Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nn(-c2cc(O)c(Cl)cc2F)c(C)c1[N+](=O)[O-]
InChiKey
XDFKQXFDYPQSLO-UHFFFAOYSA-N
Route Content Hash
04bbe562bd0a37ab35690cbe0e3b01efd367cd5b6453593c1c11a787a67015c5
Route Signature
462093a5856c9b43ff8d546cfcd35530f25767e92d729d99cf0f128ba9b4a0e9
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"id": "cmisc0b4604pq7qddamju56es",
"signature": "462093a5856c9b43ff8d546cfcd35530f25767e92d729d99cf0f128ba9b4a0e9",
"contentHash": "04bbe562bd0a37ab35690cbe0e3b01efd367cd5b6453593c1c11a787a67015c5",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4604pp7qddujri9iiz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00199",
"moleculeId": "pkacyf0i1lqzjjhqsty5b6t4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "XDFKQXFDYPQSLO-UHFFFAOYSA-N",
"smiles": "Cc1nn(-c2cc(O)c(Cl)cc2F)c(C)c1[N+](=O)[O-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "pkacyf0i1lqzjjhqsty5b6t4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04752326;;176230\",\"rsmi\":\"CS(=O)(=O)[O:12][c:11]1[c:9]([Cl:10])[cH:8][c:6]([F:7])[c:5](-[n:4]2[n:3][c:2]([CH3:1])[c:16]([N+:17](=[O:18])[O-:19])[c:14]2[CH3:15])[cH:13]1>CCO.Cl.[Na+].O>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([OH:12])[cH:13]2)[c:14]([CH3:15])[c:16]1[N+:17](=[O:18])[O-:19]\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US04752326;;176242\",\"rsmi\":\"O[N+:21](=[O:22])[O-:23].[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]2)[c:18]([CH3:19])[cH:20]1>O.O=S(=O)(O)O>[CH3:1][c:2]1[n:3][n:4](-[c:5]2[c:6]([F:7])[cH:8][c:9]([Cl:10])[c:11]([O:12][S:13]([CH3:14])(=[O:15])=[O:16])[cH:17]2)[c:18]([CH3:19])[c:20]1[N+:21](=[O:22])[O-:23]\"}",
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"metadata": "{\"ID\":\"US04752326;;176245\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([Cl:13])[c:14]([O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20]1>CCO.Cc1ccccc1.O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][n:7]1-[c:8]1[c:9]([F:10])[cH:11][c:12]([Cl:13])[c:14]([O:15][S:16]([CH3:17])(=[O:18])=[O:19])[cH:20]1\"}",
"molecule": {
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"molecule": {
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"smiles": "CS(=O)(=O)Oc1cc(NN)c(F)cc1Cl"
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"metadata": "{\"ID\":\"US04752326;;176248\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[c:10]([F:11])[cH:9][c:7]([Cl:8])[c:6]([O:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:14]1>Cl.O.[Fe].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([NH2:13])[cH:14]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US04752326;;176247\",\"rsmi\":\"O[N+:13](=[O:14])[O-:15].[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[cH:12][cH:16]1>O=S(=O)(O)O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][c:6]1[c:7]([Cl:8])[cH:9][c:10]([F:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16]1\"}",
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}