Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1
InChiKey
AEJMDWXQBNHWJE-UHFFFAOYSA-N
Route Content Hash
5c927089bc583296cf623060068f1dd932dbcbf33bdc32e29f906bc69c3e4c72
Route Signature
1e7e57b4aa599e833aa7225e7719948421a73e918b41c12d8d55d53b2ae7295d
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": "cmisc09v6000e7qddejnyol3o",
"signature": "1e7e57b4aa599e833aa7225e7719948421a73e918b41c12d8d55d53b2ae7295d",
"contentHash": "5c927089bc583296cf623060068f1dd932dbcbf33bdc32e29f906bc69c3e4c72",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09v5000d7qddptekcvu0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04436",
"moleculeId": "hg625vgucxj7nsdrmx3zh4qb",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hg625vgucxj7nsdrmx3zh4qb",
"inchikey": "AEJMDWXQBNHWJE-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09v6000f7qdd9lk9jc69",
"routeId": "cmisc09v6000e7qddejnyol3o",
"moleculeId": "hg625vgucxj7nsdrmx3zh4qb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06350892B1;;544708\",\"rsmi\":\"O[c:19]1[cH:20][cH:21][c:22]([CH2:23][CH2:24][C:25]([O:26][CH3:27])([O:28][CH3:29])[C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][OH:18]>CCCCCCCCCCCCN(C)CCOc1ccc(CCC(=O)OC)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][CH2:24][C:25]([O:26][CH3:27])([O:28][CH3:29])[C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "hg625vgucxj7nsdrmx3zh4qb",
"inchikey": "AEJMDWXQBNHWJE-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc09v7000g7qddk4xnrzhq",
"routeId": "cmisc09v6000e7qddejnyol3o",
"moleculeId": "uwni5s77vc1ehdrm7he54961",
"parentId": "cmisc09v6000f7qdd9lk9jc69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06350892B1;;544707\",\"rsmi\":\"I[CH2:14][CH3:15].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:16][CH2:17][OH:18]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][OH:18]\"}",
"molecule": {
"id": "uwni5s77vc1ehdrm7he54961",
"inchikey": "VEBFHKOISRIAST-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCN(CC)CCO"
},
"children": [
{
"id": "cmisc09v7000i7qddramjt5f7",
"routeId": "cmisc09v6000e7qddejnyol3o",
"moleculeId": "aqhbwu7h9zgwczcs905mdmjs",
"parentId": "cmisc09v7000g7qddk4xnrzhq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aqhbwu7h9zgwczcs905mdmjs",
"inchikey": "HCYSJBICYOIBLS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCNCCO"
},
"children": []
},
{
"id": "cmisc09v7000j7qddi3b3ew8o",
"routeId": "cmisc09v6000e7qddejnyol3o",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc09v7000g7qddk4xnrzhq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
}
]
},
{
"id": "cmisc09v7000h7qddohutz2go",
"routeId": "cmisc09v6000e7qddejnyol3o",
"moleculeId": "pu0e04hm590e8nqqr0v2lqml",
"parentId": "cmisc09v6000f7qdd9lk9jc69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pu0e04hm590e8nqqr0v2lqml",
"inchikey": "KRNJDBBYPBNTGJ-UHFFFAOYSA-N",
"smiles": "COC(CCc1ccc(O)cc1)(OC)C(F)(F)F"
},
"children": []
}
]
}
}