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
0761474290a71627fbfc40636cf80bb3fb1a42491610f4a29ca2b6f5068a5333
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ad885dc81e2a1fee66bbb6b6",
"signature": "0761474290a71627fbfc40636cf80bb3fb1a42491610f4a29ca2b6f5068a5333",
"contentHash": "a79b01081ce833448df84d4be2efe1ea156cf30d1342ffb41def505f3f3194a8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_9917241dd9cb59cce926b0fd",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-163/190",
"moleculeId": "sa_ade6918d7f33006b1736a99a",
"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",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_ade6918d7f33006b1736a99a",
"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": "20114",
"routeId": "sa_ad885dc81e2a1fee66bbb6b6",
"moleculeId": "sa_ade6918d7f33006b1736a99a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ade6918d7f33006b1736a99a",
"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"
},
"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",
"reactionStepId": "sa_45af17dcae579066b45d9679",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_45af17dcae579066b45d9679",
"reactionHash": "f1e849a14fd02ccd4cff37e7bd219ab89253acaed62f1aad44cb36983c3317ee"
},
"children": [
{
"id": "20115",
"routeId": "sa_ad885dc81e2a1fee66bbb6b6",
"moleculeId": "sa_35f4c1f41476e406d16e9e06",
"parentId": "20114",
"isLeaf": false,
"molecule": {
"id": "sa_35f4c1f41476e406d16e9e06",
"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"
},
"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",
"reactionStepId": "sa_a893d1a0796d920212a803bd",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a893d1a0796d920212a803bd",
"reactionHash": "0f4e4ce54e17eb4edd8f694602e7a0dfe7dc53823f39fc7a640c1e75ee04e555"
},
"children": [
{
"id": "20116",
"routeId": "sa_ad885dc81e2a1fee66bbb6b6",
"moleculeId": "sa_c65446dc8997dfeb240c2531",
"parentId": "20115",
"isLeaf": true,
"molecule": {
"id": "sa_c65446dc8997dfeb240c2531",
"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"
},
"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",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}