Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C=CC1O)C(C)CC2OC
InChiKey
GXXIXRZBQGMHFI-UHFFFAOYSA-N
Route Content Hash
0d8b1b3a1795cbd90c85dc0231cbe90a68a11ea0a070c2e83c01116af0608a91
Route Signature
eb049115acad5718ec250dc86386ebc25b987b42f67ebbb969570d4645648099
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": "cmisbzta301yqxvddmyjrgx9t",
"signature": "eb049115acad5718ec250dc86386ebc25b987b42f67ebbb969570d4645648099",
"contentHash": "0d8b1b3a1795cbd90c85dc0231cbe90a68a11ea0a070c2e83c01116af0608a91",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzta301ypxvdd1u34v43b",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-163/190",
"moleculeId": "dhgt5vikaqnze8agx1y4lk92",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "dhgt5vikaqnze8agx1y4lk92",
"inchikey": "GXXIXRZBQGMHFI-UHFFFAOYSA-N",
"smiles": "C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C=CC1O)C(C)CC2OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzta301yrxvddz74hjza8",
"routeId": "cmisbzta301yqxvddmyjrgx9t",
"moleculeId": "dhgt5vikaqnze8agx1y4lk92",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "dhgt5vikaqnze8agx1y4lk92",
"inchikey": "GXXIXRZBQGMHFI-UHFFFAOYSA-N",
"smiles": "C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C=CC1O)C(C)CC2OC"
},
"children": [
{
"id": "cmisbzta301ysxvdda84u8ds6",
"routeId": "cmisbzta301yqxvddmyjrgx9t",
"moleculeId": "ab7hent2x9d01a9tdhsxvczz",
"parentId": "cmisbzta301yrxvddz74hjza8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ab7hent2x9d01a9tdhsxvczz",
"inchikey": "PLHJNIVKYISEQW-UHFFFAOYSA-N",
"smiles": "C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C=CC1=O)C(C)CC2OC"
},
"children": [
{
"id": "cmisbzta301ytxvddhmgu0pa3",
"routeId": "cmisbzta301yqxvddmyjrgx9t",
"moleculeId": "r2ejhk8hrb0amcycgx9ob4ox",
"parentId": "cmisbzta301ysxvdda84u8ds6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r2ejhk8hrb0amcycgx9ob4ox",
"inchikey": "QJJXYPPXXYFBGM-UHFFFAOYSA-N",
"smiles": "C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC"
},
"children": []
}
]
}
]
}
}