Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Brc1cnc(Nc2ccc(-n3ccnc3)cc2)c2nccn12
InChiKey
ZAKXSCVPSCUESO-UHFFFAOYSA-N
Route Content Hash
df845e54c4dd6973bec6aafc3e2a3081c5a3d3f14f155d7c65782936f8568b50
Route Signature
ead92d6e604c91bd7b816e83027c5f991d6e0863623772d275d605cbcc26fcef
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": "cmisbzzt600l419ddjthreddg",
"signature": "ead92d6e604c91bd7b816e83027c5f991d6e0863623772d275d605cbcc26fcef",
"contentHash": "df845e54c4dd6973bec6aafc3e2a3081c5a3d3f14f155d7c65782936f8568b50",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0csg00d0a8ddtu525czm",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07369",
"moleculeId": "gvlbo6p2na6lk5072rnhngiy",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gvlbo6p2na6lk5072rnhngiy",
"inchikey": "ZAKXSCVPSCUESO-UHFFFAOYSA-N",
"smiles": "Brc1cnc(Nc2ccc(-n3ccnc3)cc2)c2nccn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzt700l519ddeesdcd16",
"routeId": "cmisbzzt600l419ddjthreddg",
"moleculeId": "gvlbo6p2na6lk5072rnhngiy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070281943A1;0579;524227\",\"rsmi\":\"Br[c:5]1[n:4][cH:3][c:2]([Br:1])[n:22]2[c:18]1[n:19][cH:20][cH:21]2.[NH2:6][c:7]1[cH:8][cH:9][c:10](-[n:11]2[cH:12][cH:13][n:14][cH:15]2)[cH:16][cH:17]1>CC(C)(C)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(NCc1ccc(O)cc1)c1ccc(Nc2ncc(-c3cn[nH]c3)n3ccnc23)cc1.[Na+].[Pd].[Pd]>[Br:1][c:2]1[cH:3][n:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10](-[n:11]3[cH:12][cH:13][n:14][cH:15]3)[cH:16][cH:17]2)[c:18]2[n:19][cH:20][cH:21][n:22]12\"}",
"molecule": {
"id": "gvlbo6p2na6lk5072rnhngiy",
"inchikey": "ZAKXSCVPSCUESO-UHFFFAOYSA-N",
"smiles": "Brc1cnc(Nc2ccc(-n3ccnc3)cc2)c2nccn12"
},
"children": [
{
"id": "cmisbzzt700l619dd297wmgcd",
"routeId": "cmisbzzt600l419ddjthreddg",
"moleculeId": "ggmi24p9bx68qd6jc0k715gt",
"parentId": "cmisbzzt700l519ddeesdcd16",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070281943A1;0471;524193\",\"rsmi\":\"CCO[CH:9](OCC)[CH2:10]Br.[Br:1][c:2]1[cH:3][n:4][c:5]([Br:6])[c:7]([NH2:8])[n:11]1>Br.CC(C)O>[Br:1][c:2]1[cH:3][n:4][c:5]([Br:6])[c:7]2[n:8][cH:9][cH:10][n:11]12\"}",
"molecule": {
"id": "ggmi24p9bx68qd6jc0k715gt",
"inchikey": "OVORGAZVJJAIEH-UHFFFAOYSA-N",
"smiles": "Brc1ncc(Br)n2ccnc12"
},
"children": [
{
"id": "cmisbzzt700l819ddlw2mfm89",
"routeId": "cmisbzzt600l419ddjthreddg",
"moleculeId": "ii8kls5kycbg0n7ipyhaym9m",
"parentId": "cmisbzzt700l619dd297wmgcd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ii8kls5kycbg0n7ipyhaym9m",
"inchikey": "LILXDMFJXYAKMK-UHFFFAOYSA-N",
"smiles": "CCOC(CBr)OCC"
},
"children": []
},
{
"id": "cmisbzzt700l919dd5cmatbpr",
"routeId": "cmisbzzt600l419ddjthreddg",
"moleculeId": "d8c0t7qih6tdo8yh1152ma3p",
"parentId": "cmisbzzt700l619dd297wmgcd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d8c0t7qih6tdo8yh1152ma3p",
"inchikey": "ZEDFFSRZLCREEN-UHFFFAOYSA-N",
"smiles": "Nc1nc(Br)cnc1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzt700l719ddeuwuegcq",
"routeId": "cmisbzzt600l419ddjthreddg",
"moleculeId": "h168p4knnbag6d9gs9w0yduf",
"parentId": "cmisbzzt700l519ddeesdcd16",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h168p4knnbag6d9gs9w0yduf",
"inchikey": "LVOASPZGXNAHJI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(-n2ccnc2)cc1"
},
"children": []
}
]
}
}