Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1
InChiKey
IDECGFYHPDNICJ-UHFFFAOYSA-N
Route Content Hash
8b26a700adcfbdd56691b1eb78a7f89e101e0f4f8d8a9b905d6d98bb54e9928e
Route Signature
61be309e788159751bc86b5cf2d323cbf9fc8492c5f473e7e3cb9f19f1ff0eb3
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5j01bxxvdddtp2z40t",
"signature": "61be309e788159751bc86b5cf2d323cbf9fc8492c5f473e7e3cb9f19f1ff0eb3",
"contentHash": "8b26a700adcfbdd56691b1eb78a7f89e101e0f4f8d8a9b905d6d98bb54e9928e",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt5j01bwxvddy4a5xpu2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-114/190",
"moleculeId": "wg65surx0hgl6a5pct68qiom",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "IDECGFYHPDNICJ-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "wg65surx0hgl6a5pct68qiom",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "IDECGFYHPDNICJ-UHFFFAOYSA-N",
"smiles": "OC1CCCc2sc(-c3ccncc3)cc2C1c1ccc(Cl)cc1"
},
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"smiles": "CC(C)(C)O"
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{
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"smiles": "OC1(c2ccc(Cl)cc2)CCCCc2sc(-c3ccncc3)cc21"
},
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{
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"molecule": {
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{
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{
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"smiles": "BrBr"
},
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{
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},
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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": "[Cl-]"
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]
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{
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"smiles": "O"
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}
]
}
}