Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
[N-]=[N+]=NCC1(C2CCCCC2)CCNCC1
InChiKey
WUZAFJKEBCQJMO-UHFFFAOYSA-N
Route Content Hash
a5f2e12b5a402d3f3ab00908bd469a18bd69f7fc63f6c3b5b1f7e2aeb7cf6a4e
Route Signature
0f304c7822e0cbb2676d5fe992c89e083c918c26e30522e93271d04a27d6e43f
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "0f304c7822e0cbb2676d5fe992c89e083c918c26e30522e93271d04a27d6e43f",
"contentHash": "a5f2e12b5a402d3f3ab00908bd469a18bd69f7fc63f6c3b5b1f7e2aeb7cf6a4e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akw02jn7qdd52t82i9y",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00618",
"moleculeId": "qmrcahn1o8uqzk0emqz1eh56",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "WUZAFJKEBCQJMO-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NCC1(C2CCCCC2)CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "qmrcahn1o8uqzk0emqz1eh56",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050239835A1;0210;294322\",\"rsmi\":\"CC(C)(C)OC(=O)[N:14]1[CH2:13][CH2:12][C:5]([CH2:4][N:3]=[N+:2]=[N-:1])([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[CH2:16][CH2:15]1>ClCCl.O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F>[N-:1]=[N+:2]=[N:3][CH2:4][C:5]1([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1\"}",
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"metadata": "{\"ID\":\"US20050239835A1;0189;294315\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][C:11]1([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:23][CH2:22]1.[N-:13]=[N+:14]=[N-:15]>CN(C)C=O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([CH2:12][N:13]=[N+:14]=[N-:15])([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[CH2:22][CH2:23]1\"}",
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{
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{
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}
}