Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1
InChiKey
AGGPXDBZCFBMHS-UHFFFAOYSA-N
Route Signature
676cb359bbbdf5b3f7031a0aa764de80776940cdda24209074f4b12e54caa581
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f66a7ed5f5cb7d799a951f5e",
"signature": "676cb359bbbdf5b3f7031a0aa764de80776940cdda24209074f4b12e54caa581",
"contentHash": "13d4a6f30894a66933fe3eb6cea97d53051ede3e80c3c6202a5d7f1cea7b0d7a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_e072fd5e5a6c16daa0aa2568",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00138",
"moleculeId": "sa_dc575aec5668609067d12639",
"smiles": "FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dc575aec5668609067d12639",
"inchikey": "AGGPXDBZCFBMHS-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17780",
"routeId": "sa_f66a7ed5f5cb7d799a951f5e",
"moleculeId": "sa_dc575aec5668609067d12639",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "AGGPXDBZCFBMHS-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1"
},
"smiles": "FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1",
"reactionStepId": "sa_4cff6d376394818d9555d13f",
"template": null,
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},
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"smiles": "COc1ccc(Br)cc1CC1CN(C(=O)C(F)(F)F)C1",
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{
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