Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O
InChiKey
PAYFBLSGLXEGBD-UHFFFAOYSA-N
Route Signature
a5dd2cf8e19b75bb331d60c926208e747415500f468401f70c199222fe10f71c
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_58f900e62bcdd8eb228e79da",
"signature": "a5dd2cf8e19b75bb331d60c926208e747415500f468401f70c199222fe10f71c",
"contentHash": "e5fd1add468b2e0699feecef03a7e70db34d6208ab6d5747bd0128f150d1295f",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_59dd69863eb1472ec20d719f",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00106",
"moleculeId": "sa_c2982c5a27ab6bc5732de776",
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c2982c5a27ab6bc5732de776",
"inchikey": "PAYFBLSGLXEGBD-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17674",
"routeId": "sa_58f900e62bcdd8eb228e79da",
"moleculeId": "sa_c2982c5a27ab6bc5732de776",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "PAYFBLSGLXEGBD-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O"
},
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O",
"reactionStepId": "sa_201f366396d2b917da09c6c8",
"template": null,
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},
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"template": null,
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},
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{
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},
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{
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