Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1
InChiKey
IAXHICMIBFBGJF-UHFFFAOYSA-N
Route Content Hash
b30ac71ee68a1f1561db797f8fe4a181feca1614d670983ba87f22d264f38bb4
Route Signature
6f5c940a2557631d8e987f8e8b01e0210ebd60eae9fe5c7a7731754dbdb3fd43
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": "cmisc09zy00fv7qddrujgyoki",
"signature": "6f5c940a2557631d8e987f8e8b01e0210ebd60eae9fe5c7a7731754dbdb3fd43",
"contentHash": "b30ac71ee68a1f1561db797f8fe4a181feca1614d670983ba87f22d264f38bb4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zy00fu7qddustj1nej",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09965",
"moleculeId": "mckahcuvw2en7jycq5jtjzlg",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mckahcuvw2en7jycq5jtjzlg",
"inchikey": "IAXHICMIBFBGJF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zy00fw7qdd235vv6jf",
"routeId": "cmisc09zy00fv7qddrujgyoki",
"moleculeId": "mckahcuvw2en7jycq5jtjzlg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152316A1;0281;1073809\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:24][c:23]2[c:18]1[n:19][cH:20][cH:21][cH:22]2.[NH2:14][CH:15]1[CH2:16][CH2:17]1>CO.ClCCl.O=S(=O)(O)O.B.[Mg+2].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][NH:14][CH:15]2[CH2:16][CH2:17]2)[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[cH:24]1\"}",
"molecule": {
"id": "mckahcuvw2en7jycq5jtjzlg",
"inchikey": "IAXHICMIBFBGJF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1"
},
"children": [
{
"id": "cmisc09zz00fx7qdd28qig8en",
"routeId": "cmisc09zy00fv7qddrujgyoki",
"moleculeId": "uiepdjuqb82rs3cgl67gez7i",
"parentId": "cmisc09zy00fw7qdd235vv6jf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110152316A1;0280;1073808\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:21][c:20]2[c:15]1[n:16][cH:17][cH:18][cH:19]2.CN(C)[CH:13]=[O:14]>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH:13]=[O:14])[c:15]2[n:16][cH:17][cH:18][cH:19][c:20]2[cH:21]1\"}",
"molecule": {
"id": "uiepdjuqb82rs3cgl67gez7i",
"inchikey": "FSGZYMWLXQNBGI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(C=O)c2ncccc2c1"
},
"children": [
{
"id": "cmisc09zz00fz7qddv9ah6elb",
"routeId": "cmisc09zy00fv7qddrujgyoki",
"moleculeId": "e1kd6l0en2a49lbne72glzis",
"parentId": "cmisc09zz00fx7qdd28qig8en",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e1kd6l0en2a49lbne72glzis",
"inchikey": "VCGWKCCFTWRBNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)c2ncccc2c1"
},
"children": []
},
{
"id": "cmisc09zz00g07qddh4i1vk4u",
"routeId": "cmisc09zy00fv7qddrujgyoki",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc09zz00fx7qdd28qig8en",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
},
{
"id": "cmisc09zz00fy7qddw1zbotaz",
"routeId": "cmisc09zy00fv7qddrujgyoki",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc09zy00fw7qdd235vv6jf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
}