Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChiKey
XFJSBMXXKPHIIX-NOCHOARKSA-N
Route Content Hash
8ed35422104f127b18021dc5e9f52948514c22f7f1d01ea22d2adf9abc2ed560
Route Signature
c1744dc47826a1e24c99f7c351c161bc88ec34093e27d793cad4c338f21440c3
Synthesis route with 11 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsvt008kxvddcqffb2lh",
"signature": "c1744dc47826a1e24c99f7c351c161bc88ec34093e27d793cad4c338f21440c3",
"contentHash": "8ed35422104f127b18021dc5e9f52948514c22f7f1d01ea22d2adf9abc2ed560",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzsvt008jxvdda46kkav6",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-022/190",
"moleculeId": "zcro0v4zk64upcpy9ickchkf",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "XFJSBMXXKPHIIX-NOCHOARKSA-N",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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}