Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC
InChiKey
SPPCRMFPGSSTAD-PZJWPPBQSA-N
Route Content Hash
b71366b23b973aa4dddef074fac01389c6f1c708cb5089ba0242cd9848cd3375
Route Signature
2df2c764be03f34a05e896f65036f3b43ba55331e8ca3410ae347104d3b5570e
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "2df2c764be03f34a05e896f65036f3b43ba55331e8ca3410ae347104d3b5570e",
"contentHash": "b71366b23b973aa4dddef074fac01389c6f1c708cb5089ba0242cd9848cd3375",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzsz900lqxvdda1nbkd0z",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-051/190",
"moleculeId": "ksiewojgwkqostkobxpxyc7a",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "SPPCRMFPGSSTAD-PZJWPPBQSA-N",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
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{
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{
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{
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{
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}
]
}
]
}
}