Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21
InChiKey
DCLPVQDYSMOEBS-UHFFFAOYSA-N
Route Signature
cf61516c16e6aebf205559ce241a7fb0c80de09fcc0c7d64413547d2a84ef688
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_335f8cd7d373e0521fbbe68e",
"signature": "cf61516c16e6aebf205559ce241a7fb0c80de09fcc0c7d64413547d2a84ef688",
"contentHash": "fd2e6ca100820dde6316e5a93dcb6b69758d157ff0eebbf22517583a47d07cb0",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_7355883ec7c8fc2c5d6e5444",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00066",
"moleculeId": "sa_18238d5b063fdec593439677",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_18238d5b063fdec593439677",
"inchikey": "DCLPVQDYSMOEBS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17570",
"routeId": "sa_335f8cd7d373e0521fbbe68e",
"moleculeId": "sa_18238d5b063fdec593439677",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "DCLPVQDYSMOEBS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21"
},
"smiles": "CC(C)(C)OC(=O)NCCOCCn1cnc2c(N)nc3ccccc3c21",
"reactionStepId": "sa_420ea0d20cd1804c2347fc30",
"template": null,
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"molecule": {
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"smiles": "N"
},
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{
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},
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"reactionStepId": "sa_2325b48a36067607aab5054f",
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"smiles": "O=C(OO)c1cccc(Cl)c1"
},
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},
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