Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC
InChiKey
OLQGBHFGSQNERB-UHFFFAOYSA-N
Route Signature
1a2c9bcf297a8fcbf70d16e54aa96bff77b1a45d0abc19a1e6f4e8f8d6409598
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_810f73a36ebe9e26071fab91",
"signature": "1a2c9bcf297a8fcbf70d16e54aa96bff77b1a45d0abc19a1e6f4e8f8d6409598",
"contentHash": "329e7539bda48046113b6a2dd459fbf3444ca90f676f5e7962edde59d1636c26",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_94c9fbdf80f26b26ec42a6cc",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07633",
"moleculeId": "sa_9ab49095b01e0f512a539d2e",
"smiles": "CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_9ab49095b01e0f512a539d2e",
"inchikey": "OLQGBHFGSQNERB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8402",
"routeId": "sa_810f73a36ebe9e26071fab91",
"moleculeId": "sa_9ab49095b01e0f512a539d2e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9ab49095b01e0f512a539d2e",
"inchikey": "OLQGBHFGSQNERB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC"
},
"smiles": "CCOC(=O)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC",
"reactionStepId": "sa_0e6e38c9c721c09f663e2f3b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0299;617004\",\"rsmi\":\"Br[c:14]1[cH:13][c:9]([O:10][CH2:11][CH3:12])[c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25][cH:24]1.CC1(C)OB([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOCC.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"Br[c:14]1[cH:13][c:9]([O:10][CH2:11][CH3:12])[c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25][cH:24]1.CC1(C)OB([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOCC.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_0e6e38c9c721c09f663e2f3b",
"reactionHash": "a30c680c280954649f9aca85d1b2319341869ba5f076ea2952c7437e4abcd10d"
},
"children": [
{
"id": "8403",
"routeId": "sa_810f73a36ebe9e26071fab91",
"moleculeId": "sa_a8c3fa2be26e56d298bfb5ea",
"parentId": "8402",
"isLeaf": false,
"molecule": {
"id": "sa_a8c3fa2be26e56d298bfb5ea",
"inchikey": "CVLQCLAFGPKACX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccc(Br)cc1OCC"
},
"smiles": "CCOC(=O)COc1ccc(Br)cc1OCC",
"reactionStepId": "sa_9daa48fbdc66dfc736cb1aaa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080249177A1;0298;617003\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([Br:15])[cH:16][cH:17]1>CC(=O)O.CCOC(C)=O.CN(C)C=O.O.[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([Br:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([Br:15])[cH:16][cH:17]1>CC(=O)O.CCOC(C)=O.CN(C)C=O.O.[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][CH3:12])[cH:13][c:14]([Br:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_9daa48fbdc66dfc736cb1aaa",
"reactionHash": "702239c71736ee9c39eec22e1d7d056447b5077af2da5477e9ab6a924264c972"
},
"children": [
{
"id": "8404",
"routeId": "sa_810f73a36ebe9e26071fab91",
"moleculeId": "sa_e4d6097235710cb6de630453",
"parentId": "8403",
"isLeaf": true,
"molecule": {
"id": "sa_e4d6097235710cb6de630453",
"inchikey": "FHIRTCZQNMPCJR-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Br)ccc1O"
},
"smiles": "CCOc1cc(Br)ccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8405",
"routeId": "sa_810f73a36ebe9e26071fab91",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "8403",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8406",
"routeId": "sa_810f73a36ebe9e26071fab91",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "8402",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}