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 Signature
035cebe21e1f22f221306e87747461686202b5063bd02f759c50bfdc06e94356
Synthesis route with 11 steps
Route tree structure (JSON format)
{
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"id": "cmisbzt2h00zcxvddod28ws8u",
"signature": "035cebe21e1f22f221306e87747461686202b5063bd02f759c50bfdc06e94356",
"length": 11,
"isConvergent": false
},
"target": {
"id": "cmisbzt2h00zbxvddqu7j9sal",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-085/190",
"moleculeId": "jxeekpq2hd3cpw0l5wydi59q",
"routeLength": 11,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "SEXHDJZZRFHSGM-UHFFFAOYSA-N",
"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"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "jxeekpq2hd3cpw0l5wydi59q",
"parentId": null,
"reactionStepId": "wex0fkqqzyaxlktwi5n0vqur",
"isLeaf": false,
"molecule": {
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"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"
},
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"reactionHash": "2c9f1b11c5984e8decffab33a94276d2bea9c8752393ea3bfb0bf773c96b0cee",
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"metadata": "{}"
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{
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{
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{
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}