Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
NYANBWPIMAKEHY-UHFFFAOYSA-N
Route Content Hash
1b8b6aa67b4a2c82261dfcd4362db048e1e7aab08678ba0b1aa7828326e3905e
Route Signature
7056e25629baf1558d1b250d9ea9b352771bcdef5c9e886f822c2297df6dea8f
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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"contentHash": "1b8b6aa67b4a2c82261dfcd4362db048e1e7aab08678ba0b1aa7828326e3905e",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt8x01soxvddfqj4plk7",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-152/190",
"moleculeId": "lc4hovn4nezjmu4c1iy3crzx",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
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"smiles": "OCCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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}
}