Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)C1CC(=O)C1
InChiKey
DUGBXGJNDWCDTG-UHFFFAOYSA-N
Route Content Hash
35ecd039a3755a20654b362cab76fe5f4adb1c7997e56c1512e84178e8b5e501
Route Signature
4d781eb7e0a2e0608824a8b12c774a67f4eb9a3ec3a75dd2263023e7cbcf66cd
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": "cmisc0a1400jr7qddvuuu8g4o",
"signature": "4d781eb7e0a2e0608824a8b12c774a67f4eb9a3ec3a75dd2263023e7cbcf66cd",
"contentHash": "35ecd039a3755a20654b362cab76fe5f4adb1c7997e56c1512e84178e8b5e501",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a1400jq7qddf4ujjt7c",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09332",
"moleculeId": "c3zym8enq6v4b42uinx0hid1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c3zym8enq6v4b42uinx0hid1",
"inchikey": "DUGBXGJNDWCDTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1500js7qddinubz0n1",
"routeId": "cmisc0a1400jr7qddvuuu8g4o",
"moleculeId": "c3zym8enq6v4b42uinx0hid1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225267A1;0601;500554\",\"rsmi\":\"Cl[C:9]1(Cl)[CH:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][C:7]1=[O:8]>[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][C:7](=[O:8])[CH2:9]1\"}",
"molecule": {
"id": "c3zym8enq6v4b42uinx0hid1",
"inchikey": "DUGBXGJNDWCDTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CC(=O)C1"
},
"children": [
{
"id": "cmisc0a1500jt7qdd5620n71k",
"routeId": "cmisc0a1400jr7qddvuuu8g4o",
"moleculeId": "jbxo0wlp1cnu2y11butin25g",
"parentId": "cmisc0a1500js7qddinubz0n1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225267A1;0599;500553\",\"rsmi\":\"Cl[C:7](=[O:8])[C:9](Cl)([Cl:10])[Cl:11].[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]=[CH2:6]>CCOCC.COCCOC.[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][C:7](=[O:8])[C:9]1([Cl:10])[Cl:11]\"}",
"molecule": {
"id": "jbxo0wlp1cnu2y11butin25g",
"inchikey": "KOOCUNYPYGKXLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CC(=O)C1(Cl)Cl"
},
"children": [
{
"id": "cmisc0a1500ju7qddun0qjo11",
"routeId": "cmisc0a1400jr7qddvuuu8g4o",
"moleculeId": "l71o1cq2nhpg6gwrkliee2ki",
"parentId": "cmisc0a1500jt7qdd5620n71k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l71o1cq2nhpg6gwrkliee2ki",
"inchikey": "PKXHXOTZMFCXSH-UHFFFAOYSA-N",
"smiles": "C=CC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0a1500jv7qddd3sfugvt",
"routeId": "cmisc0a1400jr7qddvuuu8g4o",
"moleculeId": "e3jj3itt0bb0tkjbmxbe77pk",
"parentId": "cmisc0a1500jt7qdd5620n71k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e3jj3itt0bb0tkjbmxbe77pk",
"inchikey": "PVFOMCVHYWHZJE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}