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(OCC(C)(C)O)c1
InChiKey
VHSIEYYFBUUDJV-NOCHOARKSA-N
Route Signature
fbe53b8de8d7a582b3357eda2e43917012b6a01e64c3d0ce3a375d9d9d68bbea
Synthesis route with 11 steps (convergent)
Route tree structure (JSON format)
{
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"signature": "fbe53b8de8d7a582b3357eda2e43917012b6a01e64c3d0ce3a375d9d9d68bbea",
"length": 11,
"isConvergent": true
},
"target": {
"id": "cmisbzsyh00idxvdduhk62dv6",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-044/190",
"moleculeId": "gg5wmy20rb28we96nk9li9of",
"routeLength": 11,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
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"parentId": null,
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"isLeaf": false,
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