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(OC[C@@H]2C[C@H]2C(=O)O)c1
InChiKey
HNEXAHUFCCTHHA-NUINCWHASA-N
Route Content Hash
9837ad1210d823c7739a96a08651ffdc0fe02d5043343d57bdb2f7efb7f299d8
Route Signature
2983e5be6b803d2275345ee4d1332011ee2cde775f6438331f3c6af1e2a46fce
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": "2983e5be6b803d2275345ee4d1332011ee2cde775f6438331f3c6af1e2a46fce",
"contentHash": "9837ad1210d823c7739a96a08651ffdc0fe02d5043343d57bdb2f7efb7f299d8",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzt9t01xaxvddl2kwyrwt",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-161/190",
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"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
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}