Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1
InChiKey
OXPXXIGNTIISGY-UHFFFAOYSA-N
Route Signature
a5edd27819dfb3c9e1466112a5fa21bb10fd436c8ef60c42396915c7e554e9b6
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_a3475f8df3eda475f398b3d8",
"signature": "a5edd27819dfb3c9e1466112a5fa21bb10fd436c8ef60c42396915c7e554e9b6",
"contentHash": "16a6a5d0d8562f970efdb8fa69b690ba6cb2ed3f83f97d9a5b681564d6cfc9a6",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_391c4ca2be4ce356c77d1231",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-00116",
"moleculeId": "sa_80eda10483697c83f7568f06",
"smiles": "CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_80eda10483697c83f7568f06",
"inchikey": "OXPXXIGNTIISGY-UHFFFAOYSA-N",
"smiles": "CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "140",
"routeId": "sa_a3475f8df3eda475f398b3d8",
"moleculeId": "sa_80eda10483697c83f7568f06",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "OXPXXIGNTIISGY-UHFFFAOYSA-N",
"smiles": "CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1"
},
"smiles": "CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1",
"reactionStepId": "sa_eba67b3d455c873f43e8e053",
"template": null,
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"molecule": {
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"inchikey": "DPOBVHMWIVCRDU-UHFFFAOYSA-N",
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},
"smiles": "CNCC1(c2nc(-c3ccccc3)cs2)CCOCC1",
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"template": null,
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"smiles": "NCC1(c2nc(-c3ccccc3)cs2)CCOCC1"
},
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}