Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1
InChiKey
KYCNGOBWEGQXGT-MRXNPFEDSA-N
Route Content Hash
7603e6233a921167b04143860dc148c2de651394f5c3e8a6bc49032e3b446955
Route Signature
a9d11ada1cb7bd698de8f710e4f55cd113271ce42e1234f9a1abdf232bd99b2d
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "a9d11ada1cb7bd698de8f710e4f55cd113271ce42e1234f9a1abdf232bd99b2d",
"contentHash": "7603e6233a921167b04143860dc148c2de651394f5c3e8a6bc49032e3b446955",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt0l00r6xvdd98ktd0ju",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-063/190",
"moleculeId": "y4kigocivq4g1u6nl2krxfgl",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "KYCNGOBWEGQXGT-MRXNPFEDSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](C)CN(CCO)C2=O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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"template": null,
"metadata": "{}",
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},
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{
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{
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{
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]
}
]
}
]
}
}