Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2OC)c1
InChiKey
CZCORHFDBJFJRX-UHFFFAOYSA-N
Route Content Hash
84e1aa247648df837c90e099ba6525d0e48c68304b25f719b379f862c34550df
Route Signature
6b96f885dd222c769388d5d05bc881a25dc46629fea6880b34ef5885c67e893f
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dbb02nia8ddpzu1m97l",
"signature": "1f57dc67370eaf9e20419ca4cb7e8bc0e8f4e20dfd46f93c381f8a62d153c022",
"contentHash": "6bb3f2c39a7e99ac37eb691ceb00839ec887a1f9ca361ed0eef61de09115c034",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0db802n3a8ddx66kc6o4",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00179",
"moleculeId": "n4zwg91x9ye99eg6dw4hhayy",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "n4zwg91x9ye99eg6dw4hhayy",
"inchikey": "CZCORHFDBJFJRX-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2OC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0dbb02nja8dd7jwua8dz",
"routeId": "cmisc0dbb02nia8ddpzu1m97l",
"moleculeId": "n4zwg91x9ye99eg6dw4hhayy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210694A1;0256;1727536\",\"rsmi\":\"Br[c:10]1[c:11]([O:12][CH3:13])[cH:14][c:15]2[n:16][c:17]([Cl:18])[n:19][cH:20][c:21]2[cH:22]1.OB(O)[c:9]1[cH:8][c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:23]1>C1CCOC1.C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.O=C(O)O.O=C(O)O.[Ce+3].[Ce+3]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[cH:8][c:9](-[c:10]2[c:11]([O:12][CH3:13])[cH:14][c:15]3[n:16][c:17]([Cl:18])[n:19][cH:20][c:21]3[cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "n4zwg91x9ye99eg6dw4hhayy",
"inchikey": "CZCORHFDBJFJRX-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(-c2cc3cnc(Cl)nc3cc2OC)c1"
},
"children": [
{
"id": "cmisc0dbb02nka8dd9tu87w7c",
"routeId": "cmisc0dbb02nia8ddpzu1m97l",
"moleculeId": "nfiop6dx9e37zojxnzp6yrdq",
"parentId": "cmisc0dbb02nja8dd7jwua8dz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nfiop6dx9e37zojxnzp6yrdq",
"inchikey": "XUIURRYWQBBCCK-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)cc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisc0dbb02nla8dd1rzotjgt",
"routeId": "cmisc0dbb02nia8ddpzu1m97l",
"moleculeId": "p6tyx3mmu6hnc939zasmzkgj",
"parentId": "cmisc0dbb02nja8dd7jwua8dz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p6tyx3mmu6hnc939zasmzkgj",
"inchikey": "DQXKBPJZXVQDEU-UHFFFAOYSA-N",
"smiles": "COc1cc2nc(Cl)ncc2cc1Br"
},
"children": []
}
]
}
}