Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(Nc2ccccc2)ncc(Br)c1=O
InChiKey
OPRNXNMGBRMFNS-UHFFFAOYSA-N
Route Content Hash
9907a574fccdcfeb2b87f561800536cf9898789b98481ce1fb2011d47a33856b
Route Signature
bb89820d83fe2eb572c559cf179de1982a85c2689980742b8527ffe64ae9bf52
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc005s01vv19ddu46j5o6s",
"signature": "bb89820d83fe2eb572c559cf179de1982a85c2689980742b8527ffe64ae9bf52",
"contentHash": "9907a574fccdcfeb2b87f561800536cf9898789b98481ce1fb2011d47a33856b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc005s01vu19ddp9z3yuoc",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02947",
"moleculeId": "hidq5nlyv13orkzsm6bs27qt",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hidq5nlyv13orkzsm6bs27qt",
"inchikey": "OPRNXNMGBRMFNS-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2ccccc2)ncc(Br)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc005s01vw19ddi129t78q",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "hidq5nlyv13orkzsm6bs27qt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053931A1;0454;1022457\",\"rsmi\":\"Br[Br:6].[CH3:1][n:2]1[c:3](=[O:4])[cH:5][cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>CO.ClC(Cl)Cl>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([Br:6])[cH:7][n:8][c:9]1[NH:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "hidq5nlyv13orkzsm6bs27qt",
"inchikey": "OPRNXNMGBRMFNS-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2ccccc2)ncc(Br)c1=O"
},
"children": [
{
"id": "cmisc005t01vx19ddlxi4k649",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc005s01vw19ddi129t78q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc005t01vy19dd3hv1gy5e",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "vc0mj7bcdrwot7nfibg9t098",
"parentId": "cmisc005s01vw19ddi129t78q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053931A1;0453;1022456\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[cH:5][cH:6][n:7][c:8]1[NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>CN(C)C=O.[HH].[Li+]>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][cH:6][n:7][c:8]1[NH:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "vc0mj7bcdrwot7nfibg9t098",
"inchikey": "GESUBCATNLANQK-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2ccccc2)nccc1=O"
},
"children": [
{
"id": "cmisc005t01vz19ddl6f1bu9m",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc005t01vy19dd3hv1gy5e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc005t01w019dd300z91e8",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "yg0bu2lhj4khfkrxn0cgd8wy",
"parentId": "cmisc005t01vy19dd3hv1gy5e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053931A1;0452;1022455\",\"rsmi\":\"C[O:1][c:2]1[cH:3][cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1>Br.CC(=O)O.O.[Na+].O>[O:1]=[c:2]1[cH:3][cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[nH:14]1\"}",
"molecule": {
"id": "yg0bu2lhj4khfkrxn0cgd8wy",
"inchikey": "LUXZSFUVMDGVNE-UHFFFAOYSA-N",
"smiles": "O=c1ccnc(Nc2ccccc2)[nH]1"
},
"children": [
{
"id": "cmisc005t01w119ddpua9pfqo",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "zpvdsfkam97p6rhymr4jy7qb",
"parentId": "cmisc005t01w019dd300z91e8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053931A1;0451;1022454\",\"rsmi\":\"Cl[c:5]1[n:4][c:3]([O:2][CH3:1])[cH:15][cH:14][n:13]1.[NH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][O:2][c:3]1[n:4][c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "zpvdsfkam97p6rhymr4jy7qb",
"inchikey": "KLILZWRTRDCKGT-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Nc2ccccc2)n1"
},
"children": [
{
"id": "cmisc005t01w219ddwtxyi9rg",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "wul1e6mxpdrp9ymz36vv0g5o",
"parentId": "cmisc005t01w119ddpua9pfqo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wul1e6mxpdrp9ymz36vv0g5o",
"inchikey": "BDXYNMVQMBCTDB-UHFFFAOYSA-N",
"smiles": "COc1ccnc(Cl)n1"
},
"children": []
},
{
"id": "cmisc005t01w319ddke19q7el",
"routeId": "cmisc005s01vv19ddu46j5o6s",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisc005t01w119ddpua9pfqo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
]
}
}