Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1
InChiKey
SMZQGUMZEDBJET-UHFFFAOYSA-N
Route Content Hash
8c73e9996c08b0f2a010181e433fa47b57a03ed980990eddbe7c94449d02178b
Route Signature
37ab615aec2e94d0232a32782722229d22f5819b3dd3e9d41517f5d85f5a0bb4
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": "cmisbzzq600a819ddcimno18o",
"signature": "37ab615aec2e94d0232a32782722229d22f5819b3dd3e9d41517f5d85f5a0bb4",
"contentHash": "8c73e9996c08b0f2a010181e433fa47b57a03ed980990eddbe7c94449d02178b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cqh006ka8ddjfw21bq3",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05774",
"moleculeId": "cpe2tmmny1apeu6m3die5k4b",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cpe2tmmny1apeu6m3die5k4b",
"inchikey": "SMZQGUMZEDBJET-UHFFFAOYSA-N",
"smiles": "COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzq700a919ddmjy2vv3x",
"routeId": "cmisbzzq600a819ddcimno18o",
"moleculeId": "cpe2tmmny1apeu6m3die5k4b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140350019A1;0179;1619524\",\"rsmi\":\"O[C:9](=[O:10])[c:11]1[c:12]([F:13])[cH:14][cH:15][c:16](-[c:17]2[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]2)[cH:24]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:25]1>C1CCOC1.O=C(O)O.O=S(Cl)Cl.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[c:12]([F:13])[cH:14][cH:15][c:16](-[c:17]3[cH:18][c:19]([F:20])[cH:21][cH:22][cH:23]3)[cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "cpe2tmmny1apeu6m3die5k4b",
"inchikey": "SMZQGUMZEDBJET-UHFFFAOYSA-N",
"smiles": "COc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1"
},
"children": [
{
"id": "cmisbzzq700aa19ddrp6gceri",
"routeId": "cmisbzzq600a819ddcimno18o",
"moleculeId": "ir8a00mqfhx000ou3rdobe3a",
"parentId": "cmisbzzq700a919ddmjy2vv3x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ir8a00mqfhx000ou3rdobe3a",
"inchikey": "NCBZRJODKRCREW-UHFFFAOYSA-N",
"smiles": "COc1cccc(N)c1"
},
"children": []
},
{
"id": "cmisbzzq700ab19dd5gmyqezc",
"routeId": "cmisbzzq600a819ddcimno18o",
"moleculeId": "y7izevtwtcmdodbaxbg2xetg",
"parentId": "cmisbzzq700a919ddmjy2vv3x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140350019A1;0175;1619523\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:5]([F:6])[c:4]([C:2](=[O:1])[OH:3])[cH:17]1.OB(O)[c:10]1[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]1>CCO.CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "y7izevtwtcmdodbaxbg2xetg",
"inchikey": "ZOGPLQJNFXNZKX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2cccc(F)c2)ccc1F"
},
"children": [
{
"id": "cmisbzzq700ac19dd6y8eorda",
"routeId": "cmisbzzq600a819ddcimno18o",
"moleculeId": "drwtpk9y5k6e1znj8mk52i2v",
"parentId": "cmisbzzq700ab19dd5gmyqezc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drwtpk9y5k6e1znj8mk52i2v",
"inchikey": "PEXAZYDITWXYNJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Br)ccc1F"
},
"children": []
},
{
"id": "cmisbzzq700ad19dd9rltks1g",
"routeId": "cmisbzzq600a819ddcimno18o",
"moleculeId": "qcbbpz6ry6d0eav317gi3x1j",
"parentId": "cmisbzzq700ab19dd5gmyqezc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qcbbpz6ry6d0eav317gi3x1j",
"inchikey": "KNXQDJCZSVHEIW-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(F)c1"
},
"children": []
}
]
}
]
}
}