Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1
InChiKey
MAUWSMJVVWTKNC-UHFFFAOYSA-N
Route Content Hash
b20b837157d18c2fd34a17593170f2064b96336e51582695a0962d1304cf1bfa
Route Signature
29d56cf69d7c000a02453845f6124fae17ee2b6d5e96065d05ba813f506d8ed2
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "29d56cf69d7c000a02453845f6124fae17ee2b6d5e96065d05ba813f506d8ed2",
"contentHash": "b20b837157d18c2fd34a17593170f2064b96336e51582695a0962d1304cf1bfa",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt3e012uxvdd9w39163x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-092/190",
"moleculeId": "jv7nbm6tnlheek36cewhacea",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "MAUWSMJVVWTKNC-UHFFFAOYSA-N",
"smiles": "CC1=NC2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "jv7nbm6tnlheek36cewhacea",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
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},
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},
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]
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{
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"smiles": "N"
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]
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{
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}
]
}
}