Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChiKey
AQGIQEWWSOXMFF-UHFFFAOYSA-N
Route Signature
4a0ed3c514676ed64277837c6e02793323596f8f202365d32b83a295b0080450
Synthesis route with 10 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5b9312a65cdb69cd4909a78e",
"signature": "4a0ed3c514676ed64277837c6e02793323596f8f202365d32b83a295b0080450",
"contentHash": "36dccc3ae6ba62760140971867ca2e3e5b899c09ab7a4d2612e3d5b0d00d2f8f",
"length": 10,
"isConvergent": false
},
"target": {
"id": "sa_2cbf6b59dc5d9fb306ebe088",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00017",
"moleculeId": "sa_cc2795af4b57f3bdb48876ca",
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21",
"routeLength": 10,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_cc2795af4b57f3bdb48876ca",
"inchikey": "AQGIQEWWSOXMFF-UHFFFAOYSA-N",
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17351",
"routeId": "sa_5b9312a65cdb69cd4909a78e",
"moleculeId": "sa_cc2795af4b57f3bdb48876ca",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "AQGIQEWWSOXMFF-UHFFFAOYSA-N",
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21"
},
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21",
"reactionStepId": "sa_5a1ebe54b6059ab4e85f582a",
"template": null,
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"smiles": "CC(C)CBr"
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{
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