Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN1CCN(c2ccc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2F)CC1=O
InChiKey
BDEHKPIOTSEGFE-ZDUSSCGKSA-N
Route Content Hash
4bf67cfe12aad3070cf0df5f1917f3d27e9071e8e2b0204aef1cf66c847aca35
Route Signature
66f18c84ea228b1f6ca0ac0b6e2db9503d0f403e5f58885337945bb29de05a3b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0apu033f7qdd2d1v08zh",
"signature": "66f18c84ea228b1f6ca0ac0b6e2db9503d0f403e5f58885337945bb29de05a3b",
"contentHash": "4bf67cfe12aad3070cf0df5f1917f3d27e9071e8e2b0204aef1cf66c847aca35",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0apt033e7qddvw42q60a",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09631",
"moleculeId": "p7zhqqtk16uso4nm2pkc8jlm",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "BDEHKPIOTSEGFE-ZDUSSCGKSA-N",
"smiles": "COCCN1CCN(c2ccc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2F)CC1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "p7zhqqtk16uso4nm2pkc8jlm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06069145;;473955\",\"rsmi\":\"CS(=O)(=O)O[CH2:17][C@H:16]1[CH2:15][N:14]([c:13]2[cH:12][c:10]([F:11])[c:9]([N:8]3[CH2:7][CH2:6][N:5]([CH2:4][CH2:3][O:2][CH3:1])[C:27](=[O:28])[CH2:26]3)[cH:25][cH:24]2)[C:22](=[O:23])[O:21]1.[N-:18]=[N+:19]=[N-:20]>CN(C)C=O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[c:10]([F:11])[cH:12][c:13]([N:14]3[CH2:15][C@H:16]([CH2:17][N:18]=[N+:19]=[N-:20])[O:21][C:22]3=[O:23])[cH:24][cH:25]2)[CH2:26][C:27]1=[O:28]\"}",
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"smiles": "COCCN1CCN(c2ccc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2F)CC1=O"
},
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},
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"metadata": "{\"ID\":\"US06069145;;473953\",\"rsmi\":\"CCCC(=O)[O:18][CH2:17][C@H:16]1[CH2:15][O:19]1.c1ccc(CO[C:20]([NH:14][c:13]2[cH:12][c:10]([F:11])[c:9]([N:8]3[CH2:7][CH2:6][N:5]([CH2:4][CH2:3][O:2][CH3:1])[C:25](=[O:26])[CH2:24]3)[cH:23][cH:22]2)=[O:21])cc1>C1CCOC1.CN1CCCN(C)C1=O.O=C(O)O.[Li]CCCC.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[c:10]([F:11])[cH:12][c:13]([N:14]3[CH2:15][C@H:16]([CH2:17][OH:18])[O:19][C:20]3=[O:21])[cH:22][cH:23]2)[CH2:24][C:25]1=[O:26]\"}",
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US06069145;;473952\",\"rsmi\":\"Cl[C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[c:10]([F:11])[cH:12][c:13]([NH2:14])[cH:25][cH:26]2)[CH2:27][C:28]1=[O:29]>ClCCl.c1ccncc1>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[c:10]([F:11])[cH:12][c:13]([NH:14][C:15](=[O:16])[O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[CH2:27][C:28]1=[O:29]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US06069145;;473951\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][c:10]([F:11])[c:9]([N:8]2[CH2:7][CH2:6][N:5]([CH2:4][CH2:3][O:2][CH3:1])[C:18](=[O:19])[CH2:17]2)[cH:16][cH:15]1>CCOC(C)=O.CN(C)C=O>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[c:10]([F:11])[cH:12][c:13]([NH2:14])[cH:15][cH:16]2)[CH2:17][C:18]1=[O:19]\"}",
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}