Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1
InChiKey
QYZPRZQUQNDNSL-UHFFFAOYSA-N
Route Signature
2dcdd1e8c3c5b8f36d3c9bccc4cadaeedbd07e49b4f59619ce4c492d253ed65a
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d0d2eb7ab9f24f48b07e9a10",
"signature": "2dcdd1e8c3c5b8f36d3c9bccc4cadaeedbd07e49b4f59619ce4c492d253ed65a",
"contentHash": "56e3837416430ba3551ad738dcbe33ef4b4ee3494b5665ff75834e0fa55c98ed",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_992387e22fa0d2639c997042",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00006",
"moleculeId": "sa_07055f148bdf134c6bdac45a",
"smiles": "COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_07055f148bdf134c6bdac45a",
"inchikey": "QYZPRZQUQNDNSL-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16835",
"routeId": "sa_d0d2eb7ab9f24f48b07e9a10",
"moleculeId": "sa_07055f148bdf134c6bdac45a",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "QYZPRZQUQNDNSL-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1"
},
"smiles": "COc1cc(Cl)c(C2CCC2)cc1NCC(=O)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1",
"reactionStepId": "sa_a62184ae43519b13fb7cd812",
"template": null,
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},
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},
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