Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCc1nc2c(N)nc3cc(N4CCCC4=O)ccc3c2n1CCCOC(C)C
InChiKey
HOWZPZVIYSWHGS-UHFFFAOYSA-N
Route Content Hash
bfc866e0ce02df6084db9fe969f4ee269038c172501ad13107f2d9da7b10505f
Route Signature
e7fdf44ef116528a80e9d3280783847c141b19295046c7b67abdd070d2b4fde3
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": "cmisc0b5o04w17qdd82onrjr7",
"signature": "e7fdf44ef116528a80e9d3280783847c141b19295046c7b67abdd070d2b4fde3",
"contentHash": "bfc866e0ce02df6084db9fe969f4ee269038c172501ad13107f2d9da7b10505f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5o04w07qddktpiuz27",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07417",
"moleculeId": "c4v3ltnkwg7u3qpbzzmlua5p",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"smiles": "CCOCc1nc2c(N)nc3cc(N4CCCC4=O)ccc3c2n1CCCOC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070213356A1;0503;494441\",\"rsmi\":\"[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[CH2:14][CH2:15][CH2:16][C:17]4=[O:18])[cH:19][cH:20]3)[n:21][cH:22]2)[n:24]1[CH2:25][CH2:26][CH2:27][O:28][CH:29]([CH3:30])[CH3:31].[NH3:23]>ClC(Cl)Cl.O=C(OO)c1cccc(Cl)c1.O=S(=O)(Cl)c1ccccc1.O>[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[CH2:14][CH2:15][CH2:16][C:17]4=[O:18])[cH:19][cH:20]3)[n:21][c:22]2[NH2:23])[n:24]1[CH2:25][CH2:26][CH2:27][O:28][CH:29]([CH3:30])[CH3:31]\"}",
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},
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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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