Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1nc2c(N)nc3cc(-n4ccccc4=O)ccc3c2n1CCCOC(C)C
InChiKey
MEXKWXSGNTVMEC-UHFFFAOYSA-N
Route Content Hash
912e8bfa298e5c915fb5fdcddf2538f43ceba5c69ed11c0a6f1d364b827dec62
Route Signature
084b243ab9eec26ad3db716ab927a89d02c6e4c57596aff001871d36a1eca814
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b3k04mn7qddym9c4to0",
"signature": "084b243ab9eec26ad3db716ab927a89d02c6e4c57596aff001871d36a1eca814",
"contentHash": "912e8bfa298e5c915fb5fdcddf2538f43ceba5c69ed11c0a6f1d364b827dec62",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b3k04mm7qdd60p3ez8e",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03310",
"moleculeId": "w74k7rn0pqb6igghw099x0x3",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "MEXKWXSGNTVMEC-UHFFFAOYSA-N",
"smiles": "CCOCc1nc2c(N)nc3cc(-n4ccccc4=O)ccc3c2n1CCCOC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "w74k7rn0pqb6igghw099x0x3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0545;494446\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]2[c:9]([c:8]3[c:7]([n:6][c:5]([CH2:4][O:3][CH2:2][CH3:1])[n:25]3[CH2:26][CH2:27][CH2:28][O:29][CH:30]([CH3:31])[CH3:32])[c:23]([NH2:24])[n:22]2)[cH:21][cH:20]1.[nH:13]1[cH:14][cH:15][cH:16][cH:17][c:18]1=[O:19]>C1COCCO1.CNCCNC.O=P(O)(O)O.[Cu]I.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][c:12](-[n:13]4[cH:14][cH:15][cH:16][cH:17][c:18]4=[O:19])[cH:20][cH:21]3)[n:22][c:23]2[NH2:24])[n:25]1[CH2:26][CH2:27][CH2:28][O:29][CH:30]([CH3:31])[CH3:32]\"}",
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},
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},
"children": [
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"metadata": "{\"ID\":\"US20070213356A1;0494;494437\",\"rsmi\":\"O=[C:5](Cl)[CH2:4][O:3][CH2:2][CH3:1].[NH2:6][c:7]1[c:8]([NH:18][CH2:19][CH2:20][CH2:21][O:22][CH:23]([CH3:24])[CH3:25])[c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][cH:15]2)[n:16][cH:17]1>CC#N.CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][CH2:4][c:5]1[n:6][c:7]2[c:8]([c:9]3[c:10]([cH:11][c:12]([Br:13])[cH:14][cH:15]3)[n:16][cH:17]2)[n:18]1[CH2:19][CH2:20][CH2:21][O:22][CH:23]([CH3:24])[CH3:25]\"}",
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"metadata": "{\"ID\":\"US20070213356A1;0492;494435\",\"rsmi\":\"Cl[c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12.[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH2:8]>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][CH2:6][CH2:7][NH:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][n:15][c:16]2[cH:17][c:18]([Br:19])[cH:20][cH:21][c:22]12\"}",
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}