Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O
InChiKey
SOFVGKKTFUGTOL-KNCCTNLNSA-N
Route Content Hash
df0f391bd1d76a0b48e4d97e7609c8db83c4ac406d1112a5c4ba72fc9afb418d
Route Signature
8780cc06ffcf6ea3734d73cc21e145f3b64122b87db2d50e98f32a76e37bdc97
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7201jexvdd5m0qm4pu",
"signature": "8780cc06ffcf6ea3734d73cc21e145f3b64122b87db2d50e98f32a76e37bdc97",
"contentHash": "df0f391bd1d76a0b48e4d97e7609c8db83c4ac406d1112a5c4ba72fc9afb418d",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt7201jdxvddnnh2xbn5",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-131/190",
"moleculeId": "dyj6681p1k8mq7rpgj86jzxe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "dyj6681p1k8mq7rpgj86jzxe",
"inchikey": "SOFVGKKTFUGTOL-KNCCTNLNSA-N",
"smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt7301jfxvdd5gd1bkgt",
"routeId": "cmisbzt7201jexvdd5m0qm4pu",
"moleculeId": "dyj6681p1k8mq7rpgj86jzxe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "NS(=O)(=O)OC[C@H]1C[C@@H](c2cnn3c(N[C@H]4CCc5ccccc54)ncnc23)C[C@@H]1O"
},
"children": [
{
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"smiles": "NS(=O)(=O)Cl"
},
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},
{
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},
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{
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},
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{
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},
"children": [
{
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"smiles": "Brc1cnn2c(N[C@H]3CCc4ccccc43)ncnc12"
},
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{
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"smiles": "O=c1nc[nH]c2c(Br)cnn12"
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}
]
},
{
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"molecule": {
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"smiles": "O[C@@H]1CC=C[C@H]1COCc1ccccc1"
},
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}
]
}
]
}
]
}
]
}
}