Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@H]2OC)nc1C(F)(F)F
InChiKey
DOIOCNOXQAJBEN-WDEREUQCSA-N
Route Content Hash
1d8b9dbaf76f7ae9db30485006694ad72fe31155c5ad48ed9d88c034288a1003
Route Signature
14543141b2ca429c14c9dbfffb9420eb505d0e9b6996a9b0426ad1ad9e697459
Synthesis route with 6 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"id": "cmisbzt8a01p7xvddu4viamau",
"signature": "14543141b2ca429c14c9dbfffb9420eb505d0e9b6996a9b0426ad1ad9e697459",
"contentHash": "1d8b9dbaf76f7ae9db30485006694ad72fe31155c5ad48ed9d88c034288a1003",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbzt8a01p6xvddir8fpfy3",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-146/190",
"moleculeId": "xh4f1bcxc0upqjvxf8es2fnw",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "DOIOCNOXQAJBEN-WDEREUQCSA-N",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}
}