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MolP2SBench / data /gap /correct.jsonl
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Joshua1998
Add verified MolP2SBench data, prompts, scorer and paper-linked dataset card
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{"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": {"homo_lumo_gap_hartree": {"value": 0.2302, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2894, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3242, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2135, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2791, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2745, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.225, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2374, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2902, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3408, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2384, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2785, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3333, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3459, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2549, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2335, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.1944, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2254, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3108, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2717, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2779, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.1777, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.277, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2922, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2921, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2775, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2837, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2654, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.4465, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2219, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2613, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3191, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3096, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.229, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2959, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3185, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3458, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.1955, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3148, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2319, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2074, "unit": "Hartree"}}, "candidate_completed_smiles": ["CC1(C#CC#N)CC1", "CC(=O)C#CC1(C)CC1"]}
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{"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": {"homo_lumo_gap_hartree": {"value": 0.2821, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2705, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3336, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2659, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2161, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.2744, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.342, "unit": "Hartree"}}, "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": {"homo_lumo_gap_hartree": {"value": 0.3332, "unit": "Hartree"}}, "candidate_completed_smiles": ["C[C@@H](O)C(=O)OC1CC1", "C[C@@H](O)CC1CC1"]}