Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@H]2OC)nc1C(F)(F)F
InChiKey
DOIOCNOXQAJBEN-WDEREUQCSA-N
Route Signature
14543141b2ca429c14c9dbfffb9420eb505d0e9b6996a9b0426ad1ad9e697459
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8a01p7xvddu4viamau",
"signature": "14543141b2ca429c14c9dbfffb9420eb505d0e9b6996a9b0426ad1ad9e697459",
"length": 6,
"isConvergent": true
},
"target": {
"id": "cmisbzt8a01p6xvddir8fpfy3",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-146/190",
"moleculeId": "xh4f1bcxc0upqjvxf8es2fnw",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "xh4f1bcxc0upqjvxf8es2fnw",
"inchikey": "DOIOCNOXQAJBEN-WDEREUQCSA-N",
"smiles": "CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@H]2OC)nc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt8a01p7xvddu4viamau",
"moleculeId": "xh4f1bcxc0upqjvxf8es2fnw",
"parentId": null,
"reactionStepId": "pq0op6im78fumbdat9zru3dw",
"isLeaf": false,
"molecule": {
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"inchikey": "DOIOCNOXQAJBEN-WDEREUQCSA-N",
"smiles": "CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@H]2OC)nc1C(F)(F)F"
},
"reactionStep": {
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"reactionHash": "fe54d852b4ee5108a2b44246957164b11ec1b67484fbb35c87dd12dd0cdff582",
"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
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},
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"isLeaf": false,
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},
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},
{
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},
"reactionStep": {
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"children": [
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"isLeaf": true,
"molecule": {
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"smiles": "CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N"
},
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"children": []
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{
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"molecule": {
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"smiles": "O=C(Cl)OCc1ccccc1"
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]
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]
}
]
}
]
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{
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{
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{
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}