Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1
InChiKey
NUOSKBBKARVFAB-UHFFFAOYSA-N
Route Signature
030e827aeb8fa919d86e754f02bc16ea87dbaee0321d40377120a082ca494281
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_87ed5a7d67934336c604d128",
"signature": "030e827aeb8fa919d86e754f02bc16ea87dbaee0321d40377120a082ca494281",
"contentHash": "c4dd4b750f19bb124e3a73c6e75f01c3575763bace675096473a411b94f81741",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b9c4b6b26b4dc0c2b920cd60",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03766",
"moleculeId": "sa_db1dffd1aeeef7d4d4e19237",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_db1dffd1aeeef7d4d4e19237",
"inchikey": "NUOSKBBKARVFAB-UHFFFAOYSA-N",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15238",
"routeId": "sa_87ed5a7d67934336c604d128",
"moleculeId": "sa_db1dffd1aeeef7d4d4e19237",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_db1dffd1aeeef7d4d4e19237",
"inchikey": "NUOSKBBKARVFAB-UHFFFAOYSA-N",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1"
},
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1",
"reactionStepId": "sa_3304b8d090a006fa614d36d0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06080870;;476209\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:14][cH:15][c:16](-[c:17]2[c:18]([CH3:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1>>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][c:16](-[c:17]2[c:18]([CH3:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1\"},\"mapped_reaction_smiles\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:14][cH:15][c:16](-[c:17]2[c:18]([CH3:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1>>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][c:16](-[c:17]2[c:18]([CH3:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1\"}",
"reactionStep": {
"id": "sa_3304b8d090a006fa614d36d0",
"reactionHash": "a6eae742c96d5736c0094866c085c492532e1be39bb8f90d0cec5f8a0198b347"
},
"children": [
{
"id": "15239",
"routeId": "sa_87ed5a7d67934336c604d128",
"moleculeId": "sa_4ff2e4de9d80150de333c065",
"parentId": "15238",
"isLeaf": true,
"molecule": {
"id": "sa_4ff2e4de9d80150de333c065",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"smiles": "BrCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15240",
"routeId": "sa_87ed5a7d67934336c604d128",
"moleculeId": "sa_35f53606b40870a747e34f34",
"parentId": "15238",
"isLeaf": false,
"molecule": {
"id": "sa_35f53606b40870a747e34f34",
"inchikey": "FVNCZWIRKPHVPH-UHFFFAOYSA-N",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1O"
},
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1O",
"reactionStepId": "sa_27c5a030f3e5d88b575ae220",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06080870;;476208\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][cH:17][c:9](-[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:8][cH:7]1>ClB(Cl)Cl.Clc1ccccc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9](-[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"},\"mapped_reaction_smiles\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][cH:17][c:9](-[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:8][cH:7]1>ClB(Cl)Cl.Clc1ccccc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9](-[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"reactionStep": {
"id": "sa_27c5a030f3e5d88b575ae220",
"reactionHash": "25966af590686391cbf3d8957eb00acdfdbb717f8950f8980cde75fbd0b05369"
},
"children": [
{
"id": "15241",
"routeId": "sa_87ed5a7d67934336c604d128",
"moleculeId": "sa_404aa72350e0557ae98b455d",
"parentId": "15240",
"isLeaf": false,
"molecule": {
"id": "sa_404aa72350e0557ae98b455d",
"inchikey": "UPXRPQSZJQBYLB-UHFFFAOYSA-N",
"smiles": "C=CCOc1ccc(-c2ccccc2C)cc1"
},
"smiles": "C=CCOc1ccc(-c2ccccc2C)cc1",
"reactionStepId": "sa_89909587897b8afc73d45f5e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06080870;;476207\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>CN(C)C=O.O>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>CN(C)C=O.O>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_89909587897b8afc73d45f5e",
"reactionHash": "f0464d6634976070460303f7a52e9b33e237061ab4b5ae32054a16ecd7a5116d"
},
"children": [
{
"id": "15242",
"routeId": "sa_87ed5a7d67934336c604d128",
"moleculeId": "sa_4f7394b6924d2d72cdf188f6",
"parentId": "15241",
"isLeaf": true,
"molecule": {
"id": "sa_4f7394b6924d2d72cdf188f6",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"smiles": "C=CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15243",
"routeId": "sa_87ed5a7d67934336c604d128",
"moleculeId": "sa_24531adbe1d5fe6e4e179c95",
"parentId": "15241",
"isLeaf": true,
"molecule": {
"id": "sa_24531adbe1d5fe6e4e179c95",
"inchikey": "YHAIWSIWRGOXDL-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1-c1ccc(O)cc1"
},
"smiles": "Cc1ccccc1-c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}