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]2CO)c1
InChiKey
YMQIPHKITSFKEX-DSWJOSTNSA-N
Route Content Hash
c83ff3813df410b057bb3fe2edf2661c9e31724ef9951277442bc0173f6f7204
Route Signature
593018febd3b8da343fbd1a0d251c10085cb0e5d48350eea3bfda35d9208cb01
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": "593018febd3b8da343fbd1a0d251c10085cb0e5d48350eea3bfda35d9208cb01",
"contentHash": "c83ff3813df410b057bb3fe2edf2661c9e31724ef9951277442bc0173f6f7204",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzt7q01muxvddnjllcesj",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-140/190",
"moleculeId": "vd6k70kv41ku3ao3byedan78",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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}
}