Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)(C)CC(CCCCO)CCCc1cccnc1
InChiKey
KFYCGNIRGRTNNO-UHFFFAOYSA-N
Route Signature
587ea474e349deefe80eb141550c36096b48dc76aaaf366fee49d3785af298da
Synthesis route with 12 steps
Route tree structure (JSON format)
{
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"id": "cmisbzt3u0151xvdd2dxlkchc",
"signature": "587ea474e349deefe80eb141550c36096b48dc76aaaf366fee49d3785af298da",
"length": 12,
"isConvergent": false
},
"target": {
"id": "cmisbzt3u0150xvddbfneumw2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-097/190",
"moleculeId": "c2s8bn9gcq1jh8bavd2831k8",
"routeLength": 12,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "KFYCGNIRGRTNNO-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)(C)CC(CCCCO)CCCc1cccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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},
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}
}