Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(C)(C)CCCC(C)CC=CC(C)=CCBr
InChiKey
HGQUPUIOQIGQRT-UHFFFAOYSA-N
Route Signature
662b4db9584ca4bbd559d013c9015656dab8a4227a7f22467447c0a6a83bedd3
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4f5a5c55b888f4c1dc1e384a",
"signature": "662b4db9584ca4bbd559d013c9015656dab8a4227a7f22467447c0a6a83bedd3",
"contentHash": "243824a8264d9ac90e4efc15cb0fe6178548b12fe04205642cb006dd7e6948ea",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_5942ad06655bdb6510c196ad",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08794",
"moleculeId": "sa_0ca6a43fa68ee9344d8c1210",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCBr",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_0ca6a43fa68ee9344d8c1210",
"inchikey": "HGQUPUIOQIGQRT-UHFFFAOYSA-N",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCBr"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16478",
"routeId": "sa_4f5a5c55b888f4c1dc1e384a",
"moleculeId": "sa_0ca6a43fa68ee9344d8c1210",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0ca6a43fa68ee9344d8c1210",
"inchikey": "HGQUPUIOQIGQRT-UHFFFAOYSA-N",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCBr"
},
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCBr",
"reactionStepId": "sa_8b5cc67a638954b65c388287",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03970704;;10391\",\"rsmi\":\"BrP(Br)[Br:18].O[CH2:17][CH:16]=[C:14]([CH:13]=[CH:12][CH2:11][CH:9]([CH2:8][CH2:7][CH2:6][C:3]([O:2][CH3:1])([CH3:4])[CH3:5])[CH3:10])[CH3:15]>CCOCC>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[CH2:11][CH:12]=[CH:13][C:14]([CH3:15])=[CH:16][CH2:17][Br:18]\"},\"mapped_reaction_smiles\":\"BrP(Br)[Br:18].O[CH2:17][CH:16]=[C:14]([CH:13]=[CH:12][CH2:11][CH:9]([CH2:8][CH2:7][CH2:6][C:3]([O:2][CH3:1])([CH3:4])[CH3:5])[CH3:10])[CH3:15]>CCOCC>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[CH2:11][CH:12]=[CH:13][C:14]([CH3:15])=[CH:16][CH2:17][Br:18]\"}",
"reactionStep": {
"id": "sa_8b5cc67a638954b65c388287",
"reactionHash": "69bd68a8a432b8e520ffd2dacfbfa557b8674d528f723d9b12016f39cdb48e22"
},
"children": [
{
"id": "16479",
"routeId": "sa_4f5a5c55b888f4c1dc1e384a",
"moleculeId": "sa_dffdccbce5a44ffb8b04e1d2",
"parentId": "16478",
"isLeaf": true,
"molecule": {
"id": "sa_dffdccbce5a44ffb8b04e1d2",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"smiles": "BrP(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16480",
"routeId": "sa_4f5a5c55b888f4c1dc1e384a",
"moleculeId": "sa_40d67d557e8db081ecaf0f91",
"parentId": "16478",
"isLeaf": false,
"molecule": {
"id": "sa_40d67d557e8db081ecaf0f91",
"inchikey": "RQMHGEFKUFXVCP-UHFFFAOYSA-N",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCO"
},
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCO",
"reactionStepId": "sa_3048e3aa3aa37d24f9ce604b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US03970704;;10390\",\"rsmi\":\"CCO[C:17]([CH:16]=[C:14]([CH:13]=[CH:12][CH2:11][CH:9]([CH2:8][CH2:7][CH2:6][C:3]([O:2][CH3:1])([CH3:4])[CH3:5])[CH3:10])[CH3:15])=[O:18]>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[CH2:11][CH:12]=[CH:13][C:14]([CH3:15])=[CH:16][CH2:17][OH:18]\"},\"mapped_reaction_smiles\":\"CCO[C:17]([CH:16]=[C:14]([CH:13]=[CH:12][CH2:11][CH:9]([CH2:8][CH2:7][CH2:6][C:3]([O:2][CH3:1])([CH3:4])[CH3:5])[CH3:10])[CH3:15])=[O:18]>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[CH2:11][CH:12]=[CH:13][C:14]([CH3:15])=[CH:16][CH2:17][OH:18]\"}",
"reactionStep": {
"id": "sa_3048e3aa3aa37d24f9ce604b",
"reactionHash": "429f024cf78d06675aae5526a292a5f642ed9a3870b6ae2481bfd4744b10b7fc"
},
"children": [
{
"id": "16481",
"routeId": "sa_4f5a5c55b888f4c1dc1e384a",
"moleculeId": "sa_41ff221dbed6f4831939e6f8",
"parentId": "16480",
"isLeaf": true,
"molecule": {
"id": "sa_41ff221dbed6f4831939e6f8",
"inchikey": "AEXHMNKYTCTGID-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC"
},
"smiles": "CCOC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}