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(OCC2(CC(=O)OC)CC2)c1
InChiKey
SYBXWJGSAOOSNZ-RGULYWFUSA-N
Route Content Hash
94b6982959aad013d5efcebb3f5d12cdcbbd6df4ae3768505481ab47091416bd
Route Signature
44f9b37c27c118bd5200f6862755dc75f271f91374c1717143397fea6b6d6aaf
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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"id": "cmisbztay022txvddb4ezhert",
"signature": "44f9b37c27c118bd5200f6862755dc75f271f91374c1717143397fea6b6d6aaf",
"contentHash": "94b6982959aad013d5efcebb3f5d12cdcbbd6df4ae3768505481ab47091416bd",
"length": 10,
"isConvergent": true
},
"target": {
"id": "cmisbztay022sxvddem822itp",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-175/190",
"moleculeId": "kuzw5d16dk5hfagojcw46vvp",
"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "SYBXWJGSAOOSNZ-RGULYWFUSA-N",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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},
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}
}