Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(CN)c1F
InChiKey
QHYXUBYSAOZUJF-UHFFFAOYSA-N
Route Content Hash
80d718eda54976ee9d8614aa9dcd8af3bbf73e8adbc13a877ec16cbca0d9c76d
Route Signature
647327cdfb0fc538ce24836216da567ec9f0c939580e23c190ce488391402dcb
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzst00k119dd8igfbq51",
"signature": "647327cdfb0fc538ce24836216da567ec9f0c939580e23c190ce488391402dcb",
"contentHash": "80d718eda54976ee9d8614aa9dcd8af3bbf73e8adbc13a877ec16cbca0d9c76d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzst00k019ddxld55tr5",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09941",
"moleculeId": "txhpk3tlivbngnijd5m2649o",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "txhpk3tlivbngnijd5m2649o",
"inchikey": "QHYXUBYSAOZUJF-UHFFFAOYSA-N",
"smiles": "COc1cccc(CN)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzsu00k219ddzfd9re4s",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "txhpk3tlivbngnijd5m2649o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264583A1;0510;1933234\",\"rsmi\":\"O[N:9]=[CH:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:10]1[F:11]>CCO.[Pd]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH2:8][NH2:9])[c:10]1[F:11]\"}",
"molecule": {
"id": "txhpk3tlivbngnijd5m2649o",
"inchikey": "QHYXUBYSAOZUJF-UHFFFAOYSA-N",
"smiles": "COc1cccc(CN)c1F"
},
"children": [
{
"id": "cmisbzzsu00k319ddxjaa9x8m",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "hdwk9eni5i9jdggdvlg8rgqu",
"parentId": "cmisbzzsu00k219ddzfd9re4s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264583A1;0509;1933233\",\"rsmi\":\"O=[CH:8][c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[c:11]1[F:12].[NH2:9][OH:10]>CCO.Cl.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH:8]=[N:9][OH:10])[c:11]1[F:12]\"}",
"molecule": {
"id": "hdwk9eni5i9jdggdvlg8rgqu",
"inchikey": "KQCJAGKSZAVVOS-UHFFFAOYSA-N",
"smiles": "COc1cccc(C=NO)c1F"
},
"children": [
{
"id": "cmisbzzsu00k419ddyxaaptcq",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "a0vh3vt5ucmfe7f0wx6wpriy",
"parentId": "cmisbzzsu00k319ddxjaa9x8m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a0vh3vt5ucmfe7f0wx6wpriy",
"inchikey": "LIHCOUDNHILORI-UHFFFAOYSA-N",
"smiles": "COc1cccc(C=O)c1F"
},
"children": []
},
{
"id": "cmisbzzsv00k519ddinf04r4q",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzzsu00k319ddxjaa9x8m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}