Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O
InChiKey
UWBCRCWQOAUIAM-UHFFFAOYSA-N
Route Signature
17c4eef4d2d475641ea8ed5ac36991896960a7ee44ce7de17be0855ae512d013
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f52df74083a0c1d6ba961e7d",
"signature": "17c4eef4d2d475641ea8ed5ac36991896960a7ee44ce7de17be0855ae512d013",
"contentHash": "501de7d9618883fd5948ff5b4eb0905f4c04040d5a09a7842d3a0c77aa36683c",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_38b6120f5567855f0736a1bf",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00011",
"moleculeId": "sa_7065cab8a7858147e2fe5925",
"smiles": "CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7065cab8a7858147e2fe5925",
"inchikey": "UWBCRCWQOAUIAM-UHFFFAOYSA-N",
"smiles": "CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17285",
"routeId": "sa_f52df74083a0c1d6ba961e7d",
"moleculeId": "sa_7065cab8a7858147e2fe5925",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "UWBCRCWQOAUIAM-UHFFFAOYSA-N",
"smiles": "CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"smiles": "CCOc1cn(-c2cccc(C(F)(F)F)c2)nc(-c2ccnn2-c2ccccc2)c1=O",
"reactionStepId": "sa_2d9c2147bc97efa16c1b6c71",
"template": null,
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"smiles": "CCI"
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{
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},
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"smiles": "NNc1ccccc1"
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{
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