Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O
InChiKey
DWKDJPLLMCJWIK-UHFFFAOYSA-N
Route Content Hash
8ae1d79e280775906e76116c8376feeb5887329c1e9a1a65d4f037d2d372d72b
Route Signature
578f04a91ee4166993a826fd016cff96bfbb7031ba040ceb7c3877faf2e13e38
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": "cmisc0b0a049c7qddoo8ah643",
"signature": "578f04a91ee4166993a826fd016cff96bfbb7031ba040ceb7c3877faf2e13e38",
"contentHash": "8ae1d79e280775906e76116c8376feeb5887329c1e9a1a65d4f037d2d372d72b",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0a049b7qddzy5pjmre",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00159",
"moleculeId": "xoez25wgdjrncijkui36tsl1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xoez25wgdjrncijkui36tsl1",
"inchikey": "DWKDJPLLMCJWIK-UHFFFAOYSA-N",
"smiles": "COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0b0a049c7qddoo8ah643",
"moleculeId": "xoez25wgdjrncijkui36tsl1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04367238;;103243\",\"rsmi\":\"CC[O:9][C:7]([C:5](C#N)([c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:11]([O:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:10]1)[CH3:6])=[O:8]>CCO.O.[K+].O>[CH3:1][O:2][c:3]1[c:4]([CH:5]([CH3:6])[C:7](=[O:8])[OH:9])[cH:10][c:11]([O:12][c:13]2[c:14]([Cl:15])[cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"}",
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"smiles": "COc1ccc(Oc2ccccc2Cl)cc1C(C)C(=O)O"
},
"children": [
{
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"metadata": "{\"ID\":\"US04367238;;103242\",\"rsmi\":\"I[CH3:7].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:8]#[N:9])[c:10]1[c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]([O:17][c:18]2[c:19]([Cl:20])[cH:21][cH:22][cH:23][cH:24]2)[cH:25]1>[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([C:8]#[N:9])[c:10]1[c:11]([O:12][CH3:13])[cH:14][cH:15][c:16]([O:17][c:18]2[c:19]([Cl:20])[cH:21][cH:22][cH:23][cH:24]2)[cH:25]1\"}",
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},
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"metadata": "{\"ID\":\"US04367238;;103241\",\"rsmi\":\"CCO[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH2:6]([C:7]#[N:8])[c:9]1[c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]([O:16][c:17]2[c:18]([Cl:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1>CCO.CCO.Cc1ccccc1.[Na+].[Na]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:7]#[N:8])[c:9]1[c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]([O:16][c:17]2[c:18]([Cl:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US04367238;;103240\",\"rsmi\":\"Cl[CH2:5][c:4]1[c:3]([O:2][CH3:1])[cH:19][cH:18][c:9]([O:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:8]1.[CH:6]#[N:7]>CS(C)=O.I.[K+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][C:6]#[N:7])[cH:8][c:9]([O:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15][cH:16][cH:17]2)[cH:18][cH:19]1\"}",
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"smiles": "COc1ccc(Oc2ccccc2Cl)cc1CC#N"
},
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"molecule": {
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"smiles": "C#N"
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{
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"metadata": "{\"ID\":\"US04367238;;103239\",\"rsmi\":\"O=S(Cl)[Cl:6].O[CH2:5][c:4]1[c:3]([O:2][CH3:1])[cH:18][cH:17][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:7]1>c1ccccc1.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([CH2:5][Cl:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
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"metadata": "{\"ID\":\"US04367238;;103238\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>CO.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][OH:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US04367238;;103237\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1>[K+].O>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[cH:7][c:8]([O:9][c:10]2[c:11]([Cl:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
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{
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{
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}
}