Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F
InChiKey
JGYBLRCAFOYSSV-UHFFFAOYSA-N
Route Signature
460169aead03e9e7541ee4fa831e823c0d4bd59662c457801a94ffd7a6263f70
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_69653127b15dfd633c95d079",
"signature": "460169aead03e9e7541ee4fa831e823c0d4bd59662c457801a94ffd7a6263f70",
"contentHash": "7b22806ea19ef1f7392757b022872bdbfb7f429b4d6f8609cb9cf57721578be8",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_86e27327e183ef3efd6a5528",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00021",
"moleculeId": "sa_e092dca8eea10233e44db8f5",
"smiles": "CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e092dca8eea10233e44db8f5",
"inchikey": "JGYBLRCAFOYSSV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12124",
"routeId": "sa_69653127b15dfd633c95d079",
"moleculeId": "sa_e092dca8eea10233e44db8f5",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "JGYBLRCAFOYSSV-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F"
},
"smiles": "CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C#N)C3CC4CC(C3)CC2C4)cc1F",
"reactionStepId": "sa_ecc7877e928c357fdbc82d6d",
"template": null,
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"isLeaf": true,
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"smiles": "CS(N)(=O)=O"
},
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{
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},
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"reactionStep": {
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},
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{
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