Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1
InChiKey
ZGWGRTBIQDNMHK-YPMHNXCESA-N
Route Content Hash
53e207284f04bd401d72ed73567d07ec9ef4700f9e102cbefefd4da5e7197141
Route Signature
5dea8eba6136b3d02afe86ee9e3a36204b1324fff553f752269f6575e5056b12
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "5dea8eba6136b3d02afe86ee9e3a36204b1324fff553f752269f6575e5056b12",
"contentHash": "53e207284f04bd401d72ed73567d07ec9ef4700f9e102cbefefd4da5e7197141",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisbzt1j00v5xvddfka5wseh",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-073/190",
"moleculeId": "r698066wy2ldobksutad6a0a",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "ZGWGRTBIQDNMHK-YPMHNXCESA-N",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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"template": null,
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},
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{
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{
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}
]
}
}