Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1
InChiKey
OACWEINCSHTDMF-PMACEKPBSA-N
Route Signature
06fa71a72831073e59bd646306e4a96f84c22a78cfd90603c766f0478bb29b83
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9e6c3eabc789264ed9842b26",
"signature": "06fa71a72831073e59bd646306e4a96f84c22a78cfd90603c766f0478bb29b83",
"contentHash": "1cef940e98a83e1f7fca75b297c571519d48db764c27e80efa85af1f66743617",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_3f69a17cbdd3ccb259ac8c88",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02761",
"moleculeId": "sa_f200cadc5cf87aacd4f84338",
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f200cadc5cf87aacd4f84338",
"inchikey": "OACWEINCSHTDMF-PMACEKPBSA-N",
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6483",
"routeId": "sa_9e6c3eabc789264ed9842b26",
"moleculeId": "sa_f200cadc5cf87aacd4f84338",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "OACWEINCSHTDMF-PMACEKPBSA-N",
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1"
},
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NC(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_df116c1c35f3af98586e43e7",
"template": null,
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"reactionStep": {
"id": "sa_df116c1c35f3af98586e43e7",
"reactionHash": "50fdad3628187cdf072bdbef55a6dc762236f73e9f9d27921c5fea62a10c6fc6"
},
"children": [
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"moleculeId": "sa_e3940a01ffcda507ef86f206",
"parentId": "6483",
"isLeaf": true,
"molecule": {
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"inchikey": "FHOAKXBXYSJBGX-YFKPBYRVSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O",
"reactionStepId": null,
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{
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"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCNCC1"
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"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCNCC1",
"reactionStepId": "sa_8318c2eafaaae6afd9d1b84b",
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"reactionStep": {
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"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1"
},
"smiles": "CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1",
"reactionStepId": "sa_86dc638ff645b380b08c773f",
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}
}