Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C
InChiKey
JCMDEFRZBZFTSQ-UHFFFAOYSA-N
Route Signature
0d9916305a3d2f8ffb7877352e0e625886a283091f96844d332ef9a558bfe18e
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8f2a89bc231dba79c7ac95ca",
"signature": "0d9916305a3d2f8ffb7877352e0e625886a283091f96844d332ef9a558bfe18e",
"contentHash": "a26cffaeeb7d9ce99ea92df96b8b67ad12baafa9da7c95d3b1baad53a949c957",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_bab04ae7c91a9380b301c0e7",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00063",
"moleculeId": "sa_58d64e2071de615b047612b1",
"smiles": "CCOC(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_58d64e2071de615b047612b1",
"inchikey": "JCMDEFRZBZFTSQ-UHFFFAOYSA-N",
"smiles": "CCOC(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17536",
"routeId": "sa_8f2a89bc231dba79c7ac95ca",
"moleculeId": "sa_58d64e2071de615b047612b1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_58d64e2071de615b047612b1",
"inchikey": "JCMDEFRZBZFTSQ-UHFFFAOYSA-N",
"smiles": "CCOC(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C"
},
"smiles": "CCOC(CC)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(OC)nc1C",
"reactionStepId": "sa_a16898bf3782c07e07e8999a",
"template": null,
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"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "17536",
"isLeaf": true,
"molecule": {
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"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
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{
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"routeId": "sa_8f2a89bc231dba79c7ac95ca",
"moleculeId": "sa_6866316406c527daa180ca58",
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"isLeaf": false,
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"inchikey": "QKUPZNZMKFTVLJ-UHFFFAOYSA-N",
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"template": null,
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"smiles": "COc1ccc(N2CCCn3c2nc2c(Cl)ccc(CO)c23)c(C)n1",
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