Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCC(C)C(=O)C=CC1CCC(=O)C1CCCCCCCO
InChiKey
DAYHSNDHNYUGAP-UHFFFAOYSA-N
Route Content Hash
8486f97cc721034fd7ba802ef9503868d318ae556ec5f63f3e53f721ad6d1f06
Route Signature
21d25937fe526d99d5b8e035a9af1ecf4daf282c40dd909042ed75c8b9878603
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0afg01zt7qddnb6lzr21",
"signature": "21d25937fe526d99d5b8e035a9af1ecf4daf282c40dd909042ed75c8b9878603",
"contentHash": "8486f97cc721034fd7ba802ef9503868d318ae556ec5f63f3e53f721ad6d1f06",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aff01zs7qdd3p83eqcr",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06274",
"moleculeId": "qmol4w2t2n3dw7c6da9mvrsf",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qmol4w2t2n3dw7c6da9mvrsf",
"inchikey": "DAYHSNDHNYUGAP-UHFFFAOYSA-N",
"smiles": "CCCCC(C)C(=O)C=CC1CCC(=O)C1CCCCCCCO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afg01zu7qddygjqfinc",
"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "qmol4w2t2n3dw7c6da9mvrsf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04325967;;94738\",\"rsmi\":\"C1C[O:15][C:14]2(O1)[CH2:13][CH2:12][CH:11]([CH:10]=[CH:9][C:7]([CH:5]([CH2:4][CH2:3][CH2:2][CH3:1])[CH3:6])=[O:8])[CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][OH:24]>Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][CH:11]1[CH2:12][CH2:13][C:14](=[O:15])[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][OH:24]\"}",
"molecule": {
"id": "qmol4w2t2n3dw7c6da9mvrsf",
"inchikey": "DAYHSNDHNYUGAP-UHFFFAOYSA-N",
"smiles": "CCCCC(C)C(=O)C=CC1CCC(=O)C1CCCCCCCO"
},
"children": [
{
"id": "cmisc0afg01zv7qddrzfxnd92",
"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "eqzkcbi44eaxgn2h9qlsthtk",
"parentId": "cmisc0afg01zu7qddygjqfinc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04325967;;94735\",\"rsmi\":\"O=[CH:10][CH:11]1[CH2:12][CH2:13][C:14]2([O:15][CH2:16][CH2:17][O:18]2)[CH:19]1[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][OH:27].c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:9][C:7]([CH:5]([CH2:4][CH2:3][CH2:2][CH3:1])[CH3:6])=[O:8])cc1>C1CCOC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH:5]([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][CH:11]1[CH2:12][CH2:13][C:14]2([O:15][CH2:16][CH2:17][O:18]2)[CH:19]1[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][OH:27]\"}",
"molecule": {
"id": "eqzkcbi44eaxgn2h9qlsthtk",
"inchikey": "FEHTUSKEAPVNQM-UHFFFAOYSA-N",
"smiles": "CCCCC(C)C(=O)C=CC1CCC2(OCCO2)C1CCCCCCCO"
},
"children": [
{
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"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "lbtyp750962sa9a9o6w01azw",
"parentId": "cmisc0afg01zv7qddrzfxnd92",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lbtyp750962sa9a9o6w01azw",
"inchikey": "QHYDWSOMKUOITK-UHFFFAOYSA-N",
"smiles": "CCCCC(C)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0afh01zx7qddzh1a449t",
"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "ge1q2gn9wdo20oh9o1mkxebb",
"parentId": "cmisc0afg01zv7qddrzfxnd92",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04325967;;94734\",\"rsmi\":\"CC(O)=[O:1].N#[C:2][CH:3]1[CH2:4][CH2:5][C:6]2([O:7][CH2:8][CH2:9][O:10]2)[CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][OH:19]>CC(C)C[Al+]CC(C)C.CCOCC.[HH].c1ccccc1>[O:1]=[CH:2][CH:3]1[CH2:4][CH2:5][C:6]2([O:7][CH2:8][CH2:9][O:10]2)[CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][OH:19]\"}",
"molecule": {
"id": "ge1q2gn9wdo20oh9o1mkxebb",
"inchikey": "XCYJWKOGHKXWJZ-UHFFFAOYSA-N",
"smiles": "O=CC1CCC2(OCCO2)C1CCCCCCCO"
},
"children": [
{
"id": "cmisc0afh01zy7qddcfxgyyqm",
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"moleculeId": "xtizj8ylgd6ik8ysus7j3rqr",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xtizj8ylgd6ik8ysus7j3rqr",
"inchikey": "QTBSBXVTEAMEQO-UHFFFAOYSA-N",
"smiles": "CC(=O)O"
},
"children": []
},
{
"id": "cmisc0afh01zz7qddcpzdvwku",
"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "uppwfy83jjfvy9q0zv48dqzw",
"parentId": "cmisc0afh01zx7qddzh1a449t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04325967;;94733\",\"rsmi\":\"O[CH2:8][CH2:9][OH:10].[N:1]#[C:2][CH:3]1[CH2:4][CH2:5][C:6](=[O:7])[CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][OH:19]>Cc1ccc(S(=O)(=O)O)cc1.c1ccccc1>[N:1]#[C:2][CH:3]1[CH2:4][CH2:5][C:6]2([O:7][CH2:8][CH2:9][O:10]2)[CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][OH:19]\"}",
"molecule": {
"id": "uppwfy83jjfvy9q0zv48dqzw",
"inchikey": "NMIZDQIYXLCYSI-UHFFFAOYSA-N",
"smiles": "N#CC1CCC2(OCCO2)C1CCCCCCCO"
},
"children": [
{
"id": "cmisc0afh02007qddevgemwif",
"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "p8cs2bjk7bzjsnonxgb6z0hs",
"parentId": "cmisc0afh01zz7qddcpzdvwku",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FCBDNJCPZBFBPE-UHFFFAOYSA-N",
"smiles": "N#CC1CCC(=O)C1CCCCCCCO"
},
"children": []
},
{
"id": "cmisc0afh02017qdd04vz5jhg",
"routeId": "cmisc0afg01zt7qddnb6lzr21",
"moleculeId": "tk01vcqvdbi91gdmuscr5z5t",
"parentId": "cmisc0afh01zz7qddcpzdvwku",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tk01vcqvdbi91gdmuscr5z5t",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"children": []
}
]
}
]
}
]
}
]
}
}