Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChiKey
YGUOIKYFZFJZFF-OHOZJJFFSA-N
Route Content Hash
375c64a11a6da2bf7d6cdac3b21f65b809009d4332445d39646a55503acf2095
Route Signature
829767ab7298ed62445bf8b31a1ae7a54a241d03cfbc255e751d2db0773480f1
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": "829767ab7298ed62445bf8b31a1ae7a54a241d03cfbc255e751d2db0773480f1",
"contentHash": "375c64a11a6da2bf7d6cdac3b21f65b809009d4332445d39646a55503acf2095",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzt2m00zzxvddopwvjtf2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-086/190",
"moleculeId": "uytufbheclp3zluazsq1tqb2",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "YGUOIKYFZFJZFF-OHOZJJFFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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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{
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{
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{
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"smiles": "O=P(O)(Oc1ccccc1)Oc1ccccc1"
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{
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{
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]
}
}