Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CNc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1
InChiKey
GOTKCFLFUISASJ-UHFFFAOYSA-N
Route Content Hash
111e8ee9bf71c1216d15aa076e35652e05e9049b835d89bddfd236cc841eb479
Route Signature
f2d179a0169e1af3fa97c2d52a2274b9a328740f3ab038c0d9041d9de1bb6ab5
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07sg00xs5idd6phda436",
"signature": "f2d179a0169e1af3fa97c2d52a2274b9a328740f3ab038c0d9041d9de1bb6ab5",
"contentHash": "111e8ee9bf71c1216d15aa076e35652e05e9049b835d89bddfd236cc841eb479",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07sg00xr5iddh6k6j28k",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05430",
"moleculeId": "sg57vcl4ltguiwk098e51ma3",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "sg57vcl4ltguiwk098e51ma3",
"inchikey": "GOTKCFLFUISASJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(CNc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07sh00xt5iddu06lto50",
"routeId": "cmisc07sg00xs5idd6phda436",
"moleculeId": "sg57vcl4ltguiwk098e51ma3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100168424A1;2083;909193\",\"rsmi\":\"I[c:16]1[n:17][n:18]2[cH:19][c:20]([NH:21][C:22](=[O:23])[CH:24]3[CH2:25][CH2:26]3)[n:27][c:28]2[cH:29][cH:30]1.[CH3:1][c:2]1[n:3][n:4]([CH3:5])[c:6]([CH2:7][NH:8][c:9]2[c:10]([Cl:11])[cH:12][cH:13][c:14]([OH:15])[cH:31]2)[cH:32]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[n:3][n:4]([CH3:5])[c:6]([CH2:7][NH:8][c:9]2[c:10]([Cl:11])[cH:12][cH:13][c:14]([O:15][c:16]3[n:17][n:18]4[cH:19][c:20]([NH:21][C:22](=[O:23])[CH:24]5[CH2:25][CH2:26]5)[n:27][c:28]4[cH:29][cH:30]3)[cH:31]2)[cH:32]1\"}",
"molecule": {
"id": "sg57vcl4ltguiwk098e51ma3",
"inchikey": "GOTKCFLFUISASJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(CNc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2Cl)n(C)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100168424A1;1306;908951\",\"rsmi\":\"O=[C:7]([c:6]1[n:4]([CH3:5])[n:3][c:2]([CH3:1])[cH:17]1)[NH:8][c:9]1[c:10]([Cl:11])[cH:12][cH:13][c:14]([OH:15])[cH:16]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][c:2]1[n:3][n:4]([CH3:5])[c:6]([CH2:7][NH:8][c:9]2[c:10]([Cl:11])[cH:12][cH:13][c:14]([OH:15])[cH:16]2)[cH:17]1\"}",
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},
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"metadata": "{\"ID\":\"US20100168424A1;1306;908950\",\"rsmi\":\"Cl[C:7]([c:6]1[n:4]([CH3:5])[n:3][c:2]([CH3:1])[cH:18]1)=[O:8].[NH2:9][c:10]1[c:11]([Cl:12])[cH:13][cH:14][c:15]([OH:16])[cH:17]1>CC(=O)N(C)C>[CH3:1][c:2]1[n:3][n:4]([CH3:5])[c:6]([C:7](=[O:8])[NH:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][c:15]([OH:16])[cH:17]2)[cH:18]1\"}",
"molecule": {
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},
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},
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{
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"molecule": {
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"inchikey": "FWUALUHYKLDYAN-UHFFFAOYSA-N",
"smiles": "Nc1cc(O)ccc1Cl"
},
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}
]
}
]
},
{
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"metadata": "{\"ID\":\"US20100168424A1;1248;908928\",\"rsmi\":\"Cl[C:2](=[O:1])[CH:14]1[CH2:15][CH2:16]1.[NH2:3][c:4]1[cH:5][n:6]2[n:7][c:8]([I:9])[cH:10][cH:11][c:12]2[n:13]1>CC(=O)N(C)C.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]2[n:7][c:8]([I:9])[cH:10][cH:11][c:12]2[n:13]1)[CH:14]1[CH2:15][CH2:16]1\"}",
"molecule": {
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"inchikey": "UNNFRMZWZRJHBF-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn2nc(I)ccc2n1)C1CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100168424A1;1242;908926\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][c:2]1[cH:3][n:4]2[n:5][c:6]([I:7])[cH:8][cH:9][c:10]2[n:11]1>CCOC(C)=O.CCOC(C)=O.CCOCC.Cl>[NH2:1][c:2]1[cH:3][n:4]2[n:5][c:6]([I:7])[cH:8][cH:9][c:10]2[n:11]1\"}",
"molecule": {
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"smiles": "Nc1cn2nc(I)ccc2n1"
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"smiles": "CC(C)(C)OC(=O)Nc1cn2nc(I)ccc2n1"
},
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}
]
},
{
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"molecule": {
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}
]
}
]
}
}