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)OCC(=O)N(C)C)c1
InChiKey
YBYPPUODNRYXNR-YJTKASBWSA-N
Route Content Hash
0b1df005887cb07c7b7cf5dc8bf1b5bc5795ed04edb52f8693604bc208484cae
Route Signature
f6f0d0d22dc39e46be0090c620fa5e5a8e8fce2194931d888f1e88b55af23e2b
Synthesis route with 12 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
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"contentHash": "0b1df005887cb07c7b7cf5dc8bf1b5bc5795ed04edb52f8693604bc208484cae",
"length": 12,
"isConvergent": true
},
"target": {
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"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-064/190",
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