Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
FJRAORURQAFYNK-UHFFFAOYSA-N
Route Content Hash
e56e29a5844e72e8ee6d1b2e51a2ba5968fd0ee9d715eeff0a26f805b8ccba9e
Route Signature
60129c27e3921089eb3bdbb39585869af288553978513444d66d6e9dc4aafafc
Synthesis route with 7 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7l01m3xvddlfeqd25o",
"signature": "60129c27e3921089eb3bdbb39585869af288553978513444d66d6e9dc4aafafc",
"contentHash": "e56e29a5844e72e8ee6d1b2e51a2ba5968fd0ee9d715eeff0a26f805b8ccba9e",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzt7l01m2xvddqezm6awu",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-138/190",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt7l01m3xvddlfeqd25o",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
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"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
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}
]
},
{
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},
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"smiles": "Cn1nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n(CC2CCCCC2)c1=O"
},
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"molecule": {
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"smiles": "CI"
},
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{
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},
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},
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"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
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{
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{
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"smiles": "NN"
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{
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"smiles": "O=C=NCC1CCCCC1"
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}
]
}
]
}
}