Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nnco3)C[C@H]2CS1
InChiKey
VBXCGICXNVLUFX-XABDRZNLSA-N
Route Signature
17a2d106193b0ce5a30afb578a5d518c2d5e2b1cbff82e46150fd9bd8148b6cb
Synthesis route with 14 steps
Route tree structure (JSON format)
{
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"id": "cmisbzst7001sxvddw4uwxo8e",
"signature": "17a2d106193b0ce5a30afb578a5d518c2d5e2b1cbff82e46150fd9bd8148b6cb",
"length": 14,
"isConvergent": false
},
"target": {
"id": "cmisbzst7001rxvddijrzpu2p",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-005/190",
"moleculeId": "rpeq8wtpxc5789e9bz0yiibr",
"routeLength": 14,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "VBXCGICXNVLUFX-XABDRZNLSA-N",
"smiles": "NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3nnco3)C[C@H]2CS1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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"parentId": null,
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"isLeaf": false,
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}