Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2
InChiKey
OGJYNZYWHJMRKL-UHFFFAOYSA-N
Route Content Hash
4eb3c2954b2569d60eb4267cf6b5c05ca1dd616305a3c602a1e85b54fe928d5f
Route Signature
c6e15f43c6160c3eaca7c971e11dffa2e5e5ac27742460e684defc869a3311a6
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "c6e15f43c6160c3eaca7c971e11dffa2e5e5ac27742460e684defc869a3311a6",
"contentHash": "4eb3c2954b2569d60eb4267cf6b5c05ca1dd616305a3c602a1e85b54fe928d5f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzswl00btxvddz6pqt4xn",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-029/190",
"moleculeId": "tnrsy3xpc1m1wrpbdf2lhcs6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "OGJYNZYWHJMRKL-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Cn1ncnc1-c1cc2n(n1)-c1cc(C3CCNCC3)ccc1OCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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},
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}
}