Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1
InChiKey
WFZSFGLZGJBMHR-UHFFFAOYSA-N
Route Content Hash
a29de943d049041e59733981e20e61476bad26e9de42b8918667e9f72f5e73c5
Route Signature
e6d7800e68b50108c76c77c0a34e604ae8cd17bcec6d1e8435d626a7841db062
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": "cmisc002001i319ddt7knpmgr",
"signature": "e6d7800e68b50108c76c77c0a34e604ae8cd17bcec6d1e8435d626a7841db062",
"contentHash": "a29de943d049041e59733981e20e61476bad26e9de42b8918667e9f72f5e73c5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc002001i219ddgythpqsl",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03070",
"moleculeId": "wk7bp9d9lh5ljztuaqu95e65",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wk7bp9d9lh5ljztuaqu95e65",
"inchikey": "WFZSFGLZGJBMHR-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc002101i419ddxpyoakjv",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "wk7bp9d9lh5ljztuaqu95e65",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04226612;;72036\",\"rsmi\":\"Cl[C:5]([N:3]([O:2][CH3:1])[CH3:4])=[O:6].[NH2:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([N:13]2[CH2:14][CH2:15][O:16][C:17]2=[O:18])[cH:19][cH:20]1>CCN(CC)CC>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[NH:7][c:8]1[cH:9][c:10]([Cl:11])[c:12]([N:13]2[CH2:14][CH2:15][O:16][C:17]2=[O:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "wk7bp9d9lh5ljztuaqu95e65",
"inchikey": "WFZSFGLZGJBMHR-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Nc1ccc(N2CCOC2=O)c(Cl)c1"
},
"children": [
{
"id": "cmisc002101i519ddtiqhj1l7",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "gtkw6bfzzjlslw4ifx2ojaou",
"parentId": "cmisc002101i419ddxpyoakjv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gtkw6bfzzjlslw4ifx2ojaou",
"inchikey": "SHQJHXLWZDMQEJ-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc002101i619dd4zqylv9w",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "pwxyqs1j56spmur70w8jm139",
"parentId": "cmisc002101i419ddxpyoakjv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04226612;;72035\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([Cl:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][C:11]2=[O:12])[cH:13][cH:14]1>C1CCOC1.[H][H].[Pd]>[NH2:1][c:2]1[cH:3][c:4]([Cl:5])[c:6]([N:7]2[CH2:8][CH2:9][O:10][C:11]2=[O:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "pwxyqs1j56spmur70w8jm139",
"inchikey": "WHDXRQWSZBQUPI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCOC2=O)c(Cl)c1"
},
"children": [
{
"id": "cmisc002201i719ddttz6t88j",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "qg65c7su2rvpf77syuh0hlfs",
"parentId": "cmisc002101i619dd4zqylv9w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04226612;;72034\",\"rsmi\":\"Cl[CH2:5][CH2:4][O:3][C:2](=[O:1])[NH:6][c:7]1[c:8]([Cl:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1>CCO.CO.CO.[Na+]>[O:1]=[C:2]1[O:3][CH2:4][CH2:5][N:6]1[c:7]1[c:8]([Cl:9])[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "qg65c7su2rvpf77syuh0hlfs",
"inchikey": "HRSHOKBFGVUBTJ-UHFFFAOYSA-N",
"smiles": "O=C1OCCN1c1ccc([N+](=O)[O-])cc1Cl"
},
"children": [
{
"id": "cmisc002201i819ddj2cap887",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "hsa7hirxzqpg0uwbo5p3wqxa",
"parentId": "cmisc002201i719ddttz6t88j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04226612;;72033\",\"rsmi\":\"[O:1]=[C:2]=[N:3][c:4]1[c:5]([Cl:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1.[OH:14][CH2:15][CH2:16][Cl:17]>CCCCCC.CCOCC>[O:1]=[C:2]([NH:3][c:4]1[c:5]([Cl:6])[cH:7][c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13]1)[O:14][CH2:15][CH2:16][Cl:17]\"}",
"molecule": {
"id": "hsa7hirxzqpg0uwbo5p3wqxa",
"inchikey": "SHQBPTLHLKKABS-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccc([N+](=O)[O-])cc1Cl)OCCCl"
},
"children": [
{
"id": "cmisc002201i919dd04nyj2cz",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "zko43djyohvnd7nnq1l8bgxg",
"parentId": "cmisc002201i819ddj2cap887",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zko43djyohvnd7nnq1l8bgxg",
"inchikey": "POLDSAUWRJCSOK-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccc([N+](=O)[O-])cc1Cl"
},
"children": []
},
{
"id": "cmisc002201ia19ddgkplximh",
"routeId": "cmisc002001i319ddt7knpmgr",
"moleculeId": "sn8rrlyyxlezw9wh0pmdkpwq",
"parentId": "cmisc002201i819ddj2cap887",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sn8rrlyyxlezw9wh0pmdkpwq",
"inchikey": "SZIFAVKTNFCBPC-UHFFFAOYSA-N",
"smiles": "OCCCl"
},
"children": []
}
]
}
]
}
]
}
]
}
}