Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12
InChiKey
OFCYCVMJJLUXPZ-UHFFFAOYSA-N
Route Content Hash
a2c2e0cf8e5a60a93a486d3e9358206b955c60a55cbb4515c4773e61cf4a237f
Route Signature
6188ec503404e27f864a72cce6ffecbb1f151e3948b875ad6fab7854d43251ce
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": "6188ec503404e27f864a72cce6ffecbb1f151e3948b875ad6fab7854d43251ce",
"contentHash": "a2c2e0cf8e5a60a93a486d3e9358206b955c60a55cbb4515c4773e61cf4a237f",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt7g01lexvdd6iyd8cec",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-136/190",
"moleculeId": "xo3bpcnodaeam5ve9q4b3419",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "OFCYCVMJJLUXPZ-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)n(-c3ccccc3)c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
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}
]
}
]
}
]
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{
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]
}
}