record_id stringlengths 27 27 | masked_smiles stringlengths 11 26 | mask dict | properties dict | candidate_completed_smiles listlengths 2 4 |
|---|---|---|---|---|
MCB_QM9_A3_BFC8332E939DA9F3 | [*:1]C(=O)C1COC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"CC(=O)C1COC1",
"O=CC(=O)C1COC1",
"NC(=O)C1COC1",
"CC(=O)C(=O)C1COC1"
] |
MCB_QM9_A3_93D3F171694A478A | [*:1]C(=O)N1CCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"CC(=O)C(=O)N1CCC1",
"NC(=O)N1CCC1",
"COC(=O)N1CCC1",
"N#CC(=O)N1CCC1"
] |
MCB_QM9_A3_9BB875535FD8F9F9 | [*:1]C(=O)OC(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"CC(C)OC(N)=O",
"CC(=O)C(=O)OC(C)C",
"CC(C)OC(=O)C#N"
] |
MCB_QM9_A3_7CD2F406E74AFA61 | [*:1]CC(C=O)C=O | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"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"
] |
MCB_QM9_A3_DF6B46BD1891D2D1 | [*:1]C(C)(C)OC=O | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"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"
] |
MCB_QM9_A3_A87FD55731782952 | [*:1]NC(C)(C)C#N | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"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"
] |
MCB_QM9_A3_7AFAE7450D2BA2F9 | [*:1]CC(CO)CO | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"CC(=O)CC(CO)CO",
"CCC(CO)CO",
"O=CCC(CO)CO",
"NC(=O)CC(CO)CO"
] |
MCB_QM9_A3_AE2202D59DBD5246 | [*:1]N(C=O)C=O | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"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"
] |
MCB_QM9_A3_667FB15D4ABC2DAA | [*:1]C1(C#C)CCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"C#CC1(C(C)=O)CCC1",
"C#CC1(C#N)CCC1",
"C#CC1(C(N)=O)CCC1",
"C#CC1(O)CCC1"
] |
MCB_QM9_A3_B2D636889CB3A680 | [*:1]CC1CCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"OCC1CCC1",
"N#CCC1CCC1",
"NC(=O)CC1CCC1",
"CC(=O)CC1CCC1"
] |
MCB_QM9_A3_92176A1FD6CFADCB | [*:1]CC(=O)C(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"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"
] |
MCB_QM9_A3_7B035A714C8D2D48 | [*:1]C[C@H](C)C(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"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"
] |
MCB_QM9_A3_9D9E13DA2B72CDDA | [*:1]C1CC(C)(C)C1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"CC1(C)CC(C(N)=O)C1",
"CC1(C)CC(C#N)C1",
"CC1(C)CC(O)C1",
"CC(=O)C1CC(C)(C)C1"
] |
MCB_QM9_A3_882245EA97520381 | [*:1]C(C)(C)[C@H]1CO1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"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"
] |
MCB_QM9_A3_252307DC6FE392BF | [*:1]C1(C(N)=O)CC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"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"
] |
MCB_QM9_A3_CDCFF67DEEFC762A | [*:1]CC1CCCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"OCC1CCCC1",
"N#CCC1CCCC1",
"CC(=O)CC1CCCC1",
"NC(=O)CC1CCCC1"
] |
MCB_QM9_A3_107BFFB67D464E36 | [*:1]C(C)(C)C=O | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"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
}
} | [
"COC(C)(C)C=O",
"CC(C)(C=O)C(N)=O",
"CC(=O)C(C)(C)C=O"
] |
MCB_QM9_A3_3AEB8B1B49C28495 | [*:1]CC1(C#N)CC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
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],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"CC(=O)CC1(C#N)CC1",
"CCC1(C#N)CC1",
"COCC1(C#N)CC1",
"N#CC1(CC(N)=O)CC1"
] |
MCB_QM9_A3_85586DA089B69E42 | [*:1]C(=O)NC(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"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
}
} | [
"COC(=O)NC(C)C",
"CC(=O)C(=O)NC(C)C",
"CC(=O)NC(C)C",
"CC(C)NC(=O)C(N)=O"
] |
MCB_QM9_A3_39C4D5D6A9DB1877 | [*:1]C(=O)NC1CC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"COC(=O)NC1CC1",
"CC(=O)NC1CC1",
"NC(=O)C(=O)NC1CC1",
"CC(=O)C(=O)NC1CC1"
] |
MCB_QM9_A3_9232A0B17FA5AF7B | [*:1]C(C)(C)OC | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"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
}
} | [
"COC(C)(C)C(N)=O",
"COC(C)(C)C",
"COC(C)(C)C#N",
"COC(C)(C)C(C)=O"
] |
MCB_QM9_A3_8F3EBB5FA1D15FEA | [*:1]C(=O)CC(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"unit": "D",
"representation": "euclidean_norm",
"value": 1.2569537964170803,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"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"
] |
MCB_QM9_A3_53E5A90033598201 | [*:1]C1CCCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 1,
"boundary_bond_orders": [
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],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"representation": "euclidean_norm",
"value": 3.636967231974315,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"OC1CCCC1",
"NC(=O)C1CCCC1",
"N#CC1CCCC1",
"CC(=O)C1CCCC1"
] |
MCB_QM9_A3_6CCE6F1CFF686EC3 | [*:1]C1(OCC)CC1 | {
"mask_id": 1,
"level": "functional_group",
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"boundary_bond_orders": [
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],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"representation": "euclidean_norm",
"value": 3.752003635586144,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"CCOC1(C#N)CC1",
"CCOC1(C(C)=O)CC1",
"CCOC1(C(N)=O)CC1",
"CCOC1(C)CC1"
] |
MCB_QM9_A3_D3AC12168083A92D | [*:1][C@]1(O)CC1(C)C | {
"mask_id": 1,
"level": "functional_group",
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],
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} | {
"dipole_moment_D": {
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"value": 3.8270162963999588,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"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"
] |
MCB_QM9_A3_FC2588AEFF1C037A | [*:1][C@H](O)C(C)C | {
"mask_id": 1,
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],
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} | {
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"unit": "D",
"representation": "euclidean_norm",
"value": 4.255212386694909,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"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"
] |
MCB_QM9_A3_8ECAAE94795D4478 | [*:1]OCC1(C)CC1 | {
"mask_id": 1,
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],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"value": 4.465537289645732,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"CC1(COC=O)CC1",
"COCC1(C)CC1",
"CC(=O)OCC1(C)CC1"
] |
MCB_QM9_A3_E6C7C7741498105B | [*:1]N1CC(O)C1 | {
"mask_id": 1,
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"CC(C)OC(=O)C(C)C",
"CC(C)C(=O)C(C)C",
"CC(C)OC(C)C"
] |
MCB_QM9_A3_88C97FE31AD8F75C | [*:1](CCC)CCC | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"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
}
} | [
"CCCC(=O)CCC",
"CCCOCCC",
"CCCOC(=O)CCC"
] |
MCB_QM9_A3_6156F4D256F86771 | [*:1](CC#N)CC#N | {
"mask_id": 1,
"level": "functional_group",
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"boundary_bond_orders": [
"1",
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],
"masked_heavy_atom_count_max": 3
} | {
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"theory_level": "B3LYP/def-TZVP",
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"representation": "euclidean_norm",
"value": 6.218793337675974,
"derived_from": "QM9S dipole vector sqrt(x^2 + y^2 + z^2)",
"rotation_invariant": true
}
} | [
"N#CCCCC#N",
"N#CCC(=O)CC#N",
"N#CCOC(=O)CC#N",
"N#CCOCC#N"
] |
MCB_QM9_A3_770563210BBD880C | [*:1](C=O)C1CCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"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
}
} | [
"O=CC(=O)OC1CCC1",
"O=COC1CCC1",
"O=CC(=O)C1CCC1",
"O=CCC1CCC1"
] |
MCB_QM9_A3_92EF44C16081DC55 | [*:1](CO)C(C)(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
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"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
}
} | [
"CC(C)(C)CCO",
"CC(C)(C)OC(=O)CO",
"CC(C)(C)C(=O)CO"
] |
MCB_QM9_A3_83038E6D6357A2A6 | [*:1](NC=O)C1CC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"O=CNCC1CC1",
"O=CNC(=O)OC1CC1",
"O=CNC(=O)C1CC1"
] |
MCB_QM9_A3_CC3D1FF1B192C8E7 | [*:1](C)COC(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"CCCOC(C)C",
"CC(=O)COC(C)C",
"COC(=O)COC(C)C"
] |
MCB_QM9_A3_F40E5886AB249191 | [*:1](C)C1(O)CCC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"CC(=O)C1(O)CCC1",
"CCC1(O)CCC1",
"COC(=O)C1(O)CCC1"
] |
MCB_QM9_A3_C6F354240B9C0145 | [*:1](CO)C1CC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"OCCC1CC1",
"O=C(CO)C1CC1",
"O=C(CO)OC1CC1"
] |
MCB_QM9_A3_72EEA655E1BB79C9 | [*:1](C#C)C1COC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"C#CC(=O)C1COC1",
"C#CCC1COC1",
"C#CC(=O)OC1COC1"
] |
MCB_QM9_A3_246F5B26DFAA12E2 | [*:1](COC)C(C)C | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"dipole_moment_D": {
"quantity": "dipole moment",
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"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
}
} | [
"COCCC(C)C",
"COCC(=O)OC(C)C",
"COCC(=O)C(C)C"
] |
MCB_QM9_A3_7BF9D99B3C712989 | [*:1](CCO)CCO | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"O=C(CCO)CCO",
"OCCCCCO",
"O=C(CCO)OCCO"
] |
MCB_QM9_A3_C0B54784822A1928 | [*:1](C)COC1CC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"CCCOC1CC1",
"CC(=O)COC1CC1",
"COC(=O)COC1CC1"
] |
MCB_QM9_A3_3A7FC857E2E5511F | [*:1](C)n1nccn1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"COC(=O)n1nccn1",
"CC(=O)n1nccn1",
"CCn1nccn1"
] |
MCB_QM9_A3_D98AA4EA6458E7F6 | [*:1](C)C1(O)COC1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"CC(=O)C1(O)COC1",
"COC(=O)C1(O)COC1",
"CCC1(O)COC1"
] |
MCB_QM9_A3_D775DD7E29DC79AD | [*:1](C)n1cnnc1 | {
"mask_id": 1,
"level": "functional_group",
"attachment_count": 2,
"boundary_bond_orders": [
"1",
"1"
],
"masked_heavy_atom_count_max": 3
} | {
"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
}
} | [
"CCn1cnnc1",
"CC(=O)n1cnnc1",
"COC(=O)n1cnnc1"
] |
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