Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O
InChiKey
MNRILDBPJABFON-UHFFFAOYSA-N
Route Content Hash
c600bbd59d18799e86e83e405f2f624d087814dbc22b9e5c06dd6d8187cc05db
Route Signature
020af31843e0c8272367293fc74dc7f12d3f2d7662ef658f884f03047f84b860
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": "cmisc09w5003c7qddsavduquw",
"signature": "020af31843e0c8272367293fc74dc7f12d3f2d7662ef658f884f03047f84b860",
"contentHash": "c600bbd59d18799e86e83e405f2f624d087814dbc22b9e5c06dd6d8187cc05db",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09w5003b7qdd8ym1qcol",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06838",
"moleculeId": "pptw0jl1mfpovzg4ql1zr3m2",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pptw0jl1mfpovzg4ql1zr3m2",
"inchikey": "MNRILDBPJABFON-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09w5003d7qdd3ak5kg2q",
"routeId": "cmisc09w5003c7qddsavduquw",
"moleculeId": "pptw0jl1mfpovzg4ql1zr3m2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140336383A1;0517;1612628\",\"rsmi\":\"CC[O:15][C:13]([CH2:12][N:11]=[C:9]=[O:10])=[O:14].[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[C:6](=[O:7])[CH2:8][C:16](=[O:17])[N:18]([CH2:19][CH:20]([CH3:21])[CH3:22])[C:23]1=[O:24]>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6](=[O:7])[c:8]([C:9](=[O:10])[NH:11][CH2:12][C:13](=[O:14])[OH:15])[c:16]([OH:17])[n:18]([CH2:19][CH:20]([CH3:21])[CH3:22])[c:23]1=[O:24]\"}",
"molecule": {
"id": "pptw0jl1mfpovzg4ql1zr3m2",
"inchikey": "MNRILDBPJABFON-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(O)c(C(=O)NCC(=O)O)c(=O)n(CC(C)C)c1=O"
},
"children": [
{
"id": "cmisc09w6003e7qddgj6uqu51",
"routeId": "cmisc09w5003c7qddsavduquw",
"moleculeId": "d8px7ii9k0inma29gylmizjl",
"parentId": "cmisc09w5003d7qdd3ak5kg2q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140336383A1;0516;1612627\",\"rsmi\":\"Cl[C:6](=[O:7])[CH2:8][C:9](Cl)=[O:10].[CH3:1][CH:2]([CH3:3])[CH2:4][NH:5][C:16]([NH:11][CH2:12][CH:13]([CH3:14])[CH3:15])=[O:17]>ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][N:5]1[C:6](=[O:7])[CH2:8][C:9](=[O:10])[N:11]([CH2:12][CH:13]([CH3:14])[CH3:15])[C:16]1=[O:17]\"}",
"molecule": {
"id": "d8px7ii9k0inma29gylmizjl",
"inchikey": "TZHJZSFHOAMFBG-UHFFFAOYSA-N",
"smiles": "CC(C)CN1C(=O)CC(=O)N(CC(C)C)C1=O"
},
"children": [
{
"id": "cmisc09w6003g7qddwxaiy27t",
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"moleculeId": "l6b1xsjtu8bntjpyzw7gcs4o",
"parentId": "cmisc09w6003e7qddgj6uqu51",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l6b1xsjtu8bntjpyzw7gcs4o",
"inchikey": "IFIDZFJWVZBCCV-UHFFFAOYSA-N",
"smiles": "CC(C)CNC(=O)NCC(C)C"
},
"children": []
},
{
"id": "cmisc09w7003h7qddg4abehrf",
"routeId": "cmisc09w5003c7qddsavduquw",
"moleculeId": "h8isg3zg8pgw3cl1h153m1y0",
"parentId": "cmisc09w6003e7qddgj6uqu51",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h8isg3zg8pgw3cl1h153m1y0",
"inchikey": "SXYFKXOFMCIXQW-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CC(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc09w6003f7qddqzx07660",
"routeId": "cmisc09w5003c7qddsavduquw",
"moleculeId": "a7z49om7b613zqu67lf1nd5g",
"parentId": "cmisc09w5003d7qdd3ak5kg2q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a7z49om7b613zqu67lf1nd5g",
"inchikey": "DUVOZUPPHBRJJO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CN=C=O"
},
"children": []
}
]
}
}