Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1
InChiKey
GFTRRFZEDDIPRT-RXTYADHFSA-N
Route Content Hash
880b02df7bf6ae90d6cbd4b830190a23e5ab6986c0bfc3533e6c8c723cdbb055
Route Signature
67d7bbd1dfe48e6e7d5be0f99284700efba6292a375356c82fbd1dc5bd0e1996
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7d01l1xvddl2m9kry0",
"signature": "67d7bbd1dfe48e6e7d5be0f99284700efba6292a375356c82fbd1dc5bd0e1996",
"contentHash": "880b02df7bf6ae90d6cbd4b830190a23e5ab6986c0bfc3533e6c8c723cdbb055",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzt7d01l0xvddxffwnjq9",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-135/190",
"moleculeId": "ir3qctoyu03lkw1po4o1och0",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ir3qctoyu03lkw1po4o1och0",
"inchikey": "GFTRRFZEDDIPRT-RXTYADHFSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt7d01l2xvdd63gh7n0d",
"routeId": "cmisbzt7d01l1xvddl2m9kry0",
"moleculeId": "ir3qctoyu03lkw1po4o1och0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "GFTRRFZEDDIPRT-RXTYADHFSA-N",
"smiles": "C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(C)(C)N1"
},
"children": [
{
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},
"children": [
{
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"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
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},
{
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},
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"smiles": "COc1ccc(CN2[C@H]([C@H](C)O)CC(=O)CC2(C)C)cc1"
},
"children": [
{
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},
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{
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"molecule": {
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"smiles": "CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F"
},
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}
]
},
{
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"metadata": "{}",
"molecule": {
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"smiles": "COc1ccc(C/N=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1"
},
"children": [
{
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"molecule": {
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"inchikey": "IDPURXSQCKYKIJ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN)cc1"
},
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},
{
"id": "cmisbzt7f01lcxvddbzy17wf9",
"routeId": "cmisbzt7d01l1xvddl2m9kry0",
"moleculeId": "r558qg2nsmiah0qr7ec4y2mi",
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"smiles": "C[C@@H](C=O)O[Si](C)(C)C(C)(C)C"
},
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}
]
}
]
}
]
}
]
}
]
}
}