Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCC1CCCN1c1ncc(-c2nc(-c3cc(F)ccc3OC)no2)cc1C
InChiKey
JORPSIRWCWEMMU-UHFFFAOYSA-N
Route Content Hash
211e208c708a210896e05a8678fe52288ef615904ad2cabd9a92febb9f2b9972
Route Signature
7da08e9b32904c1226acdfaecb7b060b9477e13f78b738fed5a94bae8102b174
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwsd00f5zfddvyj5zhdy",
"signature": "7da08e9b32904c1226acdfaecb7b060b9477e13f78b738fed5a94bae8102b174",
"contentHash": "211e208c708a210896e05a8678fe52288ef615904ad2cabd9a92febb9f2b9972",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwsc00f4zfddv8bswany",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03253",
"moleculeId": "uic2xtexs4a1xpt8pwrijp1p",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uic2xtexs4a1xpt8pwrijp1p",
"inchikey": "JORPSIRWCWEMMU-UHFFFAOYSA-N",
"smiles": "COCC1CCCN1c1ncc(-c2nc(-c3cc(F)ccc3OC)no2)cc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwsd00f6zfddt9toz098",
"routeId": "cmisbzwsd00f5zfddvyj5zhdy",
"moleculeId": "uic2xtexs4a1xpt8pwrijp1p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404676B2;0627;1299100\",\"rsmi\":\"O=[C:13](O)[c:12]1[cH:11][n:10][c:9]([N:8]2[CH:4]([CH2:3][O:2][CH3:1])[CH2:5][CH2:6][CH2:7]2)[c:28]([CH3:29])[cH:27]1.[NH2:14][C:15]([c:16]1[c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]([F:23])[cH:24]1)=[N:25][OH:26]>CCN(C(C)C)C(C)C.O=C(Cl)C(=O)Cl>[CH3:1][O:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][N:8]1[c:9]1[n:10][cH:11][c:12](-[c:13]2[n:14][c:15](-[c:16]3[c:17]([O:18][CH3:19])[cH:20][cH:21][c:22]([F:23])[cH:24]3)[n:25][o:26]2)[cH:27][c:28]1[CH3:29]\"}",
"molecule": {
"id": "uic2xtexs4a1xpt8pwrijp1p",
"inchikey": "JORPSIRWCWEMMU-UHFFFAOYSA-N",
"smiles": "COCC1CCCN1c1ncc(-c2nc(-c3cc(F)ccc3OC)no2)cc1C"
},
"children": [
{
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"moleculeId": "r1r95pvp4v171d4doat7mdz9",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08404676B2;0381;1299051\",\"rsmi\":\"N#[C:13][c:12]1[cH:11][n:10][c:9]([N:8]2[CH:4]([CH2:3][O:2][CH3:1])[CH2:5][CH2:6][CH2:7]2)[c:17]([CH3:18])[cH:16]1.[OH2:14].[OH2:15]>Cl.[K+]>[CH3:1][O:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][N:8]1[c:9]1[n:10][cH:11][c:12]([C:13](=[O:14])[OH:15])[cH:16][c:17]1[CH3:18]\"}",
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"smiles": "COCC1CCCN1c1ncc(C(=O)O)cc1C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404676B2;0379;1299050\",\"rsmi\":\"F[c:9]1[n:10][cH:11][c:12]([C:13]#[N:14])[cH:15][c:16]1[CH3:17].[CH3:1][O:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][NH:8]1>CCCCO.CCN(C(C)C)C(C)C.CCOC(C)=O>[CH3:1][O:2][CH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][N:8]1[c:9]1[n:10][cH:11][c:12]([C:13]#[N:14])[cH:15][c:16]1[CH3:17]\"}",
"molecule": {
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"smiles": "COCC1CCCN1c1ncc(C#N)cc1C"
},
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"molecule": {
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"smiles": "COCC1CCCN1"
},
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},
{
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"molecule": {
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"smiles": "Cc1cc(C#N)cnc1F"
},
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}
]
},
{
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"molecule": {
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"smiles": "O"
},
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},
{
"id": "cmisbzwse00fbzfddwikr42kg",
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"parentId": "cmisbzwsd00f7zfddz1k3a4vp",
"isLeaf": true,
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"molecule": {
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"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisbzwsd00f8zfddi4sfgr18",
"routeId": "cmisbzwsd00f5zfddvyj5zhdy",
"moleculeId": "u9ce5se446hcx28unh0jkd65",
"parentId": "cmisbzwsd00f6zfddt9toz098",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08404676B2;0304;1299025\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:9][c:10]([F:11])[cH:12][cH:13]1.[NH2:7][OH:8]>CCO>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[N:7][OH:8])[cH:9][c:10]([F:11])[cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "PNCYLEZMFDEBQO-UHFFFAOYSA-N",
"smiles": "COc1ccc(F)cc1C(N)=NO"
},
"children": [
{
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"smiles": "COc1ccc(F)cc1C#N"
},
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},
{
"id": "cmisbzwse00fdzfddeztoymcy",
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"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
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}
]
}
]
}
}