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 Content Hash
fc79e8bccace54b025267e8f0be1d79af6ebb56c2d13fa409ada84d2893cd205
Route Signature
4f513c3e90cc5affb83bd5402b17fcba5869ba3fc64aecc5c3e678751eb484c5
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": "cmisbzzmt000219ddkpp6usxa",
"signature": "4f513c3e90cc5affb83bd5402b17fcba5869ba3fc64aecc5c3e678751eb484c5",
"contentHash": "fc79e8bccace54b025267e8f0be1d79af6ebb56c2d13fa409ada84d2893cd205",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzmt000119ddn2gl2tzf",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisbzzmv000319ddsu7ft6xv",
"routeId": "cmisbzzmt000219ddkpp6usxa",
"moleculeId": "lyqk9ktwt2i32swam0tm19ct",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "lyqk9ktwt2i32swam0tm19ct",
"inchikey": "SSXPQHKHXYDAHZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"children": [
{
"id": "cmisbzzmw000419ddkqgvxzlx",
"routeId": "cmisbzzmt000219ddkpp6usxa",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisbzzmv000319ddsu7ft6xv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisbzzmw000519dd7pyck6og",
"routeId": "cmisbzzmt000219ddkpp6usxa",
"moleculeId": "sfxonsvkku0d5wd0kjml8a9q",
"parentId": "cmisbzzmv000319ddsu7ft6xv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04329365;;95232\",\"rsmi\":\"F[c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:16][cH:17]1>CC(C)(C)O.CC(C)(C)O.[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "sfxonsvkku0d5wd0kjml8a9q",
"inchikey": "OCIIHACECRRKPN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"children": [
{
"id": "cmisbzzmw000619ddlc0vzjw1",
"routeId": "cmisbzzmt000219ddkpp6usxa",
"moleculeId": "n7etea5ibwddgelk2nvsylm2",
"parentId": "cmisbzzmw000519dd7pyck6og",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n7etea5ibwddgelk2nvsylm2",
"inchikey": "IWDCLRJOBJJRNH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(O)cc1"
},
"children": []
},
{
"id": "cmisbzzmx000719dd3c6q72h7",
"routeId": "cmisbzzmt000219ddkpp6usxa",
"moleculeId": "sn5luyro8wimwnbgngznddkw",
"parentId": "cmisbzzmw000519dd7pyck6og",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sn5luyro8wimwnbgngznddkw",
"inchikey": "WFQDTOYDVUWQMS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1"
},
"children": []
}
]
}
]
}
}