Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC
InChiKey
YCWGTQGQYDAGFE-UHFFFAOYSA-N
Route Signature
628b15a456be2a155ebdf89055552ed04cb577f3c6fa29e0c2dfecad53725ba0
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_87e20042a245680a194a2875",
"signature": "628b15a456be2a155ebdf89055552ed04cb577f3c6fa29e0c2dfecad53725ba0",
"contentHash": "4a8190c90107d5ea969d8e6ffb06e5f763eb911a82c5ea57c54c95ffa4c5e156",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_0bfbc2d85f7ae75117835d1d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09573",
"moleculeId": "sa_c0f45b5dc57907a3dbdecf0e",
"smiles": "CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c0f45b5dc57907a3dbdecf0e",
"inchikey": "YCWGTQGQYDAGFE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9019",
"routeId": "sa_87e20042a245680a194a2875",
"moleculeId": "sa_c0f45b5dc57907a3dbdecf0e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c0f45b5dc57907a3dbdecf0e",
"inchikey": "YCWGTQGQYDAGFE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC"
},
"smiles": "CCOC(=O)CCN(C(=O)OC(C)(C)C)C(C)CC(=O)OCC",
"reactionStepId": "sa_9c3cd073a0d062f6cd8aef97",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100035914A1;0465;834368\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][CH:16]([CH3:17])[CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23]>C1COCCO1.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH3:17])[CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)O[C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][CH:16]([CH3:17])[CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23]>C1COCCO1.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH3:17])[CH2:18][C:19](=[O:20])[O:21][CH2:22][CH3:23]\"}",
"reactionStep": {
"id": "sa_9c3cd073a0d062f6cd8aef97",
"reactionHash": "d322bc9eb70300c367a1d394b6d43136ed26cef47436d43b4e036c869624f2d6"
},
"children": [
{
"id": "9020",
"routeId": "sa_87e20042a245680a194a2875",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "9019",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9021",
"routeId": "sa_87e20042a245680a194a2875",
"moleculeId": "sa_f40cf43af745ca526205cb74",
"parentId": "9019",
"isLeaf": false,
"molecule": {
"id": "sa_f40cf43af745ca526205cb74",
"inchikey": "SDWKIPXBCAUJNS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNC(C)CC(=O)OCC"
},
"smiles": "CCOC(=O)CCNC(C)CC(=O)OCC",
"reactionStepId": "sa_1ecb3b16ba0298c01bd0f111",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100035914A1;0463;834367\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7].[NH2:8][CH:9]([CH3:10])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][CH:9]([CH3:10])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7].[NH2:8][CH:9]([CH3:10])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][CH:9]([CH3:10])[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16]\"}",
"reactionStep": {
"id": "sa_1ecb3b16ba0298c01bd0f111",
"reactionHash": "b8a9153fc6bb89053f4e14d67534f197806464bda520d801288bd2eb07aa4bcd"
},
"children": [
{
"id": "9022",
"routeId": "sa_87e20042a245680a194a2875",
"moleculeId": "sa_4622d99422abf3ed01347e50",
"parentId": "9021",
"isLeaf": true,
"molecule": {
"id": "sa_4622d99422abf3ed01347e50",
"inchikey": "HHIOOBJZIASBFF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)N"
},
"smiles": "CCOC(=O)CC(C)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9023",
"routeId": "sa_87e20042a245680a194a2875",
"moleculeId": "sa_167a1e4c9d83b5bfc1544756",
"parentId": "9021",
"isLeaf": true,
"molecule": {
"id": "sa_167a1e4c9d83b5bfc1544756",
"inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCC"
},
"smiles": "C=CC(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}