Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1
InChiKey
WOMSDXPGHHBLDJ-UHFFFAOYSA-N
Route Content Hash
0ee4d976ed4a39adaf7e8d960e219ab10414d3badff8fc465f2852deb00bd10b
Route Signature
eb5cc8f7aa15c1925abc33fef8e3a7ed61e174a1fc10fa5181950aefac6dadd5
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": "cmisc0a7s017y7qddfl91hbwv",
"signature": "eb5cc8f7aa15c1925abc33fef8e3a7ed61e174a1fc10fa5181950aefac6dadd5",
"contentHash": "0ee4d976ed4a39adaf7e8d960e219ab10414d3badff8fc465f2852deb00bd10b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7r017x7qddw9lb0l42",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05806",
"moleculeId": "tvyhgjt1hgjan6jvjhmg7gg5",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tvyhgjt1hgjan6jvjhmg7gg5",
"inchikey": "WOMSDXPGHHBLDJ-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7s017z7qddit0mupwt",
"routeId": "cmisc0a7s017y7qddfl91hbwv",
"moleculeId": "tvyhgjt1hgjan6jvjhmg7gg5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050038072A1;1017;229426\",\"rsmi\":\"O[CH2:5][c:4]1[c:3]([O:2][CH3:1])[c:30]([Br:31])[cH:29][c:27]([Br:28])[cH:26]1.[NH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25]1>CCN(C(C)C)C(C)C.Cl.ClCCl.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][N:6]2[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:25]2)[cH:26][c:27]([Br:28])[cH:29][c:30]1[Br:31]\"}",
"molecule": {
"id": "tvyhgjt1hgjan6jvjhmg7gg5",
"inchikey": "WOMSDXPGHHBLDJ-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1CN1CCC(=O)C(C(c2ccccc2)c2ccccc2)C1"
},
"children": [
{
"id": "cmisc0a7s01807qdd2fud14qk",
"routeId": "cmisc0a7s017y7qddfl91hbwv",
"moleculeId": "rqh1dkwvaxfl2dg4vd8txayn",
"parentId": "cmisc0a7s017z7qddit0mupwt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050038072A1;0991;229420\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]>C1CCOC1.CCO.CCOC(C)=O.O.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][OH:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]\"}",
"molecule": {
"id": "rqh1dkwvaxfl2dg4vd8txayn",
"inchikey": "BCQYUEFDIUBINC-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1CO"
},
"children": [
{
"id": "cmisc0a7s01827qddu8olmwt8",
"routeId": "cmisc0a7s017y7qddfl91hbwv",
"moleculeId": "oyy16vngtb4j6k3in5jegyr0",
"parentId": "cmisc0a7s01807qdd2fud14qk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050038072A1;0988;229419\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([Br:9])[cH:10][c:11]1[Br:12]\"}",
"molecule": {
"id": "oyy16vngtb4j6k3in5jegyr0",
"inchikey": "NJFNLMDSRHQQNR-UHFFFAOYSA-N",
"smiles": "COc1c(Br)cc(Br)cc1C=O"
},
"children": [
{
"id": "cmisc0a7t01837qdd9fcmkzey",
"routeId": "cmisc0a7s017y7qddfl91hbwv",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0a7s01827qddu8olmwt8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0a7t01847qddufcg8zb3",
"routeId": "cmisc0a7s017y7qddfl91hbwv",
"moleculeId": "ddxf15wl04t4c246zfveuiwl",
"parentId": "cmisc0a7s01827qddu8olmwt8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ddxf15wl04t4c246zfveuiwl",
"inchikey": "JHZOXYGFQMROFJ-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Br)cc(Br)c1O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a7s01817qdddtvoz9fb",
"routeId": "cmisc0a7s017y7qddfl91hbwv",
"moleculeId": "ewm75q2yrbx0yqm8thf9p0i3",
"parentId": "cmisc0a7s017z7qddit0mupwt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ewm75q2yrbx0yqm8thf9p0i3",
"inchikey": "QQIYQMLCWKSFDN-UHFFFAOYSA-N",
"smiles": "O=C1CCNCC1C(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
}