Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC#N)c1
InChiKey
WWHVNGPRUVSJIH-AMAPPZPBSA-N
Route Content Hash
cd0403a5d3f7383596dbd5f50a6e877dd5d85140761cc60ffd112df4f3803186
Route Signature
5acc06423a875be449b167040743e2fef5b6aac11e673c60400e3c75ed72e3b7
Synthesis route with 10 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": "5acc06423a875be449b167040743e2fef5b6aac11e673c60400e3c75ed72e3b7",
"contentHash": "cd0403a5d3f7383596dbd5f50a6e877dd5d85140761cc60ffd112df4f3803186",
"length": 10,
"isConvergent": true
},
"target": {
"id": "cmisbzt8l01r8xvddps8blqqf",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-150/190",
"moleculeId": "yyghihznssz6kmyn56q8izat",
"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "WWHVNGPRUVSJIH-AMAPPZPBSA-N",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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