Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NCCc1ccc(N)cc1F
InChiKey
FPAJSQDREMEJRN-UHFFFAOYSA-N
Route Content Hash
745dd09ed1bc0a4db8c127dfc983eeae79e0cfdcdb9b01063f9ec10c0854a672
Route Signature
750a8bbb141cd5d9c17317047f6c0a4dcbd42271bb04383db4e5397db8cc0dae
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": "cmisc00m703q319ddti3ft30a",
"signature": "750a8bbb141cd5d9c17317047f6c0a4dcbd42271bb04383db4e5397db8cc0dae",
"contentHash": "745dd09ed1bc0a4db8c127dfc983eeae79e0cfdcdb9b01063f9ec10c0854a672",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0apa031j7qddgehctis7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00150",
"moleculeId": "zandiev3o4ync9cta9hvqbml",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zandiev3o4ync9cta9hvqbml",
"inchikey": "FPAJSQDREMEJRN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCc1ccc(N)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00m803q419dd3uk0yowz",
"routeId": "cmisc00m703q319ddti3ft30a",
"moleculeId": "zandiev3o4ync9cta9hvqbml",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06534546B1;;597382\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][c:11]1[c:12]([F:13])[cH:14][c:15]([NH2:16])[cH:17][cH:18]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][c:11]1[c:12]([F:13])[cH:14][c:15]([NH2:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "FPAJSQDREMEJRN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCc1ccc(N)cc1F"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US06534546B1;;597381\",\"rsmi\":\"[N:1]#[C:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([NH2:9])[cH:10][cH:11]1>CCOCC.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[NH2:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([NH2:9])[cH:10][cH:11]1\"}",
"molecule": {
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"smiles": "NCCc1ccc(N)cc1F"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06534546B1;;597380\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:9]1[c:8]1[cH:7][c:5]([F:6])[c:4]([CH2:3][C:2]#[N:1])[cH:11][cH:10]1>CO.NN.O>[N:1]#[C:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([NH2:9])[cH:10][cH:11]1\"}",
"molecule": {
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"smiles": "N#CCc1ccc(N)cc1F"
},
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"metadata": "{\"ID\":\"US06534546B1;;597379\",\"rsmi\":\"Br[CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([N:9]2[C:10](=[O:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]3[C:18]2=[O:19])[cH:20][cH:21]1.[N:1]#[CH:2]>CS(C)=O.O.[Na+]>[N:1]#[C:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][c:8]([N:9]2[C:10](=[O:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]3[C:18]2=[O:19])[cH:20][cH:21]1\"}",
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},
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{
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"metadata": "{\"ID\":\"US06534546B1;;597378\",\"rsmi\":\"O=C1CCC(=O)N1[Br:18].[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[c:12]1[cH:13][c:14]([F:15])[c:16]([CH3:17])[cH:19][cH:20]1>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[c:12]1[cH:13][c:14]([F:15])[c:16]([CH2:17][Br:18])[cH:19][cH:20]1\"}",
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"smiles": "Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1F"
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}
]
}
]
}
]
}
}