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(OCCC(C)(C)C(=O)O)c1
InChiKey
OFZCBYXQFFZHMV-AMAPPZPBSA-N
Route Content Hash
54d7c3ab3800e8ae7707706abc8045a255ec028c08611f6d9a8c2d4f8cf7ea31
Route Signature
f9c6b59eb38d430ba74b1edcf066dba1945a1105e945a3a3e62c60bafb53ae88
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": "f9c6b59eb38d430ba74b1edcf066dba1945a1105e945a3a3e62c60bafb53ae88",
"contentHash": "54d7c3ab3800e8ae7707706abc8045a255ec028c08611f6d9a8c2d4f8cf7ea31",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzt5w01dwxvdd1qlny3yq",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-119/190",
"moleculeId": "r4ut0n2a5x8lleyj6iz6nr39",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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}