Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)C(F)C1
InChiKey
JXBLMDWEOQDVAC-UHFFFAOYSA-N
Route Content Hash
8027a11c50014e4ab4ce42394af4710b0ae3464659854f8660c819eb9fbf720b
Route Signature
e75cc62f6ce62b70735c4c9a983b4e3e10e85bdb58456ee63efd158dafb7213a
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": "cmisc0ao102wa7qdd31i2ujoi",
"signature": "e75cc62f6ce62b70735c4c9a983b4e3e10e85bdb58456ee63efd158dafb7213a",
"contentHash": "8027a11c50014e4ab4ce42394af4710b0ae3464659854f8660c819eb9fbf720b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ao102w97qdd8gyna927",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01185",
"moleculeId": "ofo8uu26kt5v3kjnee5f1xhe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ofo8uu26kt5v3kjnee5f1xhe",
"inchikey": "JXBLMDWEOQDVAC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)C(F)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ao102wb7qddvvcnctg8",
"routeId": "cmisc0ao102wa7qdd31i2ujoi",
"moleculeId": "ofo8uu26kt5v3kjnee5f1xhe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150051209A1;0397;1655126\",\"rsmi\":\"O=[CH:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH2:12])[CH:20]([F:21])[CH2:22]1>CC(=O)O.CCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.BC#N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH:20]([F:21])[CH2:22]1\"}",
"molecule": {
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"inchikey": "JXBLMDWEOQDVAC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(NCc2ccccc2)C(F)C1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150051209A1;0395;1655125\",\"rsmi\":\"[N-]=[N+]=[N:12][CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:15][CH:13]1[F:14]>CCO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH2:12])[CH:13]([F:14])[CH2:15]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(N)C(F)C1"
},
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{
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"metadata": "{\"ID\":\"US20150051209A1;0393;1655124\",\"rsmi\":\"CS(=O)(=O)O[CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:17][CH:15]1[F:16].[N-:12]=[N+:13]=[N-:14]>CN(C)C=O.ClCCl.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([N:12]=[N+:13]=[N-:14])[CH:15]([F:16])[CH2:17]1\"}",
"molecule": {
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"inchikey": "SEAVSWPCIFSAHP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(N=[N+]=[N-])C(F)C1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150051209A1;0391;1655123\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH:17]([F:18])[CH2:19]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[CH:17]([F:18])[CH2:19]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)C(F)C1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20150051209A1;0389;1655122\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[O:12])[CH:13]([F:14])[CH2:15]1>C1CCOC1.CCC(C)B(C(C)CC)C(C)CC.CO.OO.[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH:13]([F:14])[CH2:15]1\"}",
"molecule": {
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"inchikey": "XRNLYXKYODGLMI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)C(F)C1"
},
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{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(=O)C(F)C1"
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}
]
},
{
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
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]
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{
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"molecule": {
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"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
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}
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}
]
},
{
"id": "cmisc0ao102wd7qdd6m5mhyhg",
"routeId": "cmisc0ao102wa7qdd31i2ujoi",
"moleculeId": "dz57toft8ywwb0wbu12icedq",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "HUMNYLRZRPPJDN-UHFFFAOYSA-N",
"smiles": "O=Cc1ccccc1"
},
"children": []
}
]
}
}