Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)CCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
XQODARURIDBDKQ-UHFFFAOYSA-N
Route Content Hash
16d433c8388dee06e51cda99229695092d8084cd6d2e1c94131c5ecd488da112
Route Signature
36f5ade6d63da6b0f36788b1a9077c4b3fbbc06fc3e7f0b7fc4b4b42212867ed
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"id": "cmisbzt0300pnxvdd4s1qupf0",
"signature": "36f5ade6d63da6b0f36788b1a9077c4b3fbbc06fc3e7f0b7fc4b4b42212867ed",
"contentHash": "16d433c8388dee06e51cda99229695092d8084cd6d2e1c94131c5ecd488da112",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt0200pmxvdd69ybdeav",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-060/190",
"moleculeId": "rjf1tjm1psm6j0u6mzbefegt",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "XQODARURIDBDKQ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)CCN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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{
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}
]
}
}