Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CO)N1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
KYQHZWOECHMXAX-UHFFFAOYSA-N
Route Content Hash
1c3cb115a34613d5387b0dca4fabdfaba52ba46c3791fad9c91ae4932a714a98
Route Signature
6712fd97fc5ef835e84c01aed9186fdcfedc5e3a7ed2e0d8a34c8b1cb871532a
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "6712fd97fc5ef835e84c01aed9186fdcfedc5e3a7ed2e0d8a34c8b1cb871532a",
"contentHash": "1c3cb115a34613d5387b0dca4fabdfaba52ba46c3791fad9c91ae4932a714a98",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbztc3027yxvdd1sevylcz",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-188/190",
"moleculeId": "rod1tzwzxnrraf8gsxmxx5dc",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "KYQHZWOECHMXAX-UHFFFAOYSA-N",
"smiles": "O=C(CO)N1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}