Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1
InChiKey
IAXHICMIBFBGJF-UHFFFAOYSA-N
Route Signature
4547aaca6e4022fe8d20e56ecd835fc977de9f71f9fd80156db6459f2b2b75da
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f0775b9c0961c0ad2658968a",
"signature": "4547aaca6e4022fe8d20e56ecd835fc977de9f71f9fd80156db6459f2b2b75da",
"contentHash": "4690064dbf2af96e8ac8903c384b4a7c6748f922a05df7540dc0af49fd073e27",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c771b333893e64bf40f14826",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09965",
"moleculeId": "sa_ecbbe9b9ae7c3e5e69837517",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ecbbe9b9ae7c3e5e69837517",
"inchikey": "IAXHICMIBFBGJF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16759",
"routeId": "sa_f0775b9c0961c0ad2658968a",
"moleculeId": "sa_ecbbe9b9ae7c3e5e69837517",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ecbbe9b9ae7c3e5e69837517",
"inchikey": "IAXHICMIBFBGJF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(CNC2CC2)c2ncccc2c1",
"reactionStepId": "sa_6d6099b1d661ddcba1bad30b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110152316A1;0281;1073809\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:24][c:23]2[c:18]1[n:19][cH:20][cH:21][cH:22]2.[NH2:14][CH:15]1[CH2:16][CH2:17]1>CO.ClCCl.O=S(=O)(O)O.B.[Mg+2].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][NH:14][CH:15]2[CH2:16][CH2:17]2)[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[cH:24]1\"},\"mapped_reaction_smiles\":\"O=[CH:13][c:12]1[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:24][c:23]2[c:18]1[n:19][cH:20][cH:21][cH:22]2.[NH2:14][CH:15]1[CH2:16][CH2:17]1>CO.ClCCl.O=S(=O)(O)O.B.[Mg+2].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][NH:14][CH:15]2[CH2:16][CH2:17]2)[c:18]2[n:19][cH:20][cH:21][cH:22][c:23]2[cH:24]1\"}",
"reactionStep": {
"id": "sa_6d6099b1d661ddcba1bad30b",
"reactionHash": "87464b4e7f2af672af9c902311887376aaa198973d1a98781b5b2309e75d29eb"
},
"children": [
{
"id": "16760",
"routeId": "sa_f0775b9c0961c0ad2658968a",
"moleculeId": "sa_95be81565068c23726e3bf66",
"parentId": "16759",
"isLeaf": false,
"molecule": {
"id": "sa_95be81565068c23726e3bf66",
"inchikey": "FSGZYMWLXQNBGI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(C=O)c2ncccc2c1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(C=O)c2ncccc2c1",
"reactionStepId": "sa_59101bcf3e61f1419855cb4b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110152316A1;0280;1073808\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:21][c:20]2[c:15]1[n:16][cH:17][cH:18][cH:19]2.CN(C)[CH:13]=[O:14]>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH:13]=[O:14])[c:15]2[n:16][cH:17][cH:18][cH:19][c:20]2[cH:21]1\"},\"mapped_reaction_smiles\":\"Br[c:12]1[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:21][c:20]2[c:15]1[n:16][cH:17][cH:18][cH:19]2.CN(C)[CH:13]=[O:14]>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH:13]=[O:14])[c:15]2[n:16][cH:17][cH:18][cH:19][c:20]2[cH:21]1\"}",
"reactionStep": {
"id": "sa_59101bcf3e61f1419855cb4b",
"reactionHash": "6e2f78d0f0121a39c710f895c7b91dcc16859e83b03974ef8b89a7afcf23c20e"
},
"children": [
{
"id": "16761",
"routeId": "sa_f0775b9c0961c0ad2658968a",
"moleculeId": "sa_b069fcacb5ddf60cdce1cd3b",
"parentId": "16760",
"isLeaf": true,
"molecule": {
"id": "sa_b069fcacb5ddf60cdce1cd3b",
"inchikey": "VCGWKCCFTWRBNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)c2ncccc2c1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)c2ncccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16762",
"routeId": "sa_f0775b9c0961c0ad2658968a",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "16760",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16763",
"routeId": "sa_f0775b9c0961c0ad2658968a",
"moleculeId": "sa_f7b02628c6b00fb9d50a0f6c",
"parentId": "16759",
"isLeaf": true,
"molecule": {
"id": "sa_f7b02628c6b00fb9d50a0f6c",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"smiles": "NC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}