Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)O
InChiKey
FLHZZKKNMKSPED-UHFFFAOYSA-N
Route Content Hash
5e7b8358bebb0d93ef987fb4b36fb36e25935a8b7ad557033760be6c401da5de
Route Signature
9f3fb2460adaaa9e7effe188b7c824a96398bad4485da80efebca203be7f7afc
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ame02pr7qddrcvx590p",
"signature": "9f3fb2460adaaa9e7effe188b7c824a96398bad4485da80efebca203be7f7afc",
"contentHash": "5e7b8358bebb0d93ef987fb4b36fb36e25935a8b7ad557033760be6c401da5de",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ame02pq7qddnmjrqe2j",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02857",
"moleculeId": "bmpy1mq7rbzimp3zvamtv5v3",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bmpy1mq7rbzimp3zvamtv5v3",
"inchikey": "FLHZZKKNMKSPED-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amf02ps7qddh6k1m0fi",
"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "bmpy1mq7rbzimp3zvamtv5v3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1295;726802\",\"rsmi\":\"C[O:6][C:4]([c:3]1[c:2]([CH3:1])[cH:17][c:13]([C:14]([NH2:15])=[O:16])[c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[cH:7]1)=[O:5]>CO.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([NH:9][CH:10]([CH3:11])[CH3:12])[c:13]([C:14]([NH2:15])=[O:16])[cH:17]1\"}",
"molecule": {
"id": "bmpy1mq7rbzimp3zvamtv5v3",
"inchikey": "FLHZZKKNMKSPED-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(N)=O)c(NC(C)C)cc1C(=O)O"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1294;726801\",\"rsmi\":\"O[OH:12].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:13]([NH:14][CH:15]([CH3:16])[CH3:17])[cH:18]1>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]([NH2:11])=[O:12])[c:13]([NH:14][CH:15]([CH3:16])[CH3:17])[cH:18]1\"}",
"molecule": {
"id": "vfrjz8heti4jodtc8wfpc4xa",
"inchikey": "CKVIHVMGVLZFFC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(NC(C)C)c(C(N)=O)cc1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090163471A1;1293;726800\",\"rsmi\":\"O=[C:14]([CH3:15])[CH3:16].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([NH2:13])[cH:17]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.O=C(O)C(F)(F)F.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([NH:13][CH:14]([CH3:15])[CH3:16])[cH:17]1\"}",
"molecule": {
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"inchikey": "SJVLJRDUWCEHMR-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(NC(C)C)c(C#N)cc1C"
},
"children": [
{
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"parentId": "cmisc0amf02pu7qdd3yfsdgsw",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"smiles": "CC(C)=O"
},
"children": []
},
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090163471A1;1268;726792\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:9]([C:10]#[N:11])[cH:8][c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14]1>CC(=O)O.[Fe]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([NH2:13])[cH:14]1\"}",
"molecule": {
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"inchikey": "MWMSOMWRFLQBTF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)c(C#N)cc1C"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20090163471A1;1267;726791\",\"rsmi\":\"O=[N+:13]([OH:14])[O-:15].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[cH:12][cH:16]1>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([C:10]#[N:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
"molecule": {
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"inchikey": "XPGYBLRQDLPWGD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1C"
},
"children": [
{
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"routeId": "cmisc0ame02pr7qddrcvx590p",
"moleculeId": "ugu6onv0i72ka7leybrrew64",
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},
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{
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"molecule": {
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"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
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]
}
]
}
]
},
{
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"molecule": {
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"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
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}
]
}
]
}
}