Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OS(=O)(=O)C(F)(F)F)c1
InChiKey
SNSPJEMVVONZLF-NOCHOARKSA-N
Route Content Hash
25be32a6a35c0e89639a9fb5d62b2d5c8d875b622c113f9c56ed1bde0bfb8227
Route Signature
5dad6697295b8710e19a85d644981155166ef0aeb03d54afa33d106513853fa1
Synthesis route with 10 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "5dad6697295b8710e19a85d644981155166ef0aeb03d54afa33d106513853fa1",
"contentHash": "25be32a6a35c0e89639a9fb5d62b2d5c8d875b622c113f9c56ed1bde0bfb8227",
"length": 10,
"isConvergent": true
},
"target": {
"id": "cmisbzt9g01vgxvdd8pe2655z",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-158/190",
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"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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