Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCCC1(CNC(=O)C2CCCNC2)c2ccccc2Oc2ccccc21
InChiKey
DRGBEZGEYKBZRH-UHFFFAOYSA-N
Route Content Hash
aeacd25bc1fa293aaf1f7d326cc7ea5ebe07163465da6ca2ae8d94851b694153
Route Signature
29e90bd58e0af3e461fe98ca9473015881dfb8ffc70d50f3be24671ec5dc88c8
Synthesis route with 11 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
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"contentHash": "aeacd25bc1fa293aaf1f7d326cc7ea5ebe07163465da6ca2ae8d94851b694153",
"length": 11,
"isConvergent": true
},
"target": {
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"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-173/190",
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"routeLength": 11,
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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