Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n1
InChiKey
YKQIMQHNXIHUJI-UHFFFAOYSA-N
Route Signature
aeaa322bcb6b4bf678e018167dd1cc3f69ad86f97796825baaf43a0f6f65172c
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_91f6a04d64e1ac6249b438e5",
"signature": "aeaa322bcb6b4bf678e018167dd1cc3f69ad86f97796825baaf43a0f6f65172c",
"contentHash": "f709ade0fd2b513fe07d785487640e182c9f1a9f7df2f78935bc67f13d471913",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_9484176d4969422bdc663173",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00323",
"moleculeId": "sa_57fb0463b8e0fc2f0f24565b",
"smiles": "COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_57fb0463b8e0fc2f0f24565b",
"inchikey": "YKQIMQHNXIHUJI-UHFFFAOYSA-N",
"smiles": "COCCOc1noc(C2CC(c3ccc(CC(F)(F)F)cc3)CN(C(=O)N3CCS(=O)CC3)C2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13047",
"routeId": "sa_91f6a04d64e1ac6249b438e5",
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"parentId": null,
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},
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