Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1
InChiKey
HNMBLEOGMKDGJU-QWRGUYRKSA-N
Route Content Hash
02006bd22e16291e68f49bd6c160cb9fea428daaaeea36357a2b72ba8a14ec9b
Route Signature
eb7a2422a4bac17d39823da7417e470093ba66a386d201a9ec6a35f40bf65b26
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt5n01cfxvdd24tmtc1r",
"signature": "eb7a2422a4bac17d39823da7417e470093ba66a386d201a9ec6a35f40bf65b26",
"contentHash": "02006bd22e16291e68f49bd6c160cb9fea428daaaeea36357a2b72ba8a14ec9b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt5m01cexvddi1jf2bqk",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-115/190",
"moleculeId": "maqt4oscnza9hc7waiy1vwed",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "maqt4oscnza9hc7waiy1vwed",
"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt5n01cgxvddf2a7ec6o",
"routeId": "cmisbzt5n01cfxvdd24tmtc1r",
"moleculeId": "maqt4oscnza9hc7waiy1vwed",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"children": [
{
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},
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},
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},
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"smiles": "CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1"
},
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{
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},
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{
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{
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]
},
{
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"molecule": {
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"smiles": "[O-][I+2]([O-])[O-]"
},
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}
]
}
]
}
}