Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21
InChiKey
NAECDUFDXJDYAG-UHFFFAOYSA-N
Route Content Hash
3a34b61889121f770fe18c92c6e279f50a03d1a4aa0bc351daed188d0d458575
Route Signature
7675015b6507b1423085ac6b9b7a565efccd2271061c8b325c1c2fab32b4ce8f
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4x019jxvddgyhr596p",
"signature": "7675015b6507b1423085ac6b9b7a565efccd2271061c8b325c1c2fab32b4ce8f",
"contentHash": "3a34b61889121f770fe18c92c6e279f50a03d1a4aa0bc351daed188d0d458575",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt4x019ixvddtuhsezll",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-107/190",
"moleculeId": "iovohwlngpk1dccxt6fat6cq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "iovohwlngpk1dccxt6fat6cq",
"inchikey": "NAECDUFDXJDYAG-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt4x019jxvddgyhr596p",
"moleculeId": "iovohwlngpk1dccxt6fat6cq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "NAECDUFDXJDYAG-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C2(CNC(=O)c3cc4c(cc32)OCO4)c2ccccc21"
},
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"smiles": "CCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21"
},
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"smiles": "CCCCCN1C(=O)C(c2ccc3c(c2)OCO3)c2ccccc21"
},
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"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(O)c1cc2c(cc1O)OCO2"
},
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{
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"smiles": "Oc1ccc2c(c1)OCO2"
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{
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"molecule": {
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"smiles": "COC(=O)CBr"
},
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]
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]
}
]
},
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
}