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 Content Hash
c0e0706dd434f2beb51a0a46e8aa6e9e4938e1d0049335d245d6c2c6d5cf780a
Route Signature
43e334c42df5f91d1c1f5c8d36dbe2b2e80f1dc7bda7c2c23c1660a79c5ba45e
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": "cmisbzzpw009619ddy5ciihie",
"signature": "43e334c42df5f91d1c1f5c8d36dbe2b2e80f1dc7bda7c2c23c1660a79c5ba45e",
"contentHash": "c0e0706dd434f2beb51a0a46e8aa6e9e4938e1d0049335d245d6c2c6d5cf780a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzpw009519dd0wuuco7c",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisbzzpx009719ddwnmdigfy",
"routeId": "cmisbzzpw009619ddy5ciihie",
"moleculeId": "qe925zi8und5viwgennsxjua",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "qe925zi8und5viwgennsxjua",
"inchikey": "OYKRRHDPGCNYMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1"
},
"children": [
{
"id": "cmisbzzpx009819ddlp237znj",
"routeId": "cmisbzzpw009619ddy5ciihie",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisbzzpx009719ddwnmdigfy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"children": []
},
{
"id": "cmisbzzpx009919ddoomfh605",
"routeId": "cmisbzzpw009619ddy5ciihie",
"moleculeId": "fn671dp4c9576cf786dy8ygu",
"parentId": "cmisbzzpx009719ddwnmdigfy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05314900;;295309\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([Cl:6])[c:7]([F:8])[cH:9][cH:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([F:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "fn671dp4c9576cf786dy8ygu",
"inchikey": "KRQHBUXUXOPOON-UHFFFAOYSA-N",
"smiles": "OCc1ccc(F)c(Cl)c1"
},
"children": [
{
"id": "cmisbzzpx009a19ddp0wgl6b1",
"routeId": "cmisbzzpw009619ddy5ciihie",
"moleculeId": "crx99jtq8cjl731ugomlkgd7",
"parentId": "cmisbzzpx009919ddoomfh605",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "crx99jtq8cjl731ugomlkgd7",
"inchikey": "PKTSBFXIHLYGEY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(Cl)c1"
},
"children": []
}
]
}
]
}
}