Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCCCN(Cc1ccccc1)c1ccc(Br)cn1
InChiKey
BZLBQHIXQZIFJP-UHFFFAOYSA-N
Route Signature
d9a12b735fd469e2a104d5dc573b6a614de30c44b1923cc8bffdceda889b4e6f
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cow001ka8dd4qeowocs",
"signature": "aaed8760354ba8e8e34beb9ba3714ebb5938e82bdfd28256172093a3edd8ba1e",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cow001ha8dd2kip6p08",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07929",
"moleculeId": "wwwlhn7f90d9pihj9f2ubfe7",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wwwlhn7f90d9pihj9f2ubfe7",
"inchikey": "BZLBQHIXQZIFJP-UHFFFAOYSA-N",
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cox001la8dd9iac48zp",
"routeId": "cmisc0cow001ka8dd4qeowocs",
"moleculeId": "wwwlhn7f90d9pihj9f2ubfe7",
"parentId": null,
"reactionStepId": "s0zo0cq8iaxd0lr2l9zrzj6k",
"isLeaf": false,
"molecule": {
"id": "wwwlhn7f90d9pihj9f2ubfe7",
"inchikey": "BZLBQHIXQZIFJP-UHFFFAOYSA-N",
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1"
},
"reactionStep": {
"id": "s0zo0cq8iaxd0lr2l9zrzj6k",
"reactionHash": "6ca2be4c932987fa2721e94806151f697c6f327e8f70d96a44c63d7505d06191",
"template": null,
"metadata": "{\"ID\":\"US04547506;;137748\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1>CS(C)=O.O.[HH].[H][H].[Na+]>[NH2:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[n:14][cH:15][c:16]([Br:17])[cH:18][cH:19]1\"}"
},
"children": [
{
"id": "cmisc0cox001ma8ddmd3vb6ph",
"routeId": "cmisc0cow001ka8dd4qeowocs",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0cox001la8dd9iac48zp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0cox001na8ddx0e4s218",
"routeId": "cmisc0cow001ka8dd4qeowocs",
"moleculeId": "bm6yszekcm3qvhtw5pwn4unv",
"parentId": "cmisc0cox001la8dd9iac48zp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bm6yszekcm3qvhtw5pwn4unv",
"inchikey": "CJPNRBHTHRCYQX-UHFFFAOYSA-N",
"smiles": "NCCCN=c1ccc(Br)c[nH]1"
},
"reactionStep": null,
"children": []
}
]
}
}