Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1
InChiKey
OYKRRHDPGCNYMY-UHFFFAOYSA-N
Route Signature
43e334c42df5f91d1c1f5c8d36dbe2b2e80f1dc7bda7c2c23c1660a79c5ba45e
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cq9005ua8ddrjtz5jfa",
"signature": "ef777eb1e565defde96ef84c2b5bde810ee9de3d8579803116b0094fde21edf6",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cq8005ra8dd8n9wyih7",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08709",
"moleculeId": "qe925zi8und5viwgennsxjua",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qe925zi8und5viwgennsxjua",
"inchikey": "OYKRRHDPGCNYMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cq9005va8ddv0ztuw73",
"routeId": "cmisc0cq9005ua8ddrjtz5jfa",
"moleculeId": "qe925zi8und5viwgennsxjua",
"parentId": null,
"reactionStepId": "gtz7oo1wugmf52qmt2d17ing",
"isLeaf": false,
"molecule": {
"id": "qe925zi8und5viwgennsxjua",
"inchikey": "OYKRRHDPGCNYMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1"
},
"reactionStep": {
"id": "gtz7oo1wugmf52qmt2d17ing",
"reactionHash": "eb7fff08e0004dda05d13d3e190695a59f7e692212bfd3769134d1bbaf29b434",
"template": null,
"metadata": "{\"ID\":\"US05314900;;295310\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:20][cH:19]1)(=[O:7])=[O:8].[OH:9][CH2:10][c:11]1[cH:12][c:13]([Cl:14])[c:15]([F:16])[cH:17][cH:18]1>C1CCOC1.Cl.[HH].[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][c:11]2[cH:12][c:13]([Cl:14])[c:15]([F:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc0cq9005wa8ddtmppu4as",
"routeId": "cmisc0cq9005ua8ddrjtz5jfa",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc0cq9005va8ddv0ztuw73",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0cq9005xa8ddn1n2j7ct",
"routeId": "cmisc0cq9005ua8ddrjtz5jfa",
"moleculeId": "fn671dp4c9576cf786dy8ygu",
"parentId": "cmisc0cq9005va8ddv0ztuw73",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fn671dp4c9576cf786dy8ygu",
"inchikey": "KRQHBUXUXOPOON-UHFFFAOYSA-N",
"smiles": "OCc1ccc(F)c(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
}