Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3
InChiKey
NAPIZKKETIUZJA-UHFFFAOYSA-N
Route Signature
a255d57d7d2538c257df42390cc9c8581c4a6175d84b6028f4854dcc2fe5abb7
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6fce432aa6acf90bd7a25648",
"signature": "a255d57d7d2538c257df42390cc9c8581c4a6175d84b6028f4854dcc2fe5abb7",
"contentHash": "cb159ff006a22e8a56a746d93d42d54533c02ebbc9ccbae628c4ad21cf7f6ef3",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_bab47d3bb8b72975e7543c81",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00103",
"moleculeId": "sa_dbb8b6c0ddd6e02b460955a9",
"smiles": "CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dbb8b6c0ddd6e02b460955a9",
"inchikey": "NAPIZKKETIUZJA-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17055",
"routeId": "sa_6fce432aa6acf90bd7a25648",
"moleculeId": "sa_dbb8b6c0ddd6e02b460955a9",
"parentId": null,
"isLeaf": false,
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"inchikey": "NAPIZKKETIUZJA-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3"
},
"smiles": "CC(C)C(=O)N1CCCc2cc3c(c(Cl)c21)CCN(C(=O)OC(C)(C)C)CC3",
"reactionStepId": "sa_63a3e477278024bc53332271",
"template": null,
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