Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F
InChiKey
YNIAAQHUSABKJA-XCRHUMRWSA-N
Route Content Hash
19e7ceec40d9f9b3a1ce28f3ef8040bf49b503e67def6f52cd410e77b9f7b3f1
Route Signature
640384d7e45021f205a8909adf015bf23f8e5f8076feaf9421d57db19900d22a
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"contentHash": "19e7ceec40d9f9b3a1ce28f3ef8040bf49b503e67def6f52cd410e77b9f7b3f1",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt30011xxvdd9v908ptd",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-090/190",
"moleculeId": "xwb7qzg1e2lvkpkfgepumoev",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
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"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}