Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(CN)c1F
InChiKey
QHYXUBYSAOZUJF-UHFFFAOYSA-N
Route Signature
647327cdfb0fc538ce24836216da567ec9f0c939580e23c190ce488391402dcb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzst00k119dd8igfbq51",
"signature": "647327cdfb0fc538ce24836216da567ec9f0c939580e23c190ce488391402dcb",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cs800cba8dduh9hj4z4",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"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,
"reactionStepId": "qeo02txm1swbub79i77tfcu4",
"isLeaf": false,
"molecule": {
"id": "txhpk3tlivbngnijd5m2649o",
"inchikey": "QHYXUBYSAOZUJF-UHFFFAOYSA-N",
"smiles": "COc1cccc(CN)c1F"
},
"reactionStep": {
"id": "qeo02txm1swbub79i77tfcu4",
"reactionHash": "ee2dd98849a3d0f42fd533ce24cec191f188bac4d36cf2a176bf896e9873810d",
"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]\"}"
},
"children": [
{
"id": "cmisbzzsu00k319ddxjaa9x8m",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "hdwk9eni5i9jdggdvlg8rgqu",
"parentId": "cmisbzzsu00k219ddzfd9re4s",
"reactionStepId": "jczl6o8wjw4u8ym31mupdmed",
"isLeaf": false,
"molecule": {
"id": "hdwk9eni5i9jdggdvlg8rgqu",
"inchikey": "KQCJAGKSZAVVOS-UHFFFAOYSA-N",
"smiles": "COc1cccc(C=NO)c1F"
},
"reactionStep": {
"id": "jczl6o8wjw4u8ym31mupdmed",
"reactionHash": "b4fab90728e5acb35a4bbdf2f9f91b77a0d11ce8371413be2aacbf88d73dd3e0",
"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]\"}"
},
"children": [
{
"id": "cmisbzzsu00k419ddyxaaptcq",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "a0vh3vt5ucmfe7f0wx6wpriy",
"parentId": "cmisbzzsu00k319ddxjaa9x8m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a0vh3vt5ucmfe7f0wx6wpriy",
"inchikey": "LIHCOUDNHILORI-UHFFFAOYSA-N",
"smiles": "COc1cccc(C=O)c1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzsv00k519ddinf04r4q",
"routeId": "cmisbzzst00k119dd8igfbq51",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzzsu00k319ddxjaa9x8m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}