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 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzpn008f19ddnq45zm4a",
"signature": "e48144a1c8bfe5880730fd2158889ab8928d7ce4269f364dc9c4bab216ab1ccc",
"contentHash": "f8a3e7a76d11fb2be7b469c49b146a392e56698c102a54930eddcb6f3139d6c4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzpm008e19ddl3myuc3f",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09162",
"moleculeId": "mw5shbs756kiqjdao8r64k26",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mw5shbs756kiqjdao8r64k26",
"inchikey": "XNCCHYUSDMOHLT-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Oc2ccccc2)nc1N1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzpn008g19dd7su0xdab",
"routeId": "cmisbzzpn008f19ddnq45zm4a",
"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": "cmisbzzpn008h19ddizm3p3v4",
"routeId": "cmisbzzpn008f19ddnq45zm4a",
"moleculeId": "cp2mu9anfe3jhmnljphohf84",
"parentId": "cmisbzzpn008g19dd7su0xdab",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04343802;;98476\",\"rsmi\":\"Br[c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[n:7]1.[NH:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1>>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[n:7][c:8]1[N:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1\"}",
"molecule": {
"id": "cp2mu9anfe3jhmnljphohf84",
"inchikey": "CWVGSOUZYXNHLF-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1N1CCOCC1"
},
"children": [
{
"id": "cmisbzzpn008j19ddtj69njq6",
"routeId": "cmisbzzpn008f19ddnq45zm4a",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzzpn008h19ddizm3p3v4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzzpn008k19dd0ynnch1n",
"routeId": "cmisbzzpn008f19ddnq45zm4a",
"moleculeId": "fzmphd2w0oj0mtz5l983f65j",
"parentId": "cmisbzzpn008h19ddizm3p3v4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fzmphd2w0oj0mtz5l983f65j",
"inchikey": "DTLBKXRFWUERQN-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)nc1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzpn008i19ddz5h37svl",
"routeId": "cmisbzzpn008f19ddnq45zm4a",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisbzzpn008g19dd7su0xdab",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
}