Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1
InChiKey
DJQNAIUTQRTBHG-UHFFFAOYSA-N
Route Content Hash
a2c3a362f105995d51eba82091f319fb15e03c695de952a94a2f83701c4f8ce0
Route Signature
b893b9703fcbd6cda0c98886656eb1a6c969b811ce3ca95af3b1fe60be94e40d
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "b893b9703fcbd6cda0c98886656eb1a6c969b811ce3ca95af3b1fe60be94e40d",
"contentHash": "a2c3a362f105995d51eba82091f319fb15e03c695de952a94a2f83701c4f8ce0",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzsvf007rxvddps0f3i5g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-020/190",
"moleculeId": "rhwvkovwitki72wjcqi4bql4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "DJQNAIUTQRTBHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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{
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{
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}