Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cc(-c2ccc3c(cnn3CCN3CCOCC3)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12
InChiKey
RLRSRAWJJYYOOR-UHFFFAOYSA-N
Route Content Hash
416de5d9d8ba62c245bc53425cc2e6c47f0379b0fc91600c7676616488d7bf1d
Route Signature
8f7cc584a7dbbe7c83c3620c588555d841cc1fd087873399fffcb8e151c3bc22
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt9801uhxvdd9lid5h0z",
"signature": "8f7cc584a7dbbe7c83c3620c588555d841cc1fd087873399fffcb8e151c3bc22",
"contentHash": "416de5d9d8ba62c245bc53425cc2e6c47f0379b0fc91600c7676616488d7bf1d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzt9801ugxvdd2yzxir8o",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-156/190",
"moleculeId": "rypohbmgmvnz0gg339vexdti",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rypohbmgmvnz0gg339vexdti",
"inchikey": "RLRSRAWJJYYOOR-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2ccc3c(cnn3CCN3CCOCC3)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt9801uhxvdd9lid5h0z",
"moleculeId": "rypohbmgmvnz0gg339vexdti",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "RLRSRAWJJYYOOR-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cc(-c2ccc3c(cnn3CCN3CCOCC3)c2)nc2c1[nH]c1cc(N3CCOCC3)ccc12"
},
"children": [
{
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"smiles": "Brc1ccc2c(cnn2CCN2CCOCC2)c1"
},
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"smiles": "C1COCCN1"
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{
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},
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},
{
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"smiles": "ClCCBr"
},
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}
]
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]
},
{
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},
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"smiles": "COC(=O)c1cc(Br)nc(-c2ccc(N3CCOCC3)cc2)c1N=[N+]=[N-]"
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{
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{
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"smiles": "N"
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}
}