Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1
InChiKey
FKXQVIIAPAQJED-UHFFFAOYSA-N
Route Signature
677c85082e909e9dd0bfad526d9795dbe51aa1a79ce9865670a41eef0c2568dd
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_34a61970fb4e6d2944bd68c6",
"signature": "677c85082e909e9dd0bfad526d9795dbe51aa1a79ce9865670a41eef0c2568dd",
"contentHash": "956a45417cf5baca904100ee3c0ce50a537c878fd093690a8be1e4041d248c08",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_82bbe5f3af645fe2f2ffa7a4",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-03452",
"moleculeId": "sa_ed61e79c730f7452256d48da",
"smiles": "NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ed61e79c730f7452256d48da",
"inchikey": "FKXQVIIAPAQJED-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17999",
"routeId": "sa_34a61970fb4e6d2944bd68c6",
"moleculeId": "sa_ed61e79c730f7452256d48da",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "FKXQVIIAPAQJED-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1"
},
"smiles": "NC(=O)c1cc(-c2nn(C3CCOCC3)c3cc[nH]c(=O)c23)cs1",
"reactionStepId": "sa_7822b01762d554db8014aa30",
"template": null,
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},
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