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 Signature
1b7895c825cd3fc94e8918761f29d66481bee05e66db1ae2ea3827108f730c41
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cou001da8ddq4px2mr9",
"signature": "7ccadf9dffdac6cdb41b295aad4506dd4232902adf902e416737e18580295dd3",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cot001aa8dd2fj7mya9",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"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": 2
},
"rootNode": {
"id": "cmisc0cov001ea8ddj4rpkwwl",
"routeId": "cmisc0cou001da8ddq4px2mr9",
"moleculeId": "v29uwut304bmjcngq1sltfrr",
"parentId": null,
"reactionStepId": "cxd70tbd3fzoc8clq6dxcxom",
"isLeaf": false,
"molecule": {
"id": "v29uwut304bmjcngq1sltfrr",
"inchikey": "GRNJIIQTCVJMGL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)c(O)c1F"
},
"reactionStep": {
"id": "cxd70tbd3fzoc8clq6dxcxom",
"reactionHash": "7f502945a4d37525ee681a03296ac6bacdb61dae13233a22751543d26206c6ea",
"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\"}"
},
"children": [
{
"id": "cmisc0cov001fa8ddulpp4o44",
"routeId": "cmisc0cou001da8ddq4px2mr9",
"moleculeId": "k1bvy15jojp24du7rsbe49l3",
"parentId": "cmisc0cov001ea8ddj4rpkwwl",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "k1bvy15jojp24du7rsbe49l3",
"inchikey": "LZYPPAZGMZCVGB-UHFFFAOYSA-N",
"smiles": "COc1c(F)ccc(C(N)=O)c1F"
},
"reactionStep": null,
"children": []
}
]
}
}