Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1
InChiKey
XRPSUWYWZUQALB-UHFFFAOYSA-N
Route Signature
70f2253fe080dfc990843e0e7ad7bf696a3ae77acc7d463fef9a4b57779f9697
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc047400po3odd07kebamx",
"signature": "70f2253fe080dfc990843e0e7ad7bf696a3ae77acc7d463fef9a4b57779f9697",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisc047400pn3oddocos6p6t",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00083",
"moleculeId": "ayc9ywgdr9jkgmao4c810ayq",
"routeLength": 8,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ayc9ywgdr9jkgmao4c810ayq",
"inchikey": "XRPSUWYWZUQALB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc047500pp3odd6oaq7f0c",
"routeId": "cmisc047400po3odd07kebamx",
"moleculeId": "ayc9ywgdr9jkgmao4c810ayq",
"parentId": null,
"reactionStepId": "uxwxwywa2r076hbn0aqziqqx",
"isLeaf": false,
"molecule": {
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"inchikey": "XRPSUWYWZUQALB-UHFFFAOYSA-N",
"smiles": "CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1"
},
"reactionStep": {
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"reactionHash": "7edfaa7e2aa71564d7961cd3a48e75234acd57e4cd335fd16112bb91093100fb",
"template": null,
"metadata": "{\"ID\":\"US20150299176A1;0110;1773229\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[c:10](=[O:11])[n:12]([CH2:13][C:14](=[O:15])[N:16]([CH3:17])[c:18]1[cH:19][c:20]3[c:21]([cH:22][cH:23]1)[n:24][c:25]([CH3:26])[o:27]3)[n:28][c:29]2-[c:30]1[cH:31][c:32]([F:33])[cH:34][cH:35][cH:36]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[c:10](=[O:11])[n:12]([CH2:13][C:14](=[O:15])[N:16]([CH3:17])[c:18]1[cH:19][c:20]3[c:21]([cH:22][cH:23]1)[n:24][c:25]([CH3:26])[o:27]3)[n:28][c:29]2-[c:30]1[cH:31][c:32]([F:33])[cH:34][cH:35][cH:36]1\"}"
},
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{
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},
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"smiles": "O=C(O)CBr"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}