Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2cnc(Br)cc21
InChiKey
ZDGQPGTXKSJCCT-UHFFFAOYSA-N
Route Content Hash
355d639ac3599135744948b0a4197338709549787a8c6df1aa39e1487e8a2352
Route Signature
0ddbc1164d00a95c577728f8846d8c0c15fed551fdd9d3e214394e3293fef8c6
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a74015c7qddc8zvt9r5",
"signature": "0ddbc1164d00a95c577728f8846d8c0c15fed551fdd9d3e214394e3293fef8c6",
"contentHash": "355d639ac3599135744948b0a4197338709549787a8c6df1aa39e1487e8a2352",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a74015b7qddec1q9640",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07963",
"moleculeId": "wf05vcfkxuqvrxxqqukdqp11",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wf05vcfkxuqvrxxqqukdqp11",
"inchikey": "ZDGQPGTXKSJCCT-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Br)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a74015d7qdd624dz2ev",
"routeId": "cmisc0a74015c7qddc8zvt9r5",
"moleculeId": "wf05vcfkxuqvrxxqqukdqp11",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040951A1;0273;1179088\",\"rsmi\":\"CCO[CH:3](OCC)OCC.[CH3:1][NH:2][c:6]1[c:5]([NH2:4])[cH:11][n:10][c:8]([Br:9])[cH:7]1>>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([Br:9])[n:10][cH:11]2\"}",
"molecule": {
"id": "wf05vcfkxuqvrxxqqukdqp11",
"inchikey": "ZDGQPGTXKSJCCT-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Br)cc21"
},
"children": [
{
"id": "cmisc0a74015e7qdddsqkp0bt",
"routeId": "cmisc0a74015c7qddc8zvt9r5",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc0a74015d7qdd624dz2ev",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
},
{
"id": "cmisc0a74015f7qddq5tkqebh",
"routeId": "cmisc0a74015c7qddc8zvt9r5",
"moleculeId": "y3g0rphpe31zsuw9hwvqytaw",
"parentId": "cmisc0a74015d7qdd624dz2ev",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040951A1;0272;1179087\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([NH:2][CH3:1])[cH:10][c:8]([Br:9])[n:7][cH:6]1>CC(=O)O.[Fe]>[CH3:1][NH:2][c:3]1[c:4]([NH2:5])[cH:6][n:7][c:8]([Br:9])[cH:10]1\"}",
"molecule": {
"id": "y3g0rphpe31zsuw9hwvqytaw",
"inchikey": "MNAFCHNZEMIAPI-UHFFFAOYSA-N",
"smiles": "CNc1cc(Br)ncc1N"
},
"children": [
{
"id": "cmisc0a75015g7qddvl6y1mrp",
"routeId": "cmisc0a74015c7qddc8zvt9r5",
"moleculeId": "yvhsf69928jou61xfs668e5t",
"parentId": "cmisc0a74015f7qddq5tkqebh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120040951A1;0271;1179086\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]([Br:6])[n:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12].[CH3:1][NH2:2]>C1CCOC1.Cl.[Na+]>[CH3:1][NH:2][c:3]1[cH:4][c:5]([Br:6])[n:7][cH:8][c:9]1[N+:10](=[O:11])[O-:12]\"}",
"molecule": {
"id": "yvhsf69928jou61xfs668e5t",
"inchikey": "DVJXGNPUDMVFRQ-UHFFFAOYSA-N",
"smiles": "CNc1cc(Br)ncc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0a75015h7qdd736y8x1g",
"routeId": "cmisc0a74015c7qddc8zvt9r5",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0a75015g7qddvl6y1mrp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0a75015i7qddmubwvq9a",
"routeId": "cmisc0a74015c7qddc8zvt9r5",
"moleculeId": "slounw2q657q2cyz8aouemui",
"parentId": "cmisc0a75015g7qddvl6y1mrp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "slounw2q657q2cyz8aouemui",
"inchikey": "RZZGFCFQBVRQSX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Br)cc1Br"
},
"children": []
}
]
}
]
}
]
}
}