Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1CCCN1C(=O)NCCn1cncn1
InChiKey
LQZHZGXFNRHERN-UHFFFAOYSA-N
Route Content Hash
192053bd89abfbfc31e8086e5ff242287e7bf987b39274c1b3ecb33d182d510e
Route Signature
7366f7735d728662d34b6e631396f6436552788070dee9615c6847e345dedf0a
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": "cmisbzzou005l19dd52cad0zq",
"signature": "7366f7735d728662d34b6e631396f6436552788070dee9615c6847e345dedf0a",
"contentHash": "192053bd89abfbfc31e8086e5ff242287e7bf987b39274c1b3ecb33d182d510e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzou005k19ddflg2hixe",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06309",
"moleculeId": "ydcztjzesivzlh060qe3nadd",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ydcztjzesivzlh060qe3nadd",
"inchikey": "LQZHZGXFNRHERN-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1C(=O)NCCn1cncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzou005m19ddwpznoucx",
"routeId": "cmisbzzou005l19dd52cad0zq",
"moleculeId": "ydcztjzesivzlh060qe3nadd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05120733;;252667\",\"rsmi\":\"Cl[CH2:11][CH2:10][NH:9][C:7]([N:6]1[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]1)=[O:8].[nH:12]1[cH:13][n:14][cH:15][n:16]1>CN(C)C=O.ClCCl.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][n:12]1[cH:13][n:14][cH:15][n:16]1\"}",
"molecule": {
"id": "ydcztjzesivzlh060qe3nadd",
"inchikey": "LQZHZGXFNRHERN-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1C(=O)NCCn1cncn1"
},
"children": [
{
"id": "cmisbzzou005n19ddair2jdt2",
"routeId": "cmisbzzou005l19dd52cad0zq",
"moleculeId": "xo97irjknot255zaqpfsbxzn",
"parentId": "cmisbzzou005m19ddwpznoucx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05120733;;252675\",\"rsmi\":\"[C:7](=[O:8])=[N:9][CH2:10][CH2:11][Cl:12].[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][NH:6]1>CCOC(C)=O.Cc1ccccc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][Cl:12]\"}",
"molecule": {
"id": "xo97irjknot255zaqpfsbxzn",
"inchikey": "SBVLJRWQYYOIJY-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1C(=O)NCCCl"
},
"children": [
{
"id": "cmisbzzov005p19ddlerafagr",
"routeId": "cmisbzzou005l19dd52cad0zq",
"moleculeId": "veq8l9bw2ff8vn6uogyrffjf",
"parentId": "cmisbzzou005n19ddair2jdt2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "veq8l9bw2ff8vn6uogyrffjf",
"inchikey": "HNJBEVLQSNELDL-UHFFFAOYSA-N",
"smiles": "OC1=NCCC1"
},
"children": []
},
{
"id": "cmisbzzov005q19ddvgyveltr",
"routeId": "cmisbzzou005l19dd52cad0zq",
"moleculeId": "xds4yowjbcsgyirzw04e580l",
"parentId": "cmisbzzou005n19ddair2jdt2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xds4yowjbcsgyirzw04e580l",
"inchikey": "BCMYXYHEMGPZJN-UHFFFAOYSA-N",
"smiles": "O=C=NCCCl"
},
"children": []
}
]
},
{
"id": "cmisbzzov005o19dd5evi33a5",
"routeId": "cmisbzzou005l19dd52cad0zq",
"moleculeId": "xsi9ku5rafcogxgjj1ft8ggt",
"parentId": "cmisbzzou005m19ddwpznoucx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xsi9ku5rafcogxgjj1ft8ggt",
"inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N",
"smiles": "c1nc[nH]n1"
},
"children": []
}
]
}
}