Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2C(=O)CC[C@H]1c1cccc(F)c1F
InChiKey
MGTFJAYMAWIDJN-UGSOOPFHSA-N
Route Signature
d04e13f37e47857b7e474e7bdf4c4ae1294bda73fd086faf7e4e9d27b281a3e3
Synthesis route with 10 steps
Route tree structure (JSON format)
{
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"signature": "d04e13f37e47857b7e474e7bdf4c4ae1294bda73fd086faf7e4e9d27b281a3e3",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisbzsxp00fjxvddn3sb16js",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-038/190",
"moleculeId": "mkjpo3mpp6fzxmogdfzxpq1q",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "MGTFJAYMAWIDJN-UGSOOPFHSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2C(=O)CC[C@H]1c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "mkjpo3mpp6fzxmogdfzxpq1q",
"parentId": null,
"reactionStepId": "eing15xpb7ywenv77kq20rc1",
"isLeaf": false,
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"metadata": "{}"
},
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}