Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F
InChiKey
DLJZKWJLQIAOJP-CQSZACIVSA-N
Route Content Hash
e8e5b3cc081dd31530133bb2e941c311c5f5e8dc578e478f3e805e88a0da0f78
Route Signature
4e7d25c6e6e4014d0015bb1739c4491525ee7a75659ee77ae4e0e31e35e15879
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": "cmisc09zf00e37qddous2q819",
"signature": "4e7d25c6e6e4014d0015bb1739c4491525ee7a75659ee77ae4e0e31e35e15879",
"contentHash": "e8e5b3cc081dd31530133bb2e941c311c5f5e8dc578e478f3e805e88a0da0f78",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zf00e27qddybkxmq45",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09879",
"moleculeId": "q3i4621gm0gyg1mcx4qk2s2x",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q3i4621gm0gyg1mcx4qk2s2x",
"inchikey": "DLJZKWJLQIAOJP-CQSZACIVSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zg00e47qdd3zd97ftd",
"routeId": "cmisc09zf00e37qddous2q819",
"moleculeId": "q3i4621gm0gyg1mcx4qk2s2x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140135332A1;0180;1524554\",\"rsmi\":\"C[C:14](=O)[NH2:13].O=C([c:15]1[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]1)[CH2:25][O:26][C:12](=O)[C@H:9]([O:8][c:7]1[c:5]([F:6])[c:4]([C:2]([NH2:1])=[O:3])[c:29]([F:30])[cH:28][cH:27]1)[CH2:10][OH:11]>FB(F)F>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[c:7]([O:8][C@H:9]([CH2:10][OH:11])[c:12]2[n:13][c:14](-[c:15]3[cH:16][cH:17][c:18]([C:19]([F:20])([F:21])[F:22])[cH:23][cH:24]3)[cH:25][o:26]2)[cH:27][cH:28][c:29]1[F:30]\"}",
"molecule": {
"id": "q3i4621gm0gyg1mcx4qk2s2x",
"inchikey": "DLJZKWJLQIAOJP-CQSZACIVSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)co2)c1F"
},
"children": [
{
"id": "cmisc09zg00e57qddt90zw06g",
"routeId": "cmisc09zf00e37qddous2q819",
"moleculeId": "qj1vh7v8itk7nfwcsp5b823n",
"parentId": "cmisc09zg00e47qdd3zd97ftd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qj1vh7v8itk7nfwcsp5b823n",
"inchikey": "DLFVBJFMPXGRIB-UHFFFAOYSA-N",
"smiles": "CC(N)=O"
},
"children": []
},
{
"id": "cmisc09zg00e67qddryadgolb",
"routeId": "cmisc09zf00e37qddous2q819",
"moleculeId": "y3m1wl9sahylk3tclgu2x372",
"parentId": "cmisc09zg00e47qdd3zd97ftd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140135332A1;0179;1524553\",\"rsmi\":\"Br[CH2:17][C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]1.[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([O:10][C@H:11]([CH2:12][OH:13])[C:14](=[O:15])[OH:16])[c:30]1[F:31]>CN(C)C=O.[Cs+]>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([O:10][C@H:11]([CH2:12][OH:13])[C:14](=[O:15])[O:16][CH2:17][C:18](=[O:19])[c:20]2[cH:21][cH:22][c:23]([C:24]([F:25])([F:26])[F:27])[cH:28][cH:29]2)[c:30]1[F:31]\"}",
"molecule": {
"id": "y3m1wl9sahylk3tclgu2x372",
"inchikey": "KJGWBKSEYAWKDO-CQSZACIVSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)C(=O)OCC(=O)c2ccc(C(F)(F)F)cc2)c1F"
},
"children": [
{
"id": "cmisc09zg00e77qddcfus9aaj",
"routeId": "cmisc09zf00e37qddous2q819",
"moleculeId": "p258afdd1k49f28ttvaw71qo",
"parentId": "cmisc09zg00e67qddryadgolb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p258afdd1k49f28ttvaw71qo",
"inchikey": "HTYLVXYVYJZMPE-ZCFIWIBFSA-N",
"smiles": "NC(=O)c1c(F)ccc(O[C@H](CO)C(=O)O)c1F"
},
"children": []
},
{
"id": "cmisc09zg00e87qddxhdkpznj",
"routeId": "cmisc09zf00e37qddous2q819",
"moleculeId": "m2zvq6fe3snsvd3ea3xdvcw4",
"parentId": "cmisc09zg00e67qddryadgolb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m2zvq6fe3snsvd3ea3xdvcw4",
"inchikey": "HEMROKPXTCOASZ-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
}
]
}
}