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 Content Hash
f7be8b05424bf430b1b17799398db0a4d2126eeb4f39abb3f58f95cfd52e6827
Route Signature
d9a12b735fd469e2a104d5dc573b6a614de30c44b1923cc8bffdceda889b4e6f
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzznv002h19ddf7m7lfnl",
"signature": "d9a12b735fd469e2a104d5dc573b6a614de30c44b1923cc8bffdceda889b4e6f",
"contentHash": "f7be8b05424bf430b1b17799398db0a4d2126eeb4f39abb3f58f95cfd52e6827",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzznu002g19ddckmgidi6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisbzznv002i19dd07byiegc",
"routeId": "cmisbzznv002h19ddf7m7lfnl",
"moleculeId": "wwwlhn7f90d9pihj9f2ubfe7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "wwwlhn7f90d9pihj9f2ubfe7",
"inchikey": "BZLBQHIXQZIFJP-UHFFFAOYSA-N",
"smiles": "NCCCN(Cc1ccccc1)c1ccc(Br)cn1"
},
"children": [
{
"id": "cmisbzznv002j19ddkffb8frk",
"routeId": "cmisbzznv002h19ddf7m7lfnl",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzznv002i19dd07byiegc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzznv002k19ddyckoislr",
"routeId": "cmisbzznv002h19ddf7m7lfnl",
"moleculeId": "bm6yszekcm3qvhtw5pwn4unv",
"parentId": "cmisbzznv002i19dd07byiegc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04547506;;137747\",\"rsmi\":\"Br[c:6]1[n:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1.[NH2:1][CH2:2][CH2:3][CH2:4][NH2:5]>Cl.O.c1ccncc1>[NH2:1][CH2:2][CH2:3][CH2:4][NH:5][c:6]1[n:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "bm6yszekcm3qvhtw5pwn4unv",
"inchikey": "CJPNRBHTHRCYQX-UHFFFAOYSA-N",
"smiles": "NCCCN=c1ccc(Br)c[nH]1"
},
"children": [
{
"id": "cmisbzznv002l19ddx1n2ikap",
"routeId": "cmisbzznv002h19ddf7m7lfnl",
"moleculeId": "av032b1peb3l4sfs9sc2ty81",
"parentId": "cmisbzznv002k19ddyckoislr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "av032b1peb3l4sfs9sc2ty81",
"inchikey": "ZHXUWDPHUQHFOV-UHFFFAOYSA-N",
"smiles": "Brc1ccc(Br)nc1"
},
"children": []
},
{
"id": "cmisbzznw002m19ddbs378cwc",
"routeId": "cmisbzznv002h19ddf7m7lfnl",
"moleculeId": "dlc9onvqjxqxq5vt40kkbrmi",
"parentId": "cmisbzznv002k19ddyckoislr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dlc9onvqjxqxq5vt40kkbrmi",
"inchikey": "XFNJVJPLKCPIBV-UHFFFAOYSA-N",
"smiles": "NCCCN"
},
"children": []
}
]
}
]
}
}