Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(F)c3)ccc1CCC21CC1
InChiKey
OMBWPONBVQEDHK-UHFFFAOYSA-N
Route Content Hash
dc77627637a6b850c989a35680b185cc1e6da611e2e0d301dea4de9f438f750b
Route Signature
d6d0074f8614b10d7bce986c7de15b7298cf90005d4014c2163639a27524e327
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
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"contentHash": "dc77627637a6b850c989a35680b185cc1e6da611e2e0d301dea4de9f438f750b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt6u01irxvddnzvq94jl",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-129/190",
"moleculeId": "octctsja0bl9a9yfow0xwit9",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
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"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(F)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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}
}