Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCc1cc(Br)ccc1F
InChiKey
BQDWCKDKEQOOQT-UHFFFAOYSA-N
Route Signature
ec1abb2dbf929f1ebf9065287e967244f136a704d3c1e79f854bc877dd0bf3d3
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c5c32eccd6dcca623b861325",
"signature": "ec1abb2dbf929f1ebf9065287e967244f136a704d3c1e79f854bc877dd0bf3d3",
"contentHash": "82c79c44e32472037ea41ac0072e82aec68de09477458ed1f394366117ccedb9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_09e0083f1b74e3f0aac954cc",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07958",
"moleculeId": "sa_379dfbb055767df40be5c08d",
"smiles": "COCCOCc1cc(Br)ccc1F",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_379dfbb055767df40be5c08d",
"inchikey": "BQDWCKDKEQOOQT-UHFFFAOYSA-N",
"smiles": "COCCOCc1cc(Br)ccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16303",
"routeId": "sa_c5c32eccd6dcca623b861325",
"moleculeId": "sa_379dfbb055767df40be5c08d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_379dfbb055767df40be5c08d",
"inchikey": "BQDWCKDKEQOOQT-UHFFFAOYSA-N",
"smiles": "COCCOCc1cc(Br)ccc1F"
},
"smiles": "COCCOCc1cc(Br)ccc1F",
"reactionStepId": "sa_1b1982f0f3c4e8a70013239d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06245761B1;;514366\",\"rsmi\":\"Br[CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1.[CH3:1][O:2][CH2:3][CH2:4][OH:5]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1.[CH3:1][O:2][CH2:3][CH2:4][OH:5]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]1\"}",
"reactionStep": {
"id": "sa_1b1982f0f3c4e8a70013239d",
"reactionHash": "f121066601354a6389fb7788e9a6f01aace63bd9b8ca31051ca2b1320b400b04"
},
"children": [
{
"id": "16304",
"routeId": "sa_c5c32eccd6dcca623b861325",
"moleculeId": "sa_a93e45b47171971fbbfbeb4e",
"parentId": "16303",
"isLeaf": true,
"molecule": {
"id": "sa_a93e45b47171971fbbfbeb4e",
"inchikey": "XNWFRZJHXBZDAG-UHFFFAOYSA-N",
"smiles": "COCCO"
},
"smiles": "COCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16305",
"routeId": "sa_c5c32eccd6dcca623b861325",
"moleculeId": "sa_ae6d0220ad82596b64d291b0",
"parentId": "16303",
"isLeaf": false,
"molecule": {
"id": "sa_ae6d0220ad82596b64d291b0",
"inchikey": "ZLXSSLJXCUISKG-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Br)cc1CBr"
},
"smiles": "Fc1ccc(Br)cc1CBr",
"reactionStepId": "sa_62e9e889bf57d813a1441172",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06245761B1;;514365\",\"rsmi\":\"BrC(Br)(Br)[Br:5].O[CH2:4][c:3]1[c:2]([F:1])[cH:10][cH:9][c:7]([Br:8])[cH:6]1>CCOCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[F:1][c:2]1[c:3]([CH2:4][Br:5])[cH:6][c:7]([Br:8])[cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"BrC(Br)(Br)[Br:5].O[CH2:4][c:3]1[c:2]([F:1])[cH:10][cH:9][c:7]([Br:8])[cH:6]1>CCOCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[F:1][c:2]1[c:3]([CH2:4][Br:5])[cH:6][c:7]([Br:8])[cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_62e9e889bf57d813a1441172",
"reactionHash": "a444138976fb20661f7c45c9cedac7c052ad4a09e03dba65f1cae0af42e2596d"
},
"children": [
{
"id": "16306",
"routeId": "sa_c5c32eccd6dcca623b861325",
"moleculeId": "sa_d501d4f8f72e8d66ad5e01cb",
"parentId": "16305",
"isLeaf": true,
"molecule": {
"id": "sa_d501d4f8f72e8d66ad5e01cb",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"smiles": "BrC(Br)(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16307",
"routeId": "sa_c5c32eccd6dcca623b861325",
"moleculeId": "sa_ab88de400bd15975e31a65d5",
"parentId": "16305",
"isLeaf": true,
"molecule": {
"id": "sa_ab88de400bd15975e31a65d5",
"inchikey": "UOSBHJFKMGLWGX-UHFFFAOYSA-N",
"smiles": "OCc1cc(Br)ccc1F"
},
"smiles": "OCc1cc(Br)ccc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}