Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(C)C)C(C)C)ccc1OC
InChiKey
JIUKABDJISJVBB-SFTDATJTSA-N
Route Signature
e31d71458a3cd2479c11b60dd3ad33a37eb8527fda76739e83d38072198d032c
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_4c8d32865af975c432d61365",
"signature": "e31d71458a3cd2479c11b60dd3ad33a37eb8527fda76739e83d38072198d032c",
"contentHash": "bc68b1a60d035cd914e5d479b23d2a043e82585d1134f3dd849919cbced20092",
"length": 8,
"isConvergent": true
},
"target": {
"id": "sa_e19d0dcea82d63471aad76ac",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-04729",
"moleculeId": "sa_081e4871b91e870fca978bb9",
"smiles": "COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(C)C)C(C)C)ccc1OC",
"routeLength": 8,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_081e4871b91e870fca978bb9",
"inchikey": "JIUKABDJISJVBB-SFTDATJTSA-N",
"smiles": "COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(C)C)C(C)C)ccc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18041",
"routeId": "sa_4c8d32865af975c432d61365",
"moleculeId": "sa_081e4871b91e870fca978bb9",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "JIUKABDJISJVBB-SFTDATJTSA-N",
"smiles": "COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(C)C)C(C)C)ccc1OC"
},
"smiles": "COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CNC(C)C)C(C)C)ccc1OC",
"reactionStepId": "sa_f8772a67c34b3ae13d253203",
"template": null,
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"smiles": "CC(C)N"
},
"smiles": "CC(C)N",
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{
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