Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl
InChiKey
VCJHRARXBPOCHF-UHFFFAOYSA-N
Route Signature
c63f8e706d91b71749228f1a513f716d2b2ca9ae479b7ee17ac4857d3bfe438e
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e7918960cec32eda7db8a53c",
"signature": "c63f8e706d91b71749228f1a513f716d2b2ca9ae479b7ee17ac4857d3bfe438e",
"contentHash": "66ae3904b24d943cdf8b2132e2abcaa0b942b7649953c686fb62e7342bc20072",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_514cb81c614cbc5389fb34a3",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00091",
"moleculeId": "sa_500f2a605c4794d01138e35f",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_500f2a605c4794d01138e35f",
"inchikey": "VCJHRARXBPOCHF-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17641",
"routeId": "sa_e7918960cec32eda7db8a53c",
"moleculeId": "sa_500f2a605c4794d01138e35f",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "VCJHRARXBPOCHF-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl"
},
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl",
"reactionStepId": "sa_148fc3e67f00f051580946ff",
"template": null,
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},
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"reactionStepId": "sa_35960bf9aee4ab8ffce79386",
"template": null,
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},
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"smiles": "Nc1ccc(Cl)cc1Cl"
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{
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},
"smiles": "CCOC(=O)Cn1c(Cl)nc2c(Cl)ccc(C(CC)CC)c21",
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