Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChiKey
JHPJVQBUBAAIOD-PYUWXLGESA-N
Route Content Hash
8b884d3472c45f64dde174487a4e671c2a9ce86fef95ef1925b56ba8f0e37fa7
Route Signature
e82f4a4c3ba625a66dd8f422ec29eb3e19bc21cda4d2e051186b2111533dd672
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": "cmisbztb3023jxvdd6v6c771w",
"signature": "e82f4a4c3ba625a66dd8f422ec29eb3e19bc21cda4d2e051186b2111533dd672",
"contentHash": "8b884d3472c45f64dde174487a4e671c2a9ce86fef95ef1925b56ba8f0e37fa7",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbztb3023ixvdd7gdzf9hv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-176/190",
"moleculeId": "ewczq5y0yyavjc94kggm97y1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ewczq5y0yyavjc94kggm97y1",
"inchikey": "JHPJVQBUBAAIOD-PYUWXLGESA-N",
"smiles": "C[C@H](C(=O)NCCF)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "ewczq5y0yyavjc94kggm97y1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
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},
"children": [
{
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{
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{
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}