Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC
InChiKey
QAORNQICEBZNNF-UHFFFAOYSA-N
Route Content Hash
c9d3e77edf2eb35dece0994194448decea203a005c8f3bdf638ab52b762e57b1
Route Signature
9ae052c80f22f2aa135c13c2b17b07dc22b4eee15b373bbbff9c1da9caaa7ba8
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04b2014k3odd51wec194",
"signature": "9ae052c80f22f2aa135c13c2b17b07dc22b4eee15b373bbbff9c1da9caaa7ba8",
"contentHash": "c9d3e77edf2eb35dece0994194448decea203a005c8f3bdf638ab52b762e57b1",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisc04b1014j3oddd2fvx0cy",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00002",
"moleculeId": "j5hplxrhkh4sywnag3p4hj4y",
"routeLength": 10,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "QAORNQICEBZNNF-UHFFFAOYSA-N",
"smiles": "CCc1cc2nncc(N3CCc4[nH]nc(C(=O)NC5CC5)c4C3)c2cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "j5hplxrhkh4sywnag3p4hj4y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
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},
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