Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2
InChiKey
YHVYBKKMBCHGSX-UHFFFAOYSA-N
Route Content Hash
b049760c938901e3e53d6e6f6c4127fc93701857679abd3ce4cb2a32a743a31e
Route Signature
d715521f1fedcbb4dea5db66b6d3abd3929034bc5248d24c3f89f0c7ddb2d415
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6d01fpxvddrt3xr6kg",
"signature": "d715521f1fedcbb4dea5db66b6d3abd3929034bc5248d24c3f89f0c7ddb2d415",
"contentHash": "b049760c938901e3e53d6e6f6c4127fc93701857679abd3ce4cb2a32a743a31e",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt6d01foxvddr4il1as2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-123/190",
"moleculeId": "oaeqo83q1cld7r8h5nvdqy32",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "oaeqo83q1cld7r8h5nvdqy32",
"inchikey": "YHVYBKKMBCHGSX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "oaeqo83q1cld7r8h5nvdqy32",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2"
},
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},
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},
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{
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{
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"molecule": {
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"smiles": "[I-]"
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},
{
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"molecule": {
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"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
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},
{
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"molecule": {
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"smiles": "O"
},
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}
]
}
]
},
{
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"molecule": {
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"smiles": "ClC(Cl)(Cl)Br"
},
"children": []
}
]
}
}