Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1
InChiKey
LCNRJQYCIQZTIL-ZDUSSCGKSA-N
Route Signature
98ba0cb815069d8a5b300d644de9e6e03caca303f1d8cad5243dc3bd0fd45a44
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_78f1b89d4d3b354dc49117ca",
"signature": "98ba0cb815069d8a5b300d644de9e6e03caca303f1d8cad5243dc3bd0fd45a44",
"contentHash": "18a22d06856666e342ffddb1e85106634f7b0ee5c012beb85644723a71cf34d6",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_2ea034674f19f8c26d6c6803",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00333",
"moleculeId": "sa_502a31d0d833ad4b40263125",
"smiles": "CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_502a31d0d833ad4b40263125",
"inchikey": "LCNRJQYCIQZTIL-ZDUSSCGKSA-N",
"smiles": "CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17884",
"routeId": "sa_78f1b89d4d3b354dc49117ca",
"moleculeId": "sa_502a31d0d833ad4b40263125",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "LCNRJQYCIQZTIL-ZDUSSCGKSA-N",
"smiles": "CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"smiles": "CNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1",
"reactionStepId": "sa_b0b1f9e5ba6b1b3faa2819fd",
"template": null,
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"reactionStep": {
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"reactionHash": "eb9ad43d2a62878c79186cc385ea74fa372116bf29bf2b9e3766605cb7f5f63c"
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},
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"template": null,
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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{
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},
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