Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1
InChiKey
MACSRRVZIZAYMY-UHFFFAOYSA-N
Route Content Hash
3a08e0c6d368fa8b1b1c165c7495b7535a846de08c5042dff7c8f8ac327a89ca
Route Signature
75a6b413ff66a813a6cee5085fe5a17e834be4f1dc1507f4259e9ccdcd65d8ae
Synthesis route with 8 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0427007t3odd9f985566",
"signature": "75a6b413ff66a813a6cee5085fe5a17e834be4f1dc1507f4259e9ccdcd65d8ae",
"contentHash": "3a08e0c6d368fa8b1b1c165c7495b7535a846de08c5042dff7c8f8ac327a89ca",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisc0426007s3odd3ae10cqn",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00065",
"moleculeId": "jch21x39qoxoqwyf2s547s9h",
"routeLength": 8,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jch21x39qoxoqwyf2s547s9h",
"inchikey": "MACSRRVZIZAYMY-UHFFFAOYSA-N",
"smiles": "CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCOC3CNC3)c2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0427007t3odd9f985566",
"moleculeId": "jch21x39qoxoqwyf2s547s9h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150031674A1;0402;1647280\",\"rsmi\":\"CC(C)(C)OC(=O)[N:34]1[CH2:33][CH:32]([O:31][CH2:30][CH2:29][n:28]2[c:6]3[n:5][c:4]([NH:3][CH2:2][CH3:1])[n:9][cH:8][c:7]3[cH:10][c:11](-[c:12]3[c:13]([Cl:14])[cH:15][c:16](-[c:17]4[n:18][c:19]([CH3:20])[cH:21][n:22][cH:23]4)[cH:24][cH:25]3)[c:26]2=[O:27])[CH2:35]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][NH:3][c:4]1[n:5][c:6]2[c:7]([cH:8][n:9]1)[cH:10][c:11](-[c:12]1[c:13]([Cl:14])[cH:15][c:16](-[c:17]3[n:18][c:19]([CH3:20])[cH:21][n:22][cH:23]3)[cH:24][cH:25]1)[c:26](=[O:27])[n:28]2[CH2:29][CH2:30][O:31][CH:32]1[CH2:33][NH:34][CH2:35]1\"}",
"molecule": {
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},
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{
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"molecule": {
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},
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},
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"metadata": "{\"ID\":\"US20150031674A1;0399;1647277\",\"rsmi\":\"Br[c:10]1[cH:9][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[n:8][cH:7]2)[n:27]([CH2:28][CH2:29][O:30][CH:31]2[CH2:32][N:33]([C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[CH2:41]2)[c:25]1=[O:26].OB(O)[c:11]1[c:12]([Cl:13])[cH:14][c:15](-[c:16]2[n:17][c:18]([CH3:19])[cH:20][n:21][cH:22]2)[cH:23][cH:24]1>CCO.COCCOC.Cc1ccccc1.O.O=C(O)O.[Cs+].[Cs+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10](-[c:11]1[c:12]([Cl:13])[cH:14][c:15](-[c:16]3[n:17][c:18]([CH3:19])[cH:20][n:21][cH:22]3)[cH:23][cH:24]1)[c:25](=[O:26])[n:27]2[CH2:28][CH2:29][O:30][CH:31]1[CH2:32][N:33]([C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[CH2:41]1\"}",
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