Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OC1CCC2C(CO)CCC12
InChiKey
NFFWAUONZFDLNM-UHFFFAOYSA-N
Route Content Hash
6e208b796cfb6eb7dea41477e43171a526f5d10eb67995ca1758437cadb3c08e
Route Signature
1549e797eb18ec41c91ed40a85f9b13be8da328c2cbd9985ba530ec995f91b70
Synthesis route with 6 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztbo0262xvddm3rfzgfn",
"signature": "1549e797eb18ec41c91ed40a85f9b13be8da328c2cbd9985ba530ec995f91b70",
"contentHash": "6e208b796cfb6eb7dea41477e43171a526f5d10eb67995ca1758437cadb3c08e",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbztbo0261xvddw6lw56ou",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-183/190",
"moleculeId": "hl2q7xrqg6stn5mqix68tpzb",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "hl2q7xrqg6stn5mqix68tpzb",
"inchikey": "NFFWAUONZFDLNM-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztbp0263xvddxsg8loc3",
"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "hl2q7xrqg6stn5mqix68tpzb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "NFFWAUONZFDLNM-UHFFFAOYSA-N",
"smiles": "CC(=O)OC1CCC2C(CO)CCC12"
},
"children": [
{
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"metadata": "{}",
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"smiles": "CC(=O)OC1CCC2C(C(=O)O)CCC12"
},
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"smiles": "CC(=O)OC1CCC2CC(=O)CCC21"
},
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"inchikey": "CZKVJWJIZCCNKK-UHFFFAOYSA-N",
"smiles": "COC1=CCC2C(CCC2OC(C)=O)C1"
},
"children": [
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"smiles": "CC(=O)OC(C)=O"
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{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
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}
]
},
{
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"smiles": "COC1=CCC2C(O)CCC2C1"
},
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"smiles": "COC1=CCC2C(=O)CCC2C1"
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"molecule": {
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"smiles": "C=CC(=C)OC"
},
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},
{
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"molecule": {
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"smiles": "O=C1C=CCC1"
},
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}
]
}
]
}
]
}
]
},
{
"id": "cmisbztbq0266xvddemt3hjl2",
"routeId": "cmisbztbo0262xvddm3rfzgfn",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbztbp0264xvdd4wv52cz5",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}