Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](c1ccccc1)N1C[C@H]2CC=C[C@@]2(C(=O)OC(C)(C)C)C1
InChiKey
LLOOJZOPVKWIPZ-WRWLIDTKSA-N
Route Content Hash
b9ac8c21fab1c2032b3d0a2331a8c8dae9190113a59cba4102ecd65a8f868671
Route Signature
bfd4d541992b948090fcfb4af990126ead1cdcccd57c13343b698fb752b089c2
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt9n01wuxvddvt4nz78e",
"signature": "bfd4d541992b948090fcfb4af990126ead1cdcccd57c13343b698fb752b089c2",
"contentHash": "b9ac8c21fab1c2032b3d0a2331a8c8dae9190113a59cba4102ecd65a8f868671",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt9n01wtxvddbc5ygl5c",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-160/190",
"moleculeId": "arrm69ulfxx1p5jhxip8kriv",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "arrm69ulfxx1p5jhxip8kriv",
"inchikey": "LLOOJZOPVKWIPZ-WRWLIDTKSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@H]2CC=C[C@@]2(C(=O)OC(C)(C)C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt9n01wuxvddvt4nz78e",
"moleculeId": "arrm69ulfxx1p5jhxip8kriv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
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},
"children": [
{
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},
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},
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{
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},
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},
"children": [
{
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{
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{
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{
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"smiles": "[Li][CH2]CCC"
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}
]
}
]
}
]
}
}