Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(-c2ccc(C#N)s2)cc1
InChiKey
FFAGHPLLBXWCSF-ROUUACIJSA-N
Route Signature
e1f200571370a861b1964e4d70d9398e573076804a96a45b47a5c90b681e0ff2
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsxt00g5xvddk5c7vykg",
"signature": "e1f200571370a861b1964e4d70d9398e573076804a96a45b47a5c90b681e0ff2",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzsxt00g4xvdd4t64lkvw",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-039/190",
"moleculeId": "o7xnl2zjxpv5lp5of0up31rr",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "FFAGHPLLBXWCSF-ROUUACIJSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(-c2ccc(C#N)s2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "o7xnl2zjxpv5lp5of0up31rr",
"parentId": null,
"reactionStepId": "yf94tavy1bmglsqzuknodv9h",
"isLeaf": false,
"molecule": {
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"smiles": "CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(-c2ccc(C#N)s2)cc1"
},
"reactionStep": {
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"reactionHash": "78aade99b0091b2465bb34de19634b4160f78e2a80fda9c6d21e3825a2ed196e",
"template": null,
"metadata": "{}"
},
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},
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{
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{
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{
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{
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}