Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1
InChiKey
MBZBUZCQJZSBAO-CIQOGTPDSA-N
Route Content Hash
305645ca787f09614f1ecc87f2b6e3d1777ece14fcaeef33452247e46ff62386
Route Signature
56e57fe63ac10805069b31a20b2dd005d4543c64ef2a49aa15988faedc9d88a0
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "56e57fe63ac10805069b31a20b2dd005d4543c64ef2a49aa15988faedc9d88a0",
"contentHash": "305645ca787f09614f1ecc87f2b6e3d1777ece14fcaeef33452247e46ff62386",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc046p00ol3oddpyfluyae",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00060",
"moleculeId": "ojuj5dnldfk9w4yswtu0cpxp",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
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"smiles": "CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
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"molecule": {
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"metadata": "{\"ID\":\"US20130231328A1;1341;1417557\",\"rsmi\":\"Cl[S:28]([CH3:29])(=[O:30])=[O:31].[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:32]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][OH:27])[CH2:33][CH2:34]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH:13]([O:14][c:15]2[n:16][cH:17][n:18][c:19]3[c:20]2[c:21]2[c:22]([s:32]3)[CH2:23][CH2:24][C@@H:25]2[CH2:26][O:27][S:28]([CH3:29])(=[O:30])=[O:31])[CH2:33][CH2:34]1\"}",
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