3001114527999656}, {"wavenumber_cm-1": 1380.0, "relative_intensity": 0.08092302763069362}, {"wavenumber_cm-1": 1428.0, "relative_intensity": 0.08503987547530799}, {"wavenumber_cm-1": 1715.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2950.0, "relative_intensity": 0.13365631423783844}, {"wavenumber_cm-1": 3022.0, "relative_intensity": 0.19533693713108424}, {"wavenumber_cm-1": 3106.0, "relative_intensity": 0.0676774797186283}, {"wavenumber_cm-1": 3598.0, "relative_intensity": 0.2942582769245543}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 869.0, "relative_intensity": 0.03546245634924914}, {"wavenumber_cm-1": 909.0, "relative_intensity": 0.04340073803928401}, {"wavenumber_cm-1": 1177.0, "relative_intensity": 0.08184448730089085}, {"wavenumber_cm-1": 1435.0, "relative_intensity": 0.060228190533822216}, {"wavenumber_cm-1": 1715.0, "relative_intensity": 0.037679021444522884}, {"wavenumber_cm-1": 2951.0, "relative_intensity": 0.5671981480055934}, {"wavenumber_cm-1": 3023.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3055.0, "relative_intensity": 0.2833995177118246}, {"wavenumber_cm-1": 3093.0, "relative_intensity": 0.3535217548365272}, {"wavenumber_cm-1": 3106.0, "relative_intensity": 0.2150046883035817}, {"wavenumber_cm-1": 3598.0, "relative_intensity": 0.1946203337925371}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.0342, "integration": 3}, {"shielding_ppm": 28.573, "integration": 1}, {"shielding_ppm": 28.997, "integration": 1}, {"shielding_ppm": 31.0371, "integration": 1}, {"shielding_ppm": 31.337899999999998, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 108.7364, "degeneracy": 1}, {"shielding_ppm": 133.2512, "degeneracy": 1}, {"shielding_ppm": 166.187, "degeneracy": 1}, {"shielding_ppm": 181.5512, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC[C@@H](O)C1CC1", "COC(=O)[C@@H](O)C1CC1"]}
{"record_id": "MCB_QM9_A3_005A3B23AB24FFB0", "masked_smiles": "[*:1](CC=O)CC=O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 0.6122520801137428, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2161, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 4.1503, "equivalent_wavelength_nm": 298.736, "transition_dipole_norm_D": 0.252682}, {"state": 2, "excitation_energy_eV": 4.2402, "equivalent_wavelength_nm": 292.402, "transition_dipole_norm_D": 0.039793}, {"state": 3, "excitation_energy_eV": 5.6101, "equivalent_wavelength_nm": 221.002, "transition_dipole_norm_D": 0.044863}, {"state": 4, "excitation_energy_eV": 5.7161, "equivalent_wavelength_nm": 216.903, "transition_dipole_norm_D": 0.84911}, {"state": 5, "excitation_energy_eV": 7.1084, "equivalent_wavelength_nm": 174.419, "transition_dipole_norm_D": 0.478536}, {"state": 6, "excitation_energy_eV": 7.4455, "equivalent_wavelength_nm": 166.522, "transition_dipole_norm_D": 0.018104}, {"state": 7, "excitation_energy_eV": 7.6022, "equivalent_wavelength_nm": 163.09, "transition_dipole_norm_D": 0.660038}, {"state": 8, "excitation_energy_eV": 7.6497, "equivalent_wavelength_nm": 162.077, "transition_dipole_norm_D": 0.771082}, {"state": 9, "excitation_energy_eV": 7.7897, "equivalent_wavelength_nm": 159.164, "transition_dipole_norm_D": 1.404407}, {"state": 10, "excitation_energy_eV": 7.9015, "equivalent_wavelength_nm": 156.912, "transition_dipole_norm_D": 0.213163}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 509.0, "relative_intensity": 0.06323029140105302}, {"wavenumber_cm-1": 986.0, "relative_intensity": 0.12185945187611273}, {"wavenumber_cm-1": 1106.0, "relative_intensity": 0.058688420864507554}, {"wavenumber_cm-1": 1241.0, "relative_intensity": 0.030192959677832434}, {"wavenumber_cm-1": 1343.0, "relative_intensity": 0.02286562656427823}, {"wavenumber_cm-1": 1744.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2767.0, "relative_intensity": 0.4828094258109357}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 0.07987609263442524}, {"wavenumber_cm-1": 2989.0, "relative_intensity": 0.088563839768046}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 769.0, "relative_intensity": 0.03495740774226046}, {"wavenumber_cm-1": 896.0, "relative_intensity": 0.0355928220406037}, {"wavenumber_cm-1": 1075.0, "relative_intensity": 0.03345940757757304}, {"wavenumber_cm-1": 1277.0, "relative_intensity": 0.04422997210364375}, {"wavenumber_cm-1": 1380.0, "relative_intensity": 0.03908971488717297}, {"wavenumber_cm-1": 1422.0, "relative_intensity": 0.0831385335498872}, {"wavenumber_cm-1": 1744.0, "relative_intensity": 0.1374216791252278}, {"wavenumber_cm-1": 2767.0, "relative_intensity": 0.8619098149240312}, {"wavenumber_cm-1": 2906.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2950.0, "relative_intensity": 0.29710636773274474}, {"wavenumber_cm-1": 2988.0, "relative_intensity": 0.1843943035217251}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 21.563850000000002, "integration": 2}, {"shielding_ppm": 29.521774999999998, "integration": 4}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": -17.7621, "degeneracy": 2}, {"shielding_ppm": 138.34965, "degeneracy": 2}]}}, "candidate_completed_smiles": ["O=CCCCC=O", "O=CCOC(=O)CC=O"]}
{"record_id": "MCB_QM9_A3_E1413048E6C74A5A", "masked_smiles": "[*:1](CO)CC(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 3.521776201936696, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.2744, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.1195, "equivalent_wavelength_nm": 202.605, "transition_dipole_norm_D": 0.200306}, {"state": 2, "excitation_energy_eV": 6.4177, "equivalent_wavelength_nm": 193.191, "transition_dipole_norm_D": 1.124958}, {"state": 3, "excitation_energy_eV": 7.5364, "equivalent_wavelength_nm": 164.514, "transition_dipole_norm_D": 0.3706}, {"state": 4, "excitation_energy_eV": 7.9214, "equivalent_wavelength_nm": 156.518, "transition_dipole_norm_D": 1.778493}, {"state": 5, "excitation_energy_eV": 7.9854, "equivalent_wavelength_nm": 155.264, "transition_dipole_norm_D": 0.520704}, {"state": 6, "excitation_energy_eV": 8.0286, "equivalent_wavelength_nm": 154.428, "transition_dipole_norm_D": 0.301809}, {"state": 7, "excitation_energy_eV": 8.0546, "equivalent_wavelength_nm": 153.93, "transition_dipole_norm_D": 1.159038}, {"state": 8, "excitation_energy_eV": 8.2561, "equivalent_wavelength_nm": 150.173, "transition_dipole_norm_D": 0.841106}, {"state": 9, "excitation_energy_eV": 8.2645, "equivalent_wavelength_nm": 150.02, "transition_dipole_norm_D": 0.245074}, {"state": 10, "excitation_energy_eV": 8.5498, "equivalent_wavelength_nm": 145.014, "transition_dipole_norm_D": 0.593362}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 559.0, "relative_intensity": 0.06828331254927292}, {"wavenumber_cm-1": 687.0, "relative_intensity": 0.038055661559246834}, {"wavenumber_cm-1": 925.0, "relative_intensity": 0.053962080352305715}, {"wavenumber_cm-1": 959.0, "relative_intensity": 0.10467310052296318}, {"wavenumber_cm-1": 1068.0, "relative_intensity": 0.7023772257305244}, {"wavenumber_cm-1": 1208.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1252.0, "relative_intensity": 0.8039170593466588}, {"wavenumber_cm-1": 1362.0, "relative_intensity": 0.056936140926914784}, {"wavenumber_cm-1": 1406.0, "relative_intensity": 0.061802600373901714}, {"wavenumber_cm-1": 1464.0, "relative_intensity": 0.08094035109189732}, {"wavenumber_cm-1": 1717.0, "relative_intensity": 0.7780290523557113}, {"wavenumber_cm-1": 2920.0, "relative_intensity": 0.18812939044867424}, {"wavenumber_cm-1": 2990.0, "relative_intensity": 0.30074961816286877}, {"wavenumber_cm-1": 3582.0, "relative_intensity": 0.21598760832467803}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1444.0, "relative_intensity": 0.07038187554412284}, {"wavenumber_cm-1": 2913.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2941.0, "relative_intensity": 0.4194125465884865}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.5134147905284893}, {"wavenumber_cm-1": 3582.0, "relative_intensity": 0.12900431614464766}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.57065, "integration": 2}, {"shielding_ppm": 27.9052, "integration": 2}, {"shielding_ppm": 29.6658, "integration": 1}, {"shielding_ppm": 29.8274, "integration": 1}, {"shielding_ppm": 30.842016666666666, "integration": 6}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 112.5558, "degeneracy": 1}, {"shielding_ppm": 124.5652, "degeneracy": 1}, {"shielding_ppm": 155.1672, "degeneracy": 1}, {"shielding_ppm": 167.54025000000001, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)COC(=O)CO", "CC(C)CCCO"]}
{"record_id": "MCB_QM9_A3_4D88083DAD64937D", "masked_smiles": "[*:1](CO)C(C)C", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.6544025318894902, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.342, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.9078, "equivalent_wavelength_nm": 179.484, "transition_dipole_norm_D": 0.054214}, {"state": 2, "excitation_energy_eV": 7.6483, "equivalent_wavelength_nm": 162.107, "transition_dipole_norm_D": 0.441866}, {"state": 3, "excitation_energy_eV": 8.4513, "equivalent_wavelength_nm": 146.704, "transition_dipole_norm_D": 0.675169}, {"state": 4, "excitation_energy_eV": 8.4747, "equivalent_wavelength_nm": 146.299, "transition_dipole_norm_D": 0.719107}, {"state": 5, "excitation_energy_eV": 8.5736, "equivalent_wavelength_nm": 144.612, "transition_dipole_norm_D": 0.815063}, {"state": 6, "excitation_energy_eV": 8.7255, "equivalent_wavelength_nm": 142.094, "transition_dipole_norm_D": 0.826321}, {"state": 7, "excitation_energy_eV": 8.7971, "equivalent_wavelength_nm": 140.938, "transition_dipole_norm_D": 0.093009}, {"state": 8, "excitation_energy_eV": 8.9087, "equivalent_wavelength_nm": 139.172, "transition_dipole_norm_D": 0.83102}, {"state": 9, "excitation_energy_eV": 8.9305, "equivalent_wavelength_nm": 138.832, "transition_dipole_norm_D": 1.044829}, {"state": 10, "excitation_energy_eV": 8.9634, "equivalent_wavelength_nm": 138.323, "transition_dipole_norm_D": 0.615368}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 803.0, "relative_intensity": 0.041464918237028095}, {"wavenumber_cm-1": 911.0, "relative_intensity": 0.06462342085545203}, {"wavenumber_cm-1": 1010.0, "relative_intensity": 0.6390432179751117}, {"wavenumber_cm-1": 1200.0, "relative_intensity": 0.24701247740685137}, {"wavenumber_cm-1": 1279.0, "relative_intensity": 0.08470923963263675}, {"wavenumber_cm-1": 1334.0, "relative_intensity": 0.062104010802471424}, {"wavenumber_cm-1": 1357.0, "relative_intensity": 0.0657351963792293}, {"wavenumber_cm-1": 1461.0, "relative_intensity": 0.13547930786227605}, {"wavenumber_cm-1": 2870.0, "relative_intensity": 0.36180091976955286}, {"wavenumber_cm-1": 2886.0, "relative_intensity": 0.25702182999004675}, {"wavenumber_cm-1": 2916.0, "relative_intensity": 0.6716925918315282}, {"wavenumber_cm-1": 2979.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 3686.0, "relative_intensity": 0.16309785271822075}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 1279.0, "relative_intensity": 0.039664291447458803}, {"wavenumber_cm-1": 1442.0, "relative_intensity": 0.06744777588235283}, {"wavenumber_cm-1": 2870.0, "relative_intensity": 0.29007792338391636}, {"wavenumber_cm-1": 2887.0, "relative_intensity": 0.5736083973571117}, {"wavenumber_cm-1": 2921.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2980.0, "relative_intensity": 0.5380343738302248}, {"wavenumber_cm-1": 3686.0, "relative_intensity": 0.4504751783776046}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 28.0277, "integration": 2}, {"shielding_ppm": 30.2477, "integration": 1}, {"shielding_ppm": 30.9053, "integration": 6}, {"shielding_ppm": 31.8554, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 121.4509, "degeneracy": 1}, {"shielding_ppm": 156.6478, "degeneracy": 1}, {"shielding_ppm": 163.45385, "degeneracy": 2}]}}, "candidate_completed_smiles": ["CC(C)OC(=O)CO", "CC(C)CCO"]}
{"record_id": "MCB_QM9_A3_230A5DC9D459F8DE", "masked_smiles": "[*:1](C1CC1)[C@@H](C)O", "mask": {"mask_id": 1, "level": "functional_group", "attachment_count": 2, "boundary_bond_orders": ["1", "1"], "masked_heavy_atom_count_max": 3}, "properties": {"dipole_moment_D": {"quantity": "dipole moment", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "unit": "D", "representation": "euclidean_norm", "value": 1.7540242288161272, "derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)", "rotation_invariant": true}, "homo_lumo_gap_hartree": {"value": 0.3332, "unit": "Hartree"}, "uv_vis_spectrum": {"transitions": [{"state": 1, "excitation_energy_eV": 6.8783, "equivalent_wavelength_nm": 180.254, "transition_dipole_norm_D": 0.614623}, {"state": 2, "excitation_energy_eV": 7.4287, "equivalent_wavelength_nm": 166.899, "transition_dipole_norm_D": 0.544333}, {"state": 3, "excitation_energy_eV": 7.7064, "equivalent_wavelength_nm": 160.885, "transition_dipole_norm_D": 0.352382}, {"state": 4, "excitation_energy_eV": 7.9209, "equivalent_wavelength_nm": 156.528, "transition_dipole_norm_D": 0.361708}, {"state": 5, "excitation_energy_eV": 8.022, "equivalent_wavelength_nm": 154.555, "transition_dipole_norm_D": 0.485367}, {"state": 6, "excitation_energy_eV": 8.1005, "equivalent_wavelength_nm": 153.057, "transition_dipole_norm_D": 0.968848}, {"state": 7, "excitation_energy_eV": 8.1721, "equivalent_wavelength_nm": 151.716, "transition_dipole_norm_D": 0.202622}, {"state": 8, "excitation_energy_eV": 8.2712, "equivalent_wavelength_nm": 149.899, "transition_dipole_norm_D": 0.738359}, {"state": 9, "excitation_energy_eV": 8.4068, "equivalent_wavelength_nm": 147.481, "transition_dipole_norm_D": 0.90348}, {"state": 10, "excitation_energy_eV": 8.5364, "equivalent_wavelength_nm": 145.242, "transition_dipole_norm_D": 0.691895}]}, "ir_spectrum": {"quantity": "broadened infrared intensity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.02, "peaks": [{"wavenumber_cm-1": 817.0, "relative_intensity": 0.46585290811251745}, {"wavenumber_cm-1": 854.0, "relative_intensity": 0.08734268708404817}, {"wavenumber_cm-1": 896.0, "relative_intensity": 0.16889534977702525}, {"wavenumber_cm-1": 954.0, "relative_intensity": 0.5124162752616587}, {"wavenumber_cm-1": 1011.0, "relative_intensity": 0.15399874223153553}, {"wavenumber_cm-1": 1047.0, "relative_intensity": 0.15244811712206136}, {"wavenumber_cm-1": 1087.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 1206.0, "relative_intensity": 0.2776205117907385}, {"wavenumber_cm-1": 1262.0, "relative_intensity": 0.5151083272384361}, {"wavenumber_cm-1": 1339.0, "relative_intensity": 0.1584349838795332}, {"wavenumber_cm-1": 1363.0, "relative_intensity": 0.27804692775049944}, {"wavenumber_cm-1": 1421.0, "relative_intensity": 0.11002298717461924}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.17675728305535393}, {"wavenumber_cm-1": 2858.0, "relative_intensity": 0.8029104038810809}, {"wavenumber_cm-1": 2917.0, "relative_intensity": 0.7198939894520499}, {"wavenumber_cm-1": 2944.0, "relative_intensity": 0.46212211725815167}, {"wavenumber_cm-1": 2975.0, "relative_intensity": 0.7601086799605505}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.7297165863573757}, {"wavenumber_cm-1": 3011.0, "relative_intensity": 0.9624730491117532}, {"wavenumber_cm-1": 3104.0, "relative_intensity": 0.3404373092193187}, {"wavenumber_cm-1": 3676.0, "relative_intensity": 0.28222258891386626}]}, "raman_spectrum": {"quantity": "broadened Raman activity", "source_dataset": "QM9S", "theory_level": "B3LYP/def-TZVP", "representation": "relative_prominence_filtered_peak_list", "wavenumber_unit": "cm^-1", "intensity": "relative_to_molecule_level_dynamic_range", "relative_prominence_threshold": 0.03, "peaks": [{"wavenumber_cm-1": 817.0, "relative_intensity": 0.03413322253124991}, {"wavenumber_cm-1": 917.0, "relative_intensity": 0.038079313658456605}, {"wavenumber_cm-1": 1183.0, "relative_intensity": 0.10860881403439361}, {"wavenumber_cm-1": 1445.0, "relative_intensity": 0.060003346586654155}, {"wavenumber_cm-1": 2858.0, "relative_intensity": 0.4733121232776578}, {"wavenumber_cm-1": 2918.0, "relative_intensity": 1.0}, {"wavenumber_cm-1": 2944.0, "relative_intensity": 0.2252802778270005}, {"wavenumber_cm-1": 2975.0, "relative_intensity": 0.3780323444346941}, {"wavenumber_cm-1": 2991.0, "relative_intensity": 0.3329950739183125}, {"wavenumber_cm-1": 3012.0, "relative_intensity": 0.7676587610415663}, {"wavenumber_cm-1": 3024.0, "relative_intensity": 0.7949513796197718}, {"wavenumber_cm-1": 3085.0, "relative_intensity": 0.389570053742795}, {"wavenumber_cm-1": 3104.0, "relative_intensity": 0.19955494027694223}, {"wavenumber_cm-1": 3676.0, "relative_intensity": 0.5079931650398938}]}, "nmr_1h_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "1H", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_integration", "peaks": [{"shielding_ppm": 27.7316, "integration": 1}, {"shielding_ppm": 30.726266666666664, "integration": 3}, {"shielding_ppm": 31.2603, "integration": 1}, {"shielding_ppm": 31.5427, "integration": 4}, {"shielding_ppm": 31.8076, "integration": 1}]}, "nmr_13c_gas": {"quantity": "calculated isotropic magnetic shielding", "nucleus": "13C", "phase": "gas", "unit": "ppm", "scope": "observed_scaffold_only", "representation": "peaks_with_degeneracy", "peaks": [{"shielding_ppm": 114.2269, "degeneracy": 1}, {"shielding_ppm": 159.8497, "degeneracy": 1}, {"shielding_ppm": 174.012, "degeneracy": 1}, {"shielding_ppm": 181.22585, "degeneracy": 2}]}}, "candidate_completed_smiles": ["C[C@@H](O)C(=O)OC1CC1", "C[C@@H](O)CC1CC1"]}