Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
SXKKNZHUYVNGIA-UHFFFAOYSA-N
Route Content Hash
712bfd8b6197d46df1cf14d737e045f96c5971386e7feecf4c034c9479e830ea
Route Signature
0c414ec605eebd0c1c8d86a40c6ba8586899ee0e71586cde36074f21bf5b9533
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "0c414ec605eebd0c1c8d86a40c6ba8586899ee0e71586cde36074f21bf5b9533",
"contentHash": "712bfd8b6197d46df1cf14d737e045f96c5971386e7feecf4c034c9479e830ea",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt7a01khxvddmg93wfy7",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-134/190",
"moleculeId": "p93rk5df3lh21cugk7zsezyq",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "SXKKNZHUYVNGIA-UHFFFAOYSA-N",
"smiles": "NC(=O)CN1CCC(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}