Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChiKey
XPCVBSXEIPNCHF-OXQOHEQNSA-N
Route Content Hash
b7d1117276702c4621f9b272460a11aaacdbb7d66b5a5ca0c896cc33d88b4f23
Route Signature
159ff3baa58fbd4cadaf7af86e6222a8d60b09f3b0930a470a22e405eee862b2
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
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"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt5o01cqxvddlfukkcot",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-116/190",
"moleculeId": "e3o45tgc6bda3mn6mso9lte3",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
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"smiles": "CC(C)(C)OC(=O)[C@@]12C=CC[C@@H]1CN(C(=O)OCc1ccccc1)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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