Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1[nH]c(C(=O)N[C@H]2CCN(c3cccc(C(=O)OC(C)(C)C)c3)C[C@H]2OC)nc1C(F)(F)F
InChiKey
XFMSALJIISGRBZ-ZWKOTPCHSA-N
Route Content Hash
df6eb8119e904cb0d63cbc5b9d3cb286cdc227768beaa4ce619d1319d7f36c64
Route Signature
8a7e1b0df64d385a7d2e352850a36fb434f8f19c9b301b5c848879355da0b6af
Synthesis route with 7 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": "8a7e1b0df64d385a7d2e352850a36fb434f8f19c9b301b5c848879355da0b6af",
"contentHash": "df6eb8119e904cb0d63cbc5b9d3cb286cdc227768beaa4ce619d1319d7f36c64",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzt9y01y1xvddsyh8cyki",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-162/190",
"moleculeId": "zq6xlvueweo5qqfcixjpqyza",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "XFMSALJIISGRBZ-ZWKOTPCHSA-N",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}
]
}
}