Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(I)cc1
InChiKey
BWENXUCTZFSCNH-KBPBESRZSA-N
Route Content Hash
7ef320efe716d20b73930398c740f85e693e4255a1f2e9b430cc429e6774ee9b
Route Signature
4d7345e811efc771ab2eb7158a598b439b3c53825b7b0c4fc9fec0abe8562c0c
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "4d7345e811efc771ab2eb7158a598b439b3c53825b7b0c4fc9fec0abe8562c0c",
"contentHash": "7ef320efe716d20b73930398c740f85e693e4255a1f2e9b430cc429e6774ee9b",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt7501jpxvddczfpi6mu",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-132/190",
"moleculeId": "eqkgcxeflw92xnp2g3l6nmu6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "BWENXUCTZFSCNH-KBPBESRZSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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},
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{
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"smiles": "[O-][I+2]([O-])[O-]"
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}
]
}
]
}
}