Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C2CC2)[nH]c(=O)c1C#N
InChiKey
SMGBURLUQWAZGR-UHFFFAOYSA-N
Route Signature
9cdaf0c592217b5f3683ef43e5b0f80fc2cbacba42f6331885387e33cd920fa9
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0crk009za8ddhf371ols",
"signature": "158621c447c8303e5a6201d05e063394082794fb699225811a043f27fe5ad662",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0crk009wa8ddnf47qo84",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06528",
"moleculeId": "n4xhihd5w16yc78jihs53b4a",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n4xhihd5w16yc78jihs53b4a",
"inchikey": "SMGBURLUQWAZGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0crl00a0a8ddoxknrdet",
"routeId": "cmisc0crk009za8ddhf371ols",
"moleculeId": "n4xhihd5w16yc78jihs53b4a",
"parentId": null,
"reactionStepId": "rmw7zj3kus8t2hbrs6oag5jh",
"isLeaf": false,
"molecule": {
"id": "n4xhihd5w16yc78jihs53b4a",
"inchikey": "SMGBURLUQWAZGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N"
},
"reactionStep": {
"id": "rmw7zj3kus8t2hbrs6oag5jh",
"reactionHash": "b7ccd152cb64c3bc109a78de2a33d51a80b7f3dbc214f9017469808967214739",
"template": null,
"metadata": "{\"ID\":\"US20160074394A1;0748;1852101\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:13][C:9](=O)[CH:10]1[CH2:11][CH2:12]1.[CH2:3]([C:4]#[N:5])[C:6](=[O:7])[NH2:8]>C1CCNCC1.CCO.O>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[c:6](=[O:7])[nH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13]1\"}"
},
"children": [
{
"id": "cmisc0crl00a1a8ddfilgoc9p",
"routeId": "cmisc0crk009za8ddhf371ols",
"moleculeId": "h2yiy1f85jr4nhopqiqx3tf3",
"parentId": "cmisc0crl00a0a8ddoxknrdet",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h2yiy1f85jr4nhopqiqx3tf3",
"inchikey": "KLCGMDWRXACELA-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(=O)C1CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0crl00a2a8ddbrm0m77x",
"routeId": "cmisc0crk009za8ddhf371ols",
"moleculeId": "hgbk9o5u9p2a2lqohk3z8td5",
"parentId": "cmisc0crl00a0a8ddoxknrdet",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hgbk9o5u9p2a2lqohk3z8td5",
"inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)O"
},
"reactionStep": null,
"children": []
}
]
}
}