Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F
InChiKey
YUOXGZGRQKGOHY-UHFFFAOYSA-N
Route Signature
34d97ac832d847104032a68ac4d1b2e56d3210bd0e4619d1f785cc9e32439170
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5d8d07c6323e942c8e5ee58e",
"signature": "34d97ac832d847104032a68ac4d1b2e56d3210bd0e4619d1f785cc9e32439170",
"contentHash": "7c639add2613e5dbec1b014b94d313eac993ca19b96ab5b5fbc3fc2f76f38b6a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_ab2c484de4bc0425449c85f7",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00201",
"moleculeId": "sa_a3bee19b20500382fb8f6961",
"smiles": "COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a3bee19b20500382fb8f6961",
"inchikey": "YUOXGZGRQKGOHY-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12780",
"routeId": "sa_5d8d07c6323e942c8e5ee58e",
"moleculeId": "sa_a3bee19b20500382fb8f6961",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "YUOXGZGRQKGOHY-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F"
},
"smiles": "COc1cc(Cl)c(-n2c(=O)[nH]c3ccc(Cl)nc32)cc1OCc1c(OC)ccc(F)c1F",
"reactionStepId": "sa_350dd66dd3d60c9772641675",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100112090A1;0292;872006\",\"rsmi\":\"ClC(Cl)(Cl)O[C:9](OC(Cl)(Cl)Cl)=[O:10].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH:8][c:18]2[c:12]([NH2:11])[cH:13][cH:14][c:15]([Cl:16])[n:17]2)[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]>C1CCOC1.Cl.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7](-[n:8]2[c:9](=[O:10])[nH:11][c:12]3[cH:13][cH:14][c:15]([Cl:16])[n:17][c:18]23)[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]\"},\"mapped_reaction_smiles\":\"ClC(Cl)(Cl)O[C:9](OC(Cl)(Cl)Cl)=[O:10].[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([NH:8][c:18]2[c:12]([NH2:11])[cH:13][cH:14][c:15]([Cl:16])[n:17]2)[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]>C1CCOC1.Cl.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([Cl:6])[c:7](-[n:8]2[c:9](=[O:10])[nH:11][c:12]3[cH:13][cH:14][c:15]([Cl:16])[n:17][c:18]23)[cH:19][c:20]1[O:21][CH2:22][c:23]1[c:24]([F:25])[c:26]([F:27])[cH:28][cH:29][c:30]1[O:31][CH3:32]\"}",
"reactionStep": {
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"reactionHash": "18d6b6887739fe09c14cb7d1a87ef688cb3ec0acf81b314676cd57127d49ac9f"
},
"children": [
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"isLeaf": false,
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"smiles": "COc1cc(Cl)c(Nc2nc(Cl)ccc2N)cc1OCc1c(OC)ccc(F)c1F"
},
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"reactionStepId": "sa_0831418bb5a01c5174845052",
"template": null,
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"reactionStep": {
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"reactionHash": "885d035aa57fb01d8915872e02db9b577e36bd6a5fdfc34dcd444d39960863d8"
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"isLeaf": false,
"molecule": {
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},
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"reactionStepId": "sa_8d5fb9f45df98829ff3d2add",
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"smiles": "O=[N+]([O-])c1ccc(Cl)nc1Cl"
},
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{
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"smiles": "COc1cc(Cl)c(N)cc1OCc1c(OC)ccc(F)c1F"
},
"smiles": "COc1cc(Cl)c(N)cc1OCc1c(OC)ccc(F)c1F",
"reactionStepId": "sa_3c4dc503ce06daaac521af37",
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{
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{
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},
{
"id": "12791",
"routeId": "sa_5d8d07c6323e942c8e5ee58e",
"moleculeId": "sa_07fb70bd7c1a44141b9fcf8b",
"parentId": "12787",
"isLeaf": true,
"molecule": {
"id": "sa_07fb70bd7c1a44141b9fcf8b",
"inchikey": "FVZQMMMRFNURSH-UHFFFAOYSA-N",
"smiles": "COc1cc(Cl)ccc1O"
},
"smiles": "COc1cc(Cl)ccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "12792",
"routeId": "sa_5d8d07c6323e942c8e5ee58e",
"moleculeId": "sa_229d14c9e484394c3a8786c2",
"parentId": "12780",
"isLeaf": true,
"molecule": {
"id": "sa_229d14c9e484394c3a8786c2",
"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}