Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1ccc(F)c(O)c1F
InChiKey
GRNJIIQTCVJMGL-UHFFFAOYSA-N
Route Content Hash
96ecfa34ce6e184eeaf35c6dbdedc46fd45a1fb6c17794c47e2fe5f160192d6a
Route Signature
1b7895c825cd3fc94e8918761f29d66481bee05e66db1ae2ea3827108f730c41
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": "cmisbzznt002a19ddwqxsqu5o",
"signature": "1b7895c825cd3fc94e8918761f29d66481bee05e66db1ae2ea3827108f730c41",
"contentHash": "96ecfa34ce6e184eeaf35c6dbdedc46fd45a1fb6c17794c47e2fe5f160192d6a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vf00197qdd3y1fxvt7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09641",
"moleculeId": "v29uwut304bmjcngq1sltfrr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v29uwut304bmjcngq1sltfrr",
"inchikey": "GRNJIIQTCVJMGL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)c(O)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzznt002b19ddbuaelibt",
"routeId": "cmisbzznt002a19ddwqxsqu5o",
"moleculeId": "v29uwut304bmjcngq1sltfrr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030114666A1;2060;80504\",\"rsmi\":\"C[O:8][c:7]1[c:5]([F:6])[c:4]([C:2]([NH2:1])=[O:3])[cH:12][cH:11][c:9]1[F:10]>BrB(Br)Br.ClCCl>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[c:7]([OH:8])[c:9]([F:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "v29uwut304bmjcngq1sltfrr",
"inchikey": "GRNJIIQTCVJMGL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)c(O)c1F"
},
"children": [
{
"id": "cmisbzznt002c19ddl3pjqm2j",
"routeId": "cmisbzznt002a19ddwqxsqu5o",
"moleculeId": "k1bvy15jojp24du7rsbe49l3",
"parentId": "cmisbzznt002b19ddbuaelibt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030114666A1;2058;80503\",\"rsmi\":\"C[N:10](C)C=O.O[C:9]([c:8]1[cH:7][cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[c:12]1[F:13])=[O:11]>ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([C:9]([NH2:10])=[O:11])[c:12]1[F:13]\"}",
"molecule": {
"id": "k1bvy15jojp24du7rsbe49l3",
"inchikey": "LZYPPAZGMZCVGB-UHFFFAOYSA-N",
"smiles": "COc1c(F)ccc(C(N)=O)c1F"
},
"children": [
{
"id": "cmisbzznt002d19ddb6qtoe07",
"routeId": "cmisbzznt002a19ddwqxsqu5o",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbzznt002c19ddl3pjqm2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisbzznu002e19dd08dxnlzc",
"routeId": "cmisbzznt002a19ddwqxsqu5o",
"moleculeId": "sl4l492q23v4pdp7kfp1k21y",
"parentId": "cmisbzznt002c19ddl3pjqm2j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sl4l492q23v4pdp7kfp1k21y",
"inchikey": "KWLIGHXPUYUTBH-UHFFFAOYSA-N",
"smiles": "COc1c(F)ccc(C(=O)O)c1F"
},
"children": []
}
]
}
]
}
}