Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC
InChiKey
MUPZQVRNQJQFAE-OUAUKWLOSA-N
Route Content Hash
878e7ff54ae0ba6302ad75047e159ac9ba72c7458b8429c22ce2451fe7499388
Route Signature
af62f44861ef67decca9ade95ba509902f8b1a5e4c71cdb36e0be3d168be448e
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": "cmisbzsss000ixvdd33z1unt4",
"signature": "af62f44861ef67decca9ade95ba509902f8b1a5e4c71cdb36e0be3d168be448e",
"contentHash": "878e7ff54ae0ba6302ad75047e159ac9ba72c7458b8429c22ce2451fe7499388",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzssq000hxvddrp231ipm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-002/190",
"moleculeId": "dw8liqgv7g6le8tsx0gf3ga9",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "dw8liqgv7g6le8tsx0gf3ga9",
"inchikey": "MUPZQVRNQJQFAE-OUAUKWLOSA-N",
"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzsss000ixvdd33z1unt4",
"moleculeId": "dw8liqgv7g6le8tsx0gf3ga9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
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"smiles": "CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](F)C(=O)OC"
},
"children": [
{
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},
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},
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{
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"smiles": "CC(C)(C)OC(=O)[C@@H]1CCCN1"
},
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},
{
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},
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},
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{
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},
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{
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{
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"smiles": "CC=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC"
},
"children": [
{
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"molecule": {
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"smiles": "COC(=O)CC(O)C(=O)OC"
},
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},
{
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"molecule": {
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"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
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}
]
}
]
}
]
},
{
"id": "cmisbzssw000sxvdd3lxvkmf7",
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"smiles": "Cc1ccccc1"
},
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}
]
}
]
}
]
},
{
"id": "cmisbzssu000mxvdd4ogwjvpb",
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"molecule": {
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"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
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}
]
}
]
}
}