Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)C2)c1F
InChiKey
ZUWYQPDEMNKLNN-QAPCUYQASA-N
Route Signature
ecaad7a7ab374e65643189697cec4ab871b2270dd557cf687813466c3201feaf
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_664ccc069dac90f59e89f814",
"signature": "ecaad7a7ab374e65643189697cec4ab871b2270dd557cf687813466c3201feaf",
"contentHash": "29f5e979bf3377004079d419bd31dbcd587555a3928b55170ba44e32ade0f9b5",
"length": 4,
"isConvergent": true
},
"target": {
"id": "sa_875e416cb7d6c4d2ebe75c84",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05687",
"moleculeId": "sa_8e347c35b3584502e5deac4b",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)C2)c1F",
"routeLength": 4,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_8e347c35b3584502e5deac4b",
"inchikey": "ZUWYQPDEMNKLNN-QAPCUYQASA-N",
"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)Nc3ccn(C[C@@H](O)CO)n3)C2)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11451",
"routeId": "sa_664ccc069dac90f59e89f814",
"moleculeId": "sa_8e347c35b3584502e5deac4b",
"parentId": null,
"isLeaf": false,
"molecule": {
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},
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"reactionStepId": "sa_def27aeeb674f4dfbe0d10b7",
"template": null,
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"moleculeId": "sa_9bf4f2864cb79d63cd9ffc1c",
"parentId": "11451",
"isLeaf": false,
"molecule": {
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"inchikey": "GPORSUAAUFMGGY-QUCCMNQESA-N",
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},
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"reactionHash": "27904801fbb6e2b44ce39956915fcee3b8d7b61be3e0f13f941bfb5b03bd959a"
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"molecule": {
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"smiles": "CC1(C)OC[C@@H](Cn2ccc(N)n2)O1"
},
"smiles": "CC1(C)OC[C@@H](Cn2ccc(N)n2)O1",
"reactionStepId": "sa_7992eec0f904be622f863192",
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"metadata": "{\"annotations\":{\"ID\":\"US07741327B2;0375;990888\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][cH:9][n:8]([CH2:7][C@@H:6]2[CH2:5][O:4][C:2]([CH3:1])([CH3:3])[O:14]2)[n:13]1>CCO.[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][C@@H:6]([CH2:7][n:8]2[cH:9][cH:10][c:11]([NH2:12])[n:13]2)[O:14]1\"},\"mapped_reaction_smiles\":\"O=[N+:12]([O-])[c:11]1[cH:10][cH:9][n:8]([CH2:7][C@@H:6]2[CH2:5][O:4][C:2]([CH3:1])([CH3:3])[O:14]2)[n:13]1>CCO.[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][C@@H:6]([CH2:7][n:8]2[cH:9][cH:10][c:11]([NH2:12])[n:13]2)[O:14]1\"}",
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"moleculeId": "sa_89bf7b5c9d6576b20cdfc0be",
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{
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"smiles": "CCOc1ccc(F)c(OC2=CC(=O)N([C@@H](CC(C)C)C(=O)O)C2)c1F"
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}