Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(Cl)ncc(C(=O)N3CCOCC3)c21
InChiKey
DTPCOBYLDXMLDO-UHFFFAOYSA-N
Route Content Hash
c91d3aa9e6c4e6d3fe3b49387966a7c56d1a2bdc2a066b8ff6261fb060ab2a50
Route Signature
797f8bfa3c13d2760a86568674dae8daa1683978c3d4a04aad5621b55c4e2446
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0alx02nz7qddo2ktrbuk",
"signature": "797f8bfa3c13d2760a86568674dae8daa1683978c3d4a04aad5621b55c4e2446",
"contentHash": "c91d3aa9e6c4e6d3fe3b49387966a7c56d1a2bdc2a066b8ff6261fb060ab2a50",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alx02ny7qddnpi4wgn3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03125",
"moleculeId": "peo47rrh36rqo1x8uleep1pm",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "peo47rrh36rqo1x8uleep1pm",
"inchikey": "DTPCOBYLDXMLDO-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)ncc(C(=O)N3CCOCC3)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0alx02o07qddkot3e8uf",
"routeId": "cmisc0alx02nz7qddo2ktrbuk",
"moleculeId": "peo47rrh36rqo1x8uleep1pm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0296;609270\",\"rsmi\":\"O[C:8]([c:7]1[c:6]2[n:2]([CH3:1])[cH:3][n:4][c:5]2[c:18]([Cl:19])[n:17][cH:16]1)=[O:9].[NH:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[c:7]([C:8](=[O:9])[N:10]1[CH2:11][CH2:12][O:13][CH2:14][CH2:15]1)[cH:16][n:17][c:18]2[Cl:19]\"}",
"molecule": {
"id": "peo47rrh36rqo1x8uleep1pm",
"inchikey": "DTPCOBYLDXMLDO-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)ncc(C(=O)N3CCOCC3)c21"
},
"children": [
{
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"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc0alx02o07qddkot3e8uf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc0aly02o27qdd251czhaw",
"routeId": "cmisc0alx02nz7qddo2ktrbuk",
"moleculeId": "uc88445jl1srd829ywglazsm",
"parentId": "cmisc0alx02o07qddkot3e8uf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0293;609269\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[c:6]2[n:2]([CH3:1])[cH:3][n:4][c:5]2[c:13]([Cl:14])[n:12][cH:11]1)=[O:9]>CO.Cl.[Na+].O>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[c:7]([C:8](=[O:9])[OH:10])[cH:11][n:12][c:13]2[Cl:14]\"}",
"molecule": {
"id": "uc88445jl1srd829ywglazsm",
"inchikey": "AXBQMRPXHUCGFF-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)ncc(C(=O)O)c21"
},
"children": [
{
"id": "cmisc0aly02o37qddjfkw39d9",
"routeId": "cmisc0alx02nz7qddo2ktrbuk",
"moleculeId": "ru0ox5pm9nvyhext2cqxrucw",
"parentId": "cmisc0aly02o27qdd251czhaw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0262;609260\",\"rsmi\":\"CCO[CH:15](OCC)OCC.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]([NH2:16])[c:12]1[NH:13][CH3:14]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]([CH3:14])[cH:15][n:16]2\"}",
"molecule": {
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"inchikey": "PGMRNWAAHFDBRJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c2ncn(C)c12"
},
"children": [
{
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"moleculeId": "wuq94wr4whiqq2vszdlvrcm7",
"parentId": "cmisc0aly02o37qddjfkw39d9",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0258;609258\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:7]([NH:8][CH3:9])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][n:14][c:12]1[Cl:13]>CCCCCC.CCO.[Ni]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][CH3:9])[c:10]([NH2:11])[c:12]([Cl:13])[n:14][cH:15]1\"}",
"molecule": {
"id": "wuq94wr4whiqq2vszdlvrcm7",
"inchikey": "LNJFEZBSTJTQOB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c(N)c1NC"
},
"children": [
{
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"parentId": "cmisc0aly02o47qdd2mdx5yqy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080221097A1;0253;609256\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:17][n:16][c:14]([Cl:15])[c:10]1[N+:11](=[O:12])[O-:13].[NH2:8][CH3:9]>CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([NH:8][CH3:9])[c:10]([N+:11](=[O:12])[O-:13])[c:14]([Cl:15])[n:16][cH:17]1\"}",
"molecule": {
"id": "ozbn41c1l63rg570o5j892l0",
"inchikey": "ZSKQGDAGYNBORF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1NC"
},
"children": [
{
"id": "cmisc0aly02o77qddnv0t8nhg",
"routeId": "cmisc0alx02nz7qddo2ktrbuk",
"moleculeId": "ka5uj8wkrw7fgv7f7fhwuswq",
"parentId": "cmisc0aly02o67qddzfbnfniw",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "VMNMZVKEDHEOEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1Cl"
},
"children": []
},
{
"id": "cmisc0aly02o87qddi84d98iz",
"routeId": "cmisc0alx02nz7qddo2ktrbuk",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0aly02o67qddzfbnfniw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aly02o57qdd5av3mzz1",
"routeId": "cmisc0alx02nz7qddo2ktrbuk",
"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc0aly02o37qddjfkw39d9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vldc024hwp2zyr0atmuxbcc9",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"children": []
}
]
}
]
}
]
}
}