Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2
InChiKey
YUWFDKITNBUSES-UHFFFAOYSA-N
Route Content Hash
af4f4806159170a595ed2e2eb3f50e7cbb1395c7758b8e160497d0b010a15049
Route Signature
54f700bc8ff20c189cbb2082fe47868f245360dcd3612644a7eb9318b71f004c
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00kd03iv19dd1mt8ytpy",
"signature": "54f700bc8ff20c189cbb2082fe47868f245360dcd3612644a7eb9318b71f004c",
"contentHash": "af4f4806159170a595ed2e2eb3f50e7cbb1395c7758b8e160497d0b010a15049",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00kd03iu19ddkq69mw4f",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00579",
"moleculeId": "topawip74miq0lziy10l0x5s",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "topawip74miq0lziy10l0x5s",
"inchikey": "YUWFDKITNBUSES-UHFFFAOYSA-N",
"smiles": "N#CC(C(=O)C(F)(F)F)c1cc(Cl)c2c(c1)OCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc00kd03iv19dd1mt8ytpy",
"moleculeId": "topawip74miq0lziy10l0x5s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150087509A1;0768;1668368\",\"rsmi\":\"CCO[C:4](=[O:5])[C:6]([F:7])([F:8])[F:9].[N:1]#[C:2][CH2:3][c:10]1[cH:11][c:12]2[c:13]([c:17]([Cl:18])[cH:19]1)[O:14][CH2:15][O:16]2>CCO.[Na]>[N:1]#[C:2][CH:3]([C:4](=[O:5])[C:6]([F:7])([F:8])[F:9])[c:10]1[cH:11][c:12]2[c:13]([c:17]([Cl:18])[cH:19]1)[O:14][CH2:15][O:16]2\"}",
"molecule": {
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},
"children": [
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20150087509A1;0766;1668367\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([Cl:12])[cH:13]1)[O:8][CH2:9][O:10]2.[N:1]#[CH:2]>CS(C)=O.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]2[c:7]([c:11]([Cl:12])[cH:13]1)[O:8][CH2:9][O:10]2\"}",
"molecule": {
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{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "C#N"
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{
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"metadata": "{\"ID\":\"US20150087509A1;0764;1668366\",\"rsmi\":\"O=S(Cl)[Cl:1].O[CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2>ClCCl>[Cl:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20150087509A1;0763;1668365\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2>C1CCOC1.B.Cl.N.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}",
"molecule": {
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"smiles": "OCc1cc(Cl)c2c(c1)OCO2"
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{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20150087509A1;0761;1668364\",\"rsmi\":\"CN(C)[CH:8]=O.[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:9])[c:6]([OH:7])[c:10]([Cl:11])[cH:12]1>O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([c:10]([Cl:11])[cH:12]1)[O:7][CH2:8][O:9]2\"}",
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{
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"metadata": "{\"ID\":\"US20150087509A1;0759;1668363\",\"rsmi\":\"C[O:10][c:9]1[c:7]([OH:8])[c:5]([Cl:6])[cH:4][c:3]([CH:2]=[O:1])[cH:11]1>BrB(Br)Br.ClCCl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([OH:8])[c:9]([OH:10])[cH:11]1\"}",
"molecule": {
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]
}
]
}
]
}
]
}
]
}
}