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 Signature
eb049115acad5718ec250dc86386ebc25b987b42f67ebbb969570d4645648099
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzta301yqxvddmyjrgx9t",
"signature": "eb049115acad5718ec250dc86386ebc25b987b42f67ebbb969570d4645648099",
"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,
"reactionStepId": "apxn0jzrjks9tiz3yho6iq08",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "apxn0jzrjks9tiz3yho6iq08",
"reactionHash": "f1e849a14fd02ccd4cff37e7bd219ab89253acaed62f1aad44cb36983c3317ee",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzta301ysxvdda84u8ds6",
"routeId": "cmisbzta301yqxvddmyjrgx9t",
"moleculeId": "ab7hent2x9d01a9tdhsxvczz",
"parentId": "cmisbzta301yrxvddz74hjza8",
"reactionStepId": "xm16nx6hydle60fubwor0n17",
"isLeaf": false,
"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"
},
"reactionStep": {
"id": "xm16nx6hydle60fubwor0n17",
"reactionHash": "0f4e4ce54e17eb4edd8f694602e7a0dfe7dc53823f39fc7a640c1e75ee04e555",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzta301ytxvddhmgu0pa3",
"routeId": "cmisbzta301yqxvddmyjrgx9t",
"moleculeId": "r2ejhk8hrb0amcycgx9ob4ox",
"parentId": "cmisbzta301ysxvdda84u8ds6",
"reactionStepId": null,
"isLeaf": true,
"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"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}