Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1
InChiKey
SSXPQHKHXYDAHZ-UHFFFAOYSA-N
Route Signature
4f513c3e90cc5affb83bd5402b17fcba5869ba3fc64aecc5c3e678751eb484c5
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cob0004a8ddkkdtfwb9",
"signature": "bc24e413e6d8587a53771df16f4cb8b51a0cb91774354c0c33e9668218787a3e",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cnx0001a8dd150821np",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07393",
"moleculeId": "lyqk9ktwt2i32swam0tm19ct",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lyqk9ktwt2i32swam0tm19ct",
"inchikey": "SSXPQHKHXYDAHZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cod0005a8ddzbc8b9ym",
"routeId": "cmisc0cob0004a8ddkkdtfwb9",
"moleculeId": "lyqk9ktwt2i32swam0tm19ct",
"parentId": null,
"reactionStepId": "j8toadjdh5fzh32roh5n6cte",
"isLeaf": false,
"molecule": {
"id": "lyqk9ktwt2i32swam0tm19ct",
"inchikey": "SSXPQHKHXYDAHZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"reactionStep": {
"id": "j8toadjdh5fzh32roh5n6cte",
"reactionHash": "ad7ebd3faf5b24913b0813fba235453e7912b599f82efb8ea05c061b543332dd",
"template": null,
"metadata": "{\"ID\":\"US04329365;;95233\",\"rsmi\":\"Br[Br:14].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:15][cH:16]2)[cH:17][cH:18]1>ClC(Cl)(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]([CH2:13][Br:14])[cH:15][cH:16]2)[cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0coe0006a8ddkub6ohd9",
"routeId": "cmisc0cob0004a8ddkkdtfwb9",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0cod0005a8ddzbc8b9ym",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0coe0007a8ddz0m86ibx",
"routeId": "cmisc0cob0004a8ddkkdtfwb9",
"moleculeId": "sfxonsvkku0d5wd0kjml8a9q",
"parentId": "cmisc0cod0005a8ddzbc8b9ym",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sfxonsvkku0d5wd0kjml8a9q",
"inchikey": "OCIIHACECRRKPN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
}