Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O
InChiKey
YOKXYYQCLOILNJ-AKCHCHLHSA-N
Route Content Hash
4495b7005d6da377c71f53d36f7eac5287cbebf4f5ed7cac34d6c2a72ef9768f
Route Signature
577b75ca280bb12b3fab0f19c2ae4e228c067d64a6d29ef91699c09692f8fe61
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": "cmisbzsyw00kixvddl7p304t8",
"signature": "577b75ca280bb12b3fab0f19c2ae4e228c067d64a6d29ef91699c09692f8fe61",
"contentHash": "4495b7005d6da377c71f53d36f7eac5287cbebf4f5ed7cac34d6c2a72ef9768f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzsyw00khxvddpxqnmk0g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-048/190",
"moleculeId": "rgvdwflu84tegv7pgynj921l",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rgvdwflu84tegv7pgynj921l",
"inchikey": "YOKXYYQCLOILNJ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsyw00kjxvddp06m5txt",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "rgvdwflu84tegv7pgynj921l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rgvdwflu84tegv7pgynj921l",
"inchikey": "YOKXYYQCLOILNJ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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},
"children": [
{
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"molecule": {
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"smiles": "C=CCBr"
},
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},
{
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"moleculeId": "ao38al68zaiq23coorp855o0",
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},
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"molecule": {
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"smiles": "C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
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},
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},
"children": [
{
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"molecule": {
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"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
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},
{
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},
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}
]
},
{
"id": "cmisbzsyx00krxvdd4gwbxc07",
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"moleculeId": "nrydrfrxnziqt50w5m0aofwz",
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"isLeaf": true,
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"molecule": {
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"inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzsyx00koxvdd2a5uh78i",
"routeId": "cmisbzsyw00kixvddl7p304t8",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
"parentId": "cmisbzsyx00kmxvdd62g88l86",
"isLeaf": true,
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"molecule": {
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"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"children": []
}
]
}
]
}
]
}
}