Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C(N)=O)c3c2)c1
InChiKey
OFZNNZMMYJLRIA-WMLDXEAASA-N
Route Content Hash
4d3e02ff66426e595b16e713dede7e5cd035c3ae7ea19ed596a7f68cb11dc32f
Route Signature
7644647f10bf608c2cdb543a73cdfe271083cd77101aaf1c5f8174a6bb5ecd4f
Synthesis route with 8 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsx300czxvdduoer4mth",
"signature": "7644647f10bf608c2cdb543a73cdfe271083cd77101aaf1c5f8174a6bb5ecd4f",
"contentHash": "4d3e02ff66426e595b16e713dede7e5cd035c3ae7ea19ed596a7f68cb11dc32f",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisbzsx200cyxvddm5gq4qvq",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-032/190",
"moleculeId": "ppznfy4bo5e911sl21p7zyua",
"routeLength": 8,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ppznfy4bo5e911sl21p7zyua",
"inchikey": "OFZNNZMMYJLRIA-WMLDXEAASA-N",
"smiles": "N#Cc1cc(F)cc([C@H]2C[C@H](F)CN2c2ccn3ncc(C(N)=O)c3c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzsx300czxvdduoer4mth",
"moleculeId": "ppznfy4bo5e911sl21p7zyua",
"parentId": null,
"isLeaf": false,
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"template": null,
"metadata": "{}",
"molecule": {
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},
"children": [
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},
"children": [
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},
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{
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},
{
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},
"children": [
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},
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{
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{
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{
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}
]
}
]
}
}