Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1
InChiKey
PKBFNKHRNBOEGL-UHFFFAOYSA-N
Route Content Hash
d88cd8331857ac5f7c1e96bb16c2911123abdb8cbef5c2f8910cb34f976d0e71
Route Signature
20b702cca93a6279108e24572b0fa4c616cf4d43675f53f4cc74a55f109ddc11
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "20b702cca93a6279108e24572b0fa4c616cf4d43675f53f4cc74a55f109ddc11",
"contentHash": "d88cd8331857ac5f7c1e96bb16c2911123abdb8cbef5c2f8910cb34f976d0e71",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt51019vxvdd4rhaar8x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-108/190",
"moleculeId": "t7f2n3t6hvdgabhou6l4yrgc",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "PKBFNKHRNBOEGL-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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{
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}
}