Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CC(OCC1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(Cl)cc2cn(COCC[Si](C)(C)C)nc12
InChiKey
SEXHDJZZRFHSGM-UHFFFAOYSA-N
Route Content Hash
40d46bde55db2cb3b72459273addc4838471b54fb3b85af4a8043fdeaffbffca
Route Signature
035cebe21e1f22f221306e87747461686202b5063bd02f759c50bfdc06e94356
Synthesis route with 11 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "035cebe21e1f22f221306e87747461686202b5063bd02f759c50bfdc06e94356",
"contentHash": "40d46bde55db2cb3b72459273addc4838471b54fb3b85af4a8043fdeaffbffca",
"length": 11,
"isConvergent": false
},
"target": {
"id": "cmisbzt2h00zbxvddqu7j9sal",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-085/190",
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"routeLength": 11,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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