Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1
InChiKey
GFDYBTKFCSJSMR-UHFFFAOYSA-N
Route Signature
b1881b899c77a4a4e9f3b4acde481b18751fa2d29f953785106dada39e623b98
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_431eb7fe16756ff4d0e1a73a",
"signature": "b1881b899c77a4a4e9f3b4acde481b18751fa2d29f953785106dada39e623b98",
"contentHash": "54e34e81fd5993fad4307f942c73f78414dece091ebb9446e8f88f6d93d620cd",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_ee4161a6f2ae51c9b6ca6279",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01251",
"moleculeId": "sa_19e5aadd69f1f64791a250a7",
"smiles": "N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_19e5aadd69f1f64791a250a7",
"inchikey": "GFDYBTKFCSJSMR-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14172",
"routeId": "sa_431eb7fe16756ff4d0e1a73a",
"moleculeId": "sa_19e5aadd69f1f64791a250a7",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "GFDYBTKFCSJSMR-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1"
},
"smiles": "N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1",
"reactionStepId": "sa_a0b3507c4d89f6f9f6be7c29",
"template": null,
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},
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