Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(Oc2ccccc2)nc1N1CCOCC1
InChiKey
XNCCHYUSDMOHLT-UHFFFAOYSA-N
Route Content Hash
f8a3e7a76d11fb2be7b469c49b146a392e56698c102a54930eddcb6f3139d6c4
Route Signature
e48144a1c8bfe5880730fd2158889ab8928d7ce4269f364dc9c4bab216ab1ccc
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cq20059a8dd7yg8qezx",
"signature": "5827558748e100b20a32c12c114124f389b74cae0a953778c91278492fac4526",
"contentHash": "8fc3998d92305e89cd9d79f54d3b5be419e79ecb8ee68e27861f01d37125a273",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cq10056a8ddo3s9jsjm",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09162",
"moleculeId": "mw5shbs756kiqjdao8r64k26",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mw5shbs756kiqjdao8r64k26",
"inchikey": "XNCCHYUSDMOHLT-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Oc2ccccc2)nc1N1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cq2005aa8ddrpoaupmg",
"routeId": "cmisc0cq20059a8dd7yg8qezx",
"moleculeId": "mw5shbs756kiqjdao8r64k26",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04343802;;98482\",\"rsmi\":\"Br[c:5]1[cH:4][n:3][c:2]([NH2:1])[c:14]([N:15]2[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2)[n:13]1.[OH:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>[Na+]>[NH2:1][c:2]1[n:3][cH:4][c:5]([O:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][c:14]1[N:15]1[CH2:16][CH2:17][O:18][CH2:19][CH2:20]1\"}",
"molecule": {
"id": "mw5shbs756kiqjdao8r64k26",
"inchikey": "XNCCHYUSDMOHLT-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Oc2ccccc2)nc1N1CCOCC1"
},
"children": [
{
"id": "cmisc0cq2005ba8dd1rr4sbud",
"routeId": "cmisc0cq20059a8dd7yg8qezx",
"moleculeId": "cp2mu9anfe3jhmnljphohf84",
"parentId": "cmisc0cq2005aa8ddrpoaupmg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cp2mu9anfe3jhmnljphohf84",
"inchikey": "CWVGSOUZYXNHLF-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1N1CCOCC1"
},
"children": []
},
{
"id": "cmisc0cq2005ca8dd7lsrfstd",
"routeId": "cmisc0cq20059a8dd7yg8qezx",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisc0cq2005aa8ddrpoaupmg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
}