Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)CCCOc1ccccc1
InChiKey
QFNRAWSJCUBNPA-UHFFFAOYSA-N
Route Signature
075c11901d1984a9f33903ef727857fc5b4b218ae75c6a4baf3e2cfcaed1a5eb
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0csf00cva8dd5jkakeoj",
"signature": "77ad5b9290000b8405a86e7b1b60d8b99b6efa14c30f1801daa24bbbd709a947",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cse00csa8ddiq7vl2jm",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08931",
"moleculeId": "vaaowprftvwsfji7qfxblht3",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vaaowprftvwsfji7qfxblht3",
"inchikey": "QFNRAWSJCUBNPA-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0csf00cwa8ddgco3ev9g",
"routeId": "cmisc0csf00cva8dd5jkakeoj",
"moleculeId": "vaaowprftvwsfji7qfxblht3",
"parentId": null,
"reactionStepId": "mumip4hk73g3wsjnjwb93mau",
"isLeaf": false,
"molecule": {
"id": "vaaowprftvwsfji7qfxblht3",
"inchikey": "QFNRAWSJCUBNPA-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1"
},
"reactionStep": {
"id": "mumip4hk73g3wsjnjwb93mau",
"reactionHash": "ffa7ffdc6fc071079d263924d63f55901152ea680ce2113b6d0380c770cbd64d",
"template": null,
"metadata": "{\"ID\":\"US20130317100A1;0292;1454827\",\"rsmi\":\"Cl[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCC(C)=O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}"
},
"children": [
{
"id": "cmisc0csf00cxa8ddl2ysd9qb",
"routeId": "cmisc0csf00cva8dd5jkakeoj",
"moleculeId": "p0716feo1pri79k5fq0rvnnu",
"parentId": "cmisc0csf00cwa8ddgco3ev9g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p0716feo1pri79k5fq0rvnnu",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0csf00cya8ddm75xh2xc",
"routeId": "cmisc0csf00cva8dd5jkakeoj",
"moleculeId": "mnml7wl7gz07xtasdkmhv9qd",
"parentId": "cmisc0csf00cwa8ddgco3ev9g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mnml7wl7gz07xtasdkmhv9qd",
"inchikey": "AZXLOLRTEJEZHJ-UHFFFAOYSA-N",
"smiles": "ClCCCOc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
}