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 Signature
29e90bd58e0af3e461fe98ca9473015881dfb8ffc70d50f3be24671ec5dc88c8
Synthesis route with 11 steps (convergent)
Route tree structure (JSON format)
{
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"signature": "29e90bd58e0af3e461fe98ca9473015881dfb8ffc70d50f3be24671ec5dc88c8",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbztar021lxvddnimd4vak",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-173/190",
"moleculeId": "kaysfr7o3179fzgwy31itg1n",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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