Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChiKey
OBVMNZIBMJIBBY-MEMLXQNLSA-N
Route Signature
e8d28a86857aa02c704b59d586ba202f39709144197f046f1f490d9647f1692f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_16cc7bc4fc5b757063f581fa",
"signature": "e8d28a86857aa02c704b59d586ba202f39709144197f046f1f490d9647f1692f",
"contentHash": "8144be030b6f02e12e1bfc14ccc5856195bc069d74e8dfbef349c4fb0a1aaa74",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_bf862fe4bb9b42df6ea838d2",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06783",
"moleculeId": "sa_581979b201f6bf63b5ff0f97",
"smiles": "C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_581979b201f6bf63b5ff0f97",
"inchikey": "OBVMNZIBMJIBBY-MEMLXQNLSA-N",
"smiles": "C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16036",
"routeId": "sa_16cc7bc4fc5b757063f581fa",
"moleculeId": "sa_581979b201f6bf63b5ff0f97",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_581979b201f6bf63b5ff0f97",
"inchikey": "OBVMNZIBMJIBBY-MEMLXQNLSA-N",
"smiles": "C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1"
},
"smiles": "C=CCN(C)CCCCC[C@H]1CC[C@H](CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
"reactionStepId": "sa_29b5570b0fb876996d64d668",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06953806B2;0128;700862\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[CH2:12][CH2:13][C@H:14]([CH2:15][N:16]([CH3:17])[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1.[CH2:1]=[CH:2][CH2:3][NH:4][CH3:5]>CO>[CH2:1]=[CH:2][CH2:3][N:4]([CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[CH2:12][CH2:13][C@H:14]([CH2:15][N:16]([CH3:17])[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[CH2:12][CH2:13][C@H:14]([CH2:15][N:16]([CH3:17])[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1.[CH2:1]=[CH:2][CH2:3][NH:4][CH3:5]>CO>[CH2:1]=[CH:2][CH2:3][N:4]([CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]1[CH2:12][CH2:13][C@H:14]([CH2:15][N:16]([CH3:17])[S:18](=[O:19])(=[O:20])[c:21]2[cH:22][cH:23][c:24]([C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
"reactionStep": {
"id": "sa_29b5570b0fb876996d64d668",
"reactionHash": "fa896e3672898bfaa8138c9fdc0bab79e6df528f0df1c3fa3854d7f6457cb831"
},
"children": [
{
"id": "16037",
"routeId": "sa_16cc7bc4fc5b757063f581fa",
"moleculeId": "sa_1a6eefecb1fecd664e4de680",
"parentId": "16036",
"isLeaf": true,
"molecule": {
"id": "sa_1a6eefecb1fecd664e4de680",
"inchikey": "IOXXVNYDGIXMIP-UHFFFAOYSA-N",
"smiles": "C=CCNC"
},
"smiles": "C=CCNC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16038",
"routeId": "sa_16cc7bc4fc5b757063f581fa",
"moleculeId": "sa_dbb60d2fd64c3f0c5c2e6abc",
"parentId": "16036",
"isLeaf": false,
"molecule": {
"id": "sa_dbb60d2fd64c3f0c5c2e6abc",
"inchikey": "PQHJGAFZYPCHBU-QAQDUYKDSA-N",
"smiles": "CN(C[C@H]1CC[C@H](CCCCCBr)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1"
},
"smiles": "CN(C[C@H]1CC[C@H](CCCCCBr)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1",
"reactionStepId": "sa_8e9aec51f51e5d558933dabb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06953806B2;0126;700860\",\"rsmi\":\"O[S:16](Cl)(=[O:17])=[O:18].[CH3:1][NH:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Br:13])[CH2:14][CH2:15]1.[cH:19]1[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1>C1CCOC1.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Br:13])[CH2:14][CH2:15]1)[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"O[S:16](Cl)(=[O:17])=[O:18].[CH3:1][NH:2][CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Br:13])[CH2:14][CH2:15]1.[cH:19]1[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1>C1CCOC1.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][C@H:4]1[CH2:5][CH2:6][C@H:7]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][Br:13])[CH2:14][CH2:15]1)[S:16](=[O:17])(=[O:18])[c:19]1[cH:20][cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_8e9aec51f51e5d558933dabb",
"reactionHash": "541cbe670657e599a6dde1cead958ebe6020d7b6a8c52de4513d7c120130c6ad"
},
"children": [
{
"id": "16039",
"routeId": "sa_16cc7bc4fc5b757063f581fa",
"moleculeId": "sa_796987168961870743127933",
"parentId": "16038",
"isLeaf": true,
"molecule": {
"id": "sa_796987168961870743127933",
"inchikey": "GETTZEONDQJALK-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccccc1"
},
"smiles": "FC(F)(F)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16040",
"routeId": "sa_16cc7bc4fc5b757063f581fa",
"moleculeId": "sa_e761261a4f0806ded14353e0",
"parentId": "16038",
"isLeaf": true,
"molecule": {
"id": "sa_e761261a4f0806ded14353e0",
"inchikey": "SYKLKROVKQBKDH-JOCQHMNTSA-N",
"smiles": "CNC[C@H]1CC[C@H](CCCCCBr)CC1"
},
"smiles": "CNC[C@H]1CC[C@H](CCCCCBr)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16041",
"routeId": "sa_16cc7bc4fc5b757063f581fa",
"moleculeId": "sa_4de2255b67850ec7ace9ff2c",
"parentId": "16038",
"isLeaf": true,
"molecule": {
"id": "sa_4de2255b67850ec7ace9ff2c",
"inchikey": "XTHPWXDJESJLNJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cl"
},
"smiles": "O=S(=O)(O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}