Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChiKey
HRPZFXIQLCUONM-UHFFFAOYSA-N
Route Signature
cd32fb05734e4a5c56149ae9365cccb5ed64b6d4fa41a78168c2dc8bc26d07e1
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4488883ef8e773f911df2b26",
"signature": "cd32fb05734e4a5c56149ae9365cccb5ed64b6d4fa41a78168c2dc8bc26d07e1",
"contentHash": "f30074bab71076e83a374fa82fc00dd439a68a29f5e5ad9995318dc2449572d6",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_bff9c3fc6232946217bc4735",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00059",
"moleculeId": "sa_1961252e2c259be925aa6020",
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1961252e2c259be925aa6020",
"inchikey": "HRPZFXIQLCUONM-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17519",
"routeId": "sa_4488883ef8e773f911df2b26",
"moleculeId": "sa_1961252e2c259be925aa6020",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "HRPZFXIQLCUONM-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O",
"reactionStepId": "sa_d4b1d079b8c93b1a09ef4904",
"template": null,
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"children": [
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"molecule": {
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"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(C(C)=O)c1=O"
},
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(C(C)=O)c1=O",
"reactionStepId": "sa_08c9f6d2704b8cbcb62233f4",
"template": null,
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"isLeaf": false,
"molecule": {
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"inchikey": "MVGURXVBHNAZGT-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(C(=O)N(C)OC)c1=O"
},
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(C(=O)N(C)OC)c1=O",
"reactionStepId": "sa_d2d03dd55fcea1023e86a710",
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"smiles": "CNOC"
},
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{
"id": "17523",
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"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(C(=O)O)c1=O"
},
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(C(=O)O)c1=O",
"reactionStepId": "sa_3133254a71d077ca448c7534",
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