Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O
InChiKey
GWCYPRRBSHGBIB-UHFFFAOYSA-N
Route Content Hash
279a72f7eb096300c74ac982d89f05603d299fd43bfbfe2cac0b395d064c8405
Route Signature
24deb33b8fa58c4402a2d84e9c7f712b3849064b2765a398579e22eb29e7f2fe
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": "cmisc09vw002f7qddtkl1jhu7",
"signature": "24deb33b8fa58c4402a2d84e9c7f712b3849064b2765a398579e22eb29e7f2fe",
"contentHash": "279a72f7eb096300c74ac982d89f05603d299fd43bfbfe2cac0b395d064c8405",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vw002e7qddw7e1gz86",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04803",
"moleculeId": "buksz7j5q05udn8ltlzmvzu3",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "buksz7j5q05udn8ltlzmvzu3",
"inchikey": "GWCYPRRBSHGBIB-UHFFFAOYSA-N",
"smiles": "COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vx002g7qdd44bgu0v6",
"routeId": "cmisc09vw002f7qddtkl1jhu7",
"moleculeId": "buksz7j5q05udn8ltlzmvzu3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08217069B2;0210;1209178\",\"rsmi\":\"CN(C)[CH:5]=[O:6].[CH3:1][O:2][c:3]1[cH:4][c:7]([Cl:8])[n:9][c:10]([CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1>C1CCOC1.CC(C)NC(C)C.O.Cl.[Li]CCCC.N>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[c:7]([Cl:8])[n:9][c:10]([CH2:11][O:12][Si:13]([CH3:14])([CH3:15])[C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20]1\"}",
"molecule": {
"id": "buksz7j5q05udn8ltlzmvzu3",
"inchikey": "GWCYPRRBSHGBIB-UHFFFAOYSA-N",
"smiles": "COc1cc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c1C=O"
},
"children": [
{
"id": "cmisc09vx002h7qddafqw2x58",
"routeId": "cmisc09vw002f7qddtkl1jhu7",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc09vx002g7qdd44bgu0v6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc09vx002i7qdde9sbrq54",
"routeId": "cmisc09vw002f7qddtkl1jhu7",
"moleculeId": "z7c16hz3lqbmji0b5upzmxrq",
"parentId": "cmisc09vx002g7qdd44bgu0v6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08217069B2;0210;1209177\",\"rsmi\":\"Cl[Si:8]([CH3:9])([CH3:10])[C:11]([CH3:12])([CH3:13])[CH3:14].[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][OH:7])[n:15][c:16]([Cl:17])[cH:18]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH2:6][O:7][Si:8]([CH3:9])([CH3:10])[C:11]([CH3:12])([CH3:13])[CH3:14])[n:15][c:16]([Cl:17])[cH:18]1\"}",
"molecule": {
"id": "z7c16hz3lqbmji0b5upzmxrq",
"inchikey": "JESHEYCICQAIBI-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nc(CO[Si](C)(C)C(C)(C)C)c1"
},
"children": [
{
"id": "cmisc09vx002j7qddcvgbuul0",
"routeId": "cmisc09vw002f7qddtkl1jhu7",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc09vx002i7qdde9sbrq54",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc09vy002k7qddqnt22ccf",
"routeId": "cmisc09vw002f7qddtkl1jhu7",
"moleculeId": "uxddcn64bpbebdjjc9pq1ur6",
"parentId": "cmisc09vx002i7qdde9sbrq54",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uxddcn64bpbebdjjc9pq1ur6",
"inchikey": "HZMTYOPQFBAVBI-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)nc(CO)c1"
},
"children": []
}
]
}
]
}
}