Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)[C@@H]1C[C@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChiKey
QDNROJXIPJKYJU-NUXSUVNGSA-N
Route Content Hash
ffc33e6e032ed63396f8300db2399679de00a72045419176bdb86855e178d36e
Route Signature
62807c1545bca5f65912d0a3ea610fc2dd410b3a25810a8e998954ec0f9e6b3a
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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"signature": "62807c1545bca5f65912d0a3ea610fc2dd410b3a25810a8e998954ec0f9e6b3a",
"contentHash": "ffc33e6e032ed63396f8300db2399679de00a72045419176bdb86855e178d36e",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzt9001t7xvdd9gsk84p5",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-153/190",
"moleculeId": "sxfvrmeet65fj37dzg3wtzwk",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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}