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](N)CC[C@H]1c1cccc(F)c1F
InChiKey
KSODXXHVDMUJTG-XCRHUMRWSA-N
Route Content Hash
4a960421eb7bfc685d3e69b00757175da9475c17a47109f8b4a1881713920649
Route Signature
8161a44e1e649ddffe5c1f026104b086ceca6ab12c7a3d5b0f87867a6ed8da47
Synthesis route with 12 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
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"contentHash": "4a960421eb7bfc685d3e69b00757175da9475c17a47109f8b4a1881713920649",
"length": 12,
"isConvergent": false
},
"target": {
"id": "cmisbzsxe00ebxvdd9l8jf24d",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-035/190",
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"routeLength": 12,
"isConvergent": false,
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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