Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1
InChiKey
MACSRRVZIZAYMY-UHFFFAOYSA-N
Route Signature
a1c656e6d898caf5dfd509cd2de4a58b455e1b1d71eb3934afa516f52763a4ff
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_756508b4c24ba65aecffe293",
"signature": "a1c656e6d898caf5dfd509cd2de4a58b455e1b1d71eb3934afa516f52763a4ff",
"contentHash": "f9e57738e3953b478ca50ee160b103c7780d7a10515ab77db4dd348e0a37d277",
"length": 8,
"isConvergent": true
},
"target": {
"id": "sa_f8a6b83cc3676ea291c3ac6d",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00065",
"moleculeId": "sa_f588ef84e5fc6ce9c6b69faf",
"smiles": "CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1",
"routeLength": 8,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_f588ef84e5fc6ce9c6b69faf",
"inchikey": "MACSRRVZIZAYMY-UHFFFAOYSA-N",
"smiles": "CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17551",
"routeId": "sa_756508b4c24ba65aecffe293",
"moleculeId": "sa_f588ef84e5fc6ce9c6b69faf",
"parentId": null,
"isLeaf": false,
"molecule": {
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"smiles": "CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1"
},
"smiles": "CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1",
"reactionStepId": "sa_1272eed9b30817104d0ab104",
"template": null,
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