Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1nc2ccccc2n1CC(=O)NCc1ccccn1)C1CCCc2cccnc21
InChiKey
LTMGFOVCJPWXDE-UHFFFAOYSA-N
Route Content Hash
b337ddd1b3db89d94089b72d605165e2d8f32a1052a8fd71a141e236bd4e6bce
Route Signature
ca5a9926fbf8ced3cbe2ab14cd3dbb753ef35a508a44a45e19ddfd8730904dce
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": "cmisc009n02b619ddl3vrg7o1",
"signature": "ca5a9926fbf8ced3cbe2ab14cd3dbb753ef35a508a44a45e19ddfd8730904dce",
"contentHash": "b337ddd1b3db89d94089b72d605165e2d8f32a1052a8fd71a141e236bd4e6bce",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc009n02b519dddbndd54q",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02391",
"moleculeId": "pc8wulwgau3reu8ratyicjve",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pc8wulwgau3reu8ratyicjve",
"inchikey": "LTMGFOVCJPWXDE-UHFFFAOYSA-N",
"smiles": "CN(Cc1nc2ccccc2n1CC(=O)NCc1ccccn1)C1CCCc2cccnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009o02b719dd5pzdz6he",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "pc8wulwgau3reu8ratyicjve",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096861A1;0523;565574\",\"rsmi\":\"O[C:14]([CH2:13][n:12]1[c:4]([CH2:3][N:2]([CH3:1])[CH:24]2[CH2:25][CH2:26][CH2:27][c:28]3[c:29]2[n:30][cH:31][cH:32][cH:33]3)[n:5][c:6]2[c:7]1[cH:8][cH:9][cH:10][cH:11]2)=[O:15].[NH2:16][CH2:17][c:18]1[n:19][cH:20][cH:21][cH:22][cH:23]1>CN(Cc1nc2ccccc2n1CC(=O)NCCCNC(=O)OC(C)(C)C)C1CCCc2cccnc21>[CH3:1][N:2]([CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[n:12]1[CH2:13][C:14](=[O:15])[NH:16][CH2:17][c:18]1[n:19][cH:20][cH:21][cH:22][cH:23]1)[CH:24]1[CH2:25][CH2:26][CH2:27][c:28]2[c:29]1[n:30][cH:31][cH:32][cH:33]2\"}",
"molecule": {
"id": "pc8wulwgau3reu8ratyicjve",
"inchikey": "LTMGFOVCJPWXDE-UHFFFAOYSA-N",
"smiles": "CN(Cc1nc2ccccc2n1CC(=O)NCc1ccccn1)C1CCCc2cccnc21"
},
"children": [
{
"id": "cmisc009o02b819ddtaabhgmv",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "xf2hx085pbslq5hmy88klr50",
"parentId": "cmisc009o02b719dd5pzdz6he",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096861A1;0513;565567\",\"rsmi\":\"C[O:16][C:14]([CH2:13][n:12]1[c:4]([CH2:3][N:2]([CH3:1])[CH:17]2[CH2:18][CH2:19][CH2:20][c:21]3[c:22]2[n:23][cH:24][cH:25][cH:26]3)[n:5][c:6]2[c:7]1[cH:8][cH:9][cH:10][cH:11]2)=[O:15]>CO.Cl.O.[Li+].O>[CH3:1][N:2]([CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[n:12]1[CH2:13][C:14](=[O:15])[OH:16])[CH:17]1[CH2:18][CH2:19][CH2:20][c:21]2[c:22]1[n:23][cH:24][cH:25][cH:26]2\"}",
"molecule": {
"id": "xf2hx085pbslq5hmy88klr50",
"inchikey": "AAEBEXCYIARFKM-UHFFFAOYSA-N",
"smiles": "CN(Cc1nc2ccccc2n1CC(=O)O)C1CCCc2cccnc21"
},
"children": [
{
"id": "cmisc009o02ba19ddkwqhc078",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "rnlama1w0fz3nplne5n6g69n",
"parentId": "cmisc009o02b819ddtaabhgmv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096861A1;0508;565564\",\"rsmi\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[nH:6]1[c:7]([CH2:8][N:9]([CH3:10])[CH:11]2[CH2:12][CH2:13][CH2:14][c:15]3[c:16]2[n:17][cH:18][cH:19][cH:20]3)[n:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][n:6]1[c:7]([CH2:8][N:9]([CH3:10])[CH:11]2[CH2:12][CH2:13][CH2:14][c:15]3[c:16]2[n:17][cH:18][cH:19][cH:20]3)[n:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"}",
"molecule": {
"id": "rnlama1w0fz3nplne5n6g69n",
"inchikey": "HDVCVYUAGVNRNY-UHFFFAOYSA-N",
"smiles": "COC(=O)Cn1c(CN(C)C2CCCc3cccnc32)nc2ccccc21"
},
"children": [
{
"id": "cmisc009o02bb19dd14q85o7r",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "e5we1gdxogdywqidgoh01q9j",
"parentId": "cmisc009o02ba19ddkwqhc078",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096861A1;0402;565488\",\"rsmi\":\"O=[CH2:1].[NH:2]([CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[nH:12]1)[CH:13]1[CH2:14][CH2:15][CH2:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.ClCCl.O=C(O)O.[Na+].[Na+].[Na+]>[CH3:1][N:2]([CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[nH:12]1)[CH:13]1[CH2:14][CH2:15][CH2:16][c:17]2[c:18]1[n:19][cH:20][cH:21][cH:22]2\"}",
"molecule": {
"id": "e5we1gdxogdywqidgoh01q9j",
"inchikey": "FSHOCXHHNGCGBX-UHFFFAOYSA-N",
"smiles": "CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21"
},
"children": [
{
"id": "cmisc009p02bd19dd1zw1e78d",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc009o02bb19dd14q85o7r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc009p02be19dd3odwytgb",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "wtdrwv5wwpp31og399ut0wmo",
"parentId": "cmisc009o02bb19dd14q85o7r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080096861A1;0400;565487\",\"rsmi\":\"O=[C:7]1[c:4]2[c:3]([cH:2][cH:1][cH:6][n:5]2)[CH2:21][CH2:20][CH2:19]1.[NH2:8][CH2:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CO.Cl.Cl.B.[Na+]>[cH:1]1[cH:2][c:3]2[c:4]([n:5][cH:6]1)[CH:7]([NH:8][CH2:9][c:10]1[n:11][c:12]3[c:13]([cH:14][cH:15][cH:16][cH:17]3)[nH:18]1)[CH2:19][CH2:20][CH2:21]2\"}",
"molecule": {
"id": "wtdrwv5wwpp31og399ut0wmo",
"inchikey": "YIWUDZZUTVWTFZ-UHFFFAOYSA-N",
"smiles": "c1cnc2c(c1)CCCC2NCc1nc2ccccc2[nH]1"
},
"children": [
{
"id": "cmisc009p02bf19ddcloloku1",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "lvzhuwnn9nyx9bn8vju8l3lv",
"parentId": "cmisc009p02be19dd3odwytgb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lvzhuwnn9nyx9bn8vju8l3lv",
"inchikey": "UCOSRTUSVXHIMK-UHFFFAOYSA-N",
"smiles": "NCc1nc2ccccc2[nH]1"
},
"children": []
},
{
"id": "cmisc009p02bg19ddqjqawz1z",
"routeId": "cmisc009n02b619ddl3vrg7o1",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "JIAKIQWNYAZUJD-UHFFFAOYSA-N",
"smiles": "O=C1CCCc2cccnc21"
},
"children": []
}
]
}
]
},
{
"id": "cmisc009p02bc19dd4pipfr9a",
"routeId": "cmisc009n02b619ddl3vrg7o1",
"moleculeId": "uahxkgyifeepsggk4g6ncj96",
"parentId": "cmisc009o02ba19ddkwqhc078",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uahxkgyifeepsggk4g6ncj96",
"inchikey": "YDCHPLOFQATIDS-UHFFFAOYSA-N",
"smiles": "COC(=O)CBr"
},
"children": []
}
]
}
]
},
{
"id": "cmisc009o02b919ddince20fh",
"routeId": "cmisc009n02b619ddl3vrg7o1",
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"parentId": "cmisc009o02b719dd5pzdz6he",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z8zstocfpmt9l0y6ww2vijwg",
"inchikey": "WOXFMYVTSLAQMO-UHFFFAOYSA-N",
"smiles": "NCc1ccccn1"
},
"children": []
}
]
}
}