Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCc1cc(Br)ccc1F
InChiKey
BQDWCKDKEQOOQT-UHFFFAOYSA-N
Route Content Hash
cb6f170b05acc2c5d2975f53a535381a22ced9a77ff9a38a83cf3c6b2fa43e76
Route Signature
5202de3b659021100164a7f0a8c6d7f9d5e8e5e849d1918f948eec991f830255
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": "cmisc09z400cq7qddb6o8n270",
"signature": "5202de3b659021100164a7f0a8c6d7f9d5e8e5e849d1918f948eec991f830255",
"contentHash": "cb6f170b05acc2c5d2975f53a535381a22ced9a77ff9a38a83cf3c6b2fa43e76",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09z400cp7qddk2rvgau8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07958",
"moleculeId": "t1b8no8srj16m6198gpzsxfn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t1b8no8srj16m6198gpzsxfn",
"inchikey": "BQDWCKDKEQOOQT-UHFFFAOYSA-N",
"smiles": "COCCOCc1cc(Br)ccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09z400cr7qdd2ovecbjj",
"routeId": "cmisc09z400cq7qddb6o8n270",
"moleculeId": "t1b8no8srj16m6198gpzsxfn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06245761B1;;514366\",\"rsmi\":\"Br[CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1.[CH3:1][O:2][CH2:3][CH2:4][OH:5]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1\"}",
"molecule": {
"id": "t1b8no8srj16m6198gpzsxfn",
"inchikey": "BQDWCKDKEQOOQT-UHFFFAOYSA-N",
"smiles": "COCCOCc1cc(Br)ccc1F"
},
"children": [
{
"id": "cmisc09z500cs7qddfiyeta0y",
"routeId": "cmisc09z400cq7qddb6o8n270",
"moleculeId": "ddkq9dj4rqmzkuao3r584uuq",
"parentId": "cmisc09z400cr7qdd2ovecbjj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ddkq9dj4rqmzkuao3r584uuq",
"inchikey": "XNWFRZJHXBZDAG-UHFFFAOYSA-N",
"smiles": "COCCO"
},
"children": []
},
{
"id": "cmisc09z500ct7qddrd5bhbls",
"routeId": "cmisc09z400cq7qddb6o8n270",
"moleculeId": "ovwa0iyrgtce2adc4p2w67ax",
"parentId": "cmisc09z400cr7qdd2ovecbjj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06245761B1;;514365\",\"rsmi\":\"BrC(Br)(Br)[Br:5].O[CH2:4][c:3]1[c:2]([F:1])[cH:10][cH:9][c:7]([Br:8])[cH:6]1>CCOCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[F:1][c:2]1[c:3]([CH2:4][Br:5])[cH:6][c:7]([Br:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "ovwa0iyrgtce2adc4p2w67ax",
"inchikey": "ZLXSSLJXCUISKG-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Br)cc1CBr"
},
"children": [
{
"id": "cmisc09z500cu7qdduexo6388",
"routeId": "cmisc09z400cq7qddb6o8n270",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc09z500ct7qddrd5bhbls",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"children": []
},
{
"id": "cmisc09z500cv7qddrqubj5pl",
"routeId": "cmisc09z400cq7qddb6o8n270",
"moleculeId": "q6pvu2eytpz1w224s9luv2pt",
"parentId": "cmisc09z500ct7qddrd5bhbls",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q6pvu2eytpz1w224s9luv2pt",
"inchikey": "UOSBHJFKMGLWGX-UHFFFAOYSA-N",
"smiles": "OCc1cc(Br)ccc1F"
},
"children": []
}
]
}
]
}
}