Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1
InChiKey
GGUMFEHQZBLUHF-UHFFFAOYSA-N
Route Signature
9dfd4c79a501acb1e8907c5b4ea3124b0a608a01ead9ffe33b21d3317d6ad5c9
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_98d5a5e292a4cd0e1c2cd170",
"signature": "9dfd4c79a501acb1e8907c5b4ea3124b0a608a01ead9ffe33b21d3317d6ad5c9",
"contentHash": "f1f51b39b5c33938845b64d8c355df8a47a944253c290f439cd9f3143ee27b4a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_b6c1cf8b2ae168500bfe16e6",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00276",
"moleculeId": "sa_042203c6e4e45f5f5425b0a4",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_042203c6e4e45f5f5425b0a4",
"inchikey": "GGUMFEHQZBLUHF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17869",
"routeId": "sa_98d5a5e292a4cd0e1c2cd170",
"moleculeId": "sa_042203c6e4e45f5f5425b0a4",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "GGUMFEHQZBLUHF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1",
"reactionStepId": "sa_90ae25a64eb221429da139bc",
"template": null,
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"reactionHash": "ff8cf994e714fcc638fbceecc7c6464034dec3c88a2f6bb3b7535b3ab2b490e8"
},
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"moleculeId": "sa_4bf81d1e4f7f8041a84c53b5",
"parentId": "17869",
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},
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"reactionStepId": "sa_6cd0be9b774bea8faba6844e",
"template": null,
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"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCO)CC1"
},
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"reactionStepId": "sa_bdf15d147825bd8207b4006f",
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},
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{
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},
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