Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(CN)c1F
InChiKey
QHYXUBYSAOZUJF-UHFFFAOYSA-N
Route Signature
ea3c92b6cac6131f636301cb5254bae95f304209fde1df721bdd7979b72141c1
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d8c4d4646b7be4f8119a19f4",
"signature": "ea3c92b6cac6131f636301cb5254bae95f304209fde1df721bdd7979b72141c1",
"contentHash": "b5d94f7ad39f27cbc2e671a8bff05b7e66f827c1c12639201eee1b7b7b0bfe41",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_45ff0fbf41d62e30431a3ee2",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09941",
"moleculeId": "sa_3dcb8a455a8da4404a2f1dd1",
"smiles": "COc1cccc(CN)c1F",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3dcb8a455a8da4404a2f1dd1",
"inchikey": "QHYXUBYSAOZUJF-UHFFFAOYSA-N",
"smiles": "COc1cccc(CN)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9150",
"routeId": "sa_d8c4d4646b7be4f8119a19f4",
"moleculeId": "sa_3dcb8a455a8da4404a2f1dd1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3dcb8a455a8da4404a2f1dd1",
"inchikey": "QHYXUBYSAOZUJF-UHFFFAOYSA-N",
"smiles": "COc1cccc(CN)c1F"
},
"smiles": "COc1cccc(CN)c1F",
"reactionStepId": "sa_75e4dfa506ba28e5d14783c7",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_75e4dfa506ba28e5d14783c7",
"reactionHash": "ee2dd98849a3d0f42fd533ce24cec191f188bac4d36cf2a176bf896e9873810d"
},
"children": [
{
"id": "9151",
"routeId": "sa_d8c4d4646b7be4f8119a19f4",
"moleculeId": "sa_208face5aa43dac3a5a37fb2",
"parentId": "9150",
"isLeaf": false,
"molecule": {
"id": "sa_208face5aa43dac3a5a37fb2",
"inchikey": "KQCJAGKSZAVVOS-UHFFFAOYSA-N",
"smiles": "COc1cccc(C=NO)c1F"
},
"smiles": "COc1cccc(C=NO)c1F",
"reactionStepId": "sa_bbda23787d45c3427391d4f9",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_bbda23787d45c3427391d4f9",
"reactionHash": "b4fab90728e5acb35a4bbdf2f9f91b77a0d11ce8371413be2aacbf88d73dd3e0"
},
"children": [
{
"id": "9152",
"routeId": "sa_d8c4d4646b7be4f8119a19f4",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "9151",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9153",
"routeId": "sa_d8c4d4646b7be4f8119a19f4",
"moleculeId": "sa_d9feefd738617d3fc93ce3c0",
"parentId": "9151",
"isLeaf": true,
"molecule": {
"id": "sa_d9feefd738617d3fc93ce3c0",
"inchikey": "LIHCOUDNHILORI-UHFFFAOYSA-N",
"smiles": "COc1cccc(C=O)c1F"
},
"smiles": "COc1cccc(C=O)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}