Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](N2C(=O)c3ccccc3C2=O)CC[C@H]1c1cccc(F)c1F
InChiKey
AFUXWWCMPUOCTH-YJGRUCBDSA-N
Route Content Hash
c089d9f89d775326e12d73e6a84eca8efe434a19cb12fd39e2f791c095fab3b7
Route Signature
90c0f4d59127e77fab96c4755f1e729cc07fb8e8a7558f6555803abae5b84905
Synthesis route with 11 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
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"length": 11,
"isConvergent": false
},
"target": {
"id": "cmisbzt8g01q8xvddrpy2e8xr",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-148/190",
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"routeLength": 11,
"isConvergent": false,
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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