Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
InChiKey
YYXRGQMMWYCFKY-OAQYLSRUSA-N
Route Signature
a070fa0923824b4d3036548b6e98efddab814db752c06be1de754c55b28ffb93
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_80adc924f1701e78747898b2",
"signature": "a070fa0923824b4d3036548b6e98efddab814db752c06be1de754c55b28ffb93",
"contentHash": "0a0ca5bcf7c4b8741bb1b2cb9a38f1e63a170c21826c90646c4f2f28cae8c180",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_b8aa3baf9268e5d05355844f",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00009",
"moleculeId": "sa_91469c1c566f22da32a0331a",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_91469c1c566f22da32a0331a",
"inchikey": "YYXRGQMMWYCFKY-OAQYLSRUSA-N",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16882",
"routeId": "sa_80adc924f1701e78747898b2",
"moleculeId": "sa_91469c1c566f22da32a0331a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_91469c1c566f22da32a0331a",
"inchikey": "YYXRGQMMWYCFKY-OAQYLSRUSA-N",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1"
},
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1",
"reactionStepId": "sa_5bfc2eef7ff0933682317e65",
"template": null,
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"reactionStep": {
"id": "sa_5bfc2eef7ff0933682317e65",
"reactionHash": "6c427966e9904adb2971efb089f67daaae1af78c8dca7a95c79ea4414ea19d62"
},
"children": [
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},
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},
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"reactionStepId": "sa_a88cb3c561b3c457feeb0cd1",
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