Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1
InChiKey
WBOZVBAYZNKBIA-UHFFFAOYSA-N
Route Content Hash
19aa02fa66ac0c8e83c6d43e072f468e0c83dd3273acc4176c4907120b7f26ec
Route Signature
dd70514e1c535b2f9a580474c5fc7500dc8bdad5c16331332b099d74dcdb408d
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09z800d67qddo9yqqt0k",
"signature": "dd70514e1c535b2f9a580474c5fc7500dc8bdad5c16331332b099d74dcdb408d",
"contentHash": "19aa02fa66ac0c8e83c6d43e072f468e0c83dd3273acc4176c4907120b7f26ec",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09z800d57qddiff5myv5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09201",
"moleculeId": "azw804z3c4oo55l7nr38gach",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "azw804z3c4oo55l7nr38gach",
"inchikey": "WBOZVBAYZNKBIA-UHFFFAOYSA-N",
"smiles": "CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09z800d77qddcdy6mxx0",
"routeId": "cmisc09z800d67qddo9yqqt0k",
"moleculeId": "azw804z3c4oo55l7nr38gach",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100041905A1;0131;838045\",\"rsmi\":\"O=C(O[OH:16])c1cccc(Cl)c1.[CH3:1][C:2]([CH2:3][O:4][c:5]1[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([F:13])[cH:14]1)=[CH2:15]>ClCCl.[Na+].O>[CH3:1][C:2]1([CH2:3][O:4][c:5]2[c:6]([N+:7](=[O:8])[O-:9])[cH:10][cH:11][c:12]([F:13])[cH:14]2)[CH2:15][O:16]1\"}",
"molecule": {
"id": "azw804z3c4oo55l7nr38gach",
"inchikey": "WBOZVBAYZNKBIA-UHFFFAOYSA-N",
"smiles": "CC1(COc2cc(F)ccc2[N+](=O)[O-])CO1"
},
"children": [
{
"id": "cmisc09z800d87qddao13iu6c",
"routeId": "cmisc09z800d67qddo9yqqt0k",
"moleculeId": "sddeqluqa3k498ha3wlja87o",
"parentId": "cmisc09z800d77qddcdy6mxx0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100041905A1;0096;838035\",\"rsmi\":\"F[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1.[CH2:1]=[C:2]([CH3:3])[CH2:4][OH:5]>CC(C)(C)O.CCCCC.Cc1ccccc1.O.[K+]>[CH2:1]=[C:2]([CH3:3])[CH2:4][O:5][c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1\"}",
"molecule": {
"id": "sddeqluqa3k498ha3wlja87o",
"inchikey": "OLLPOHYWYALSRE-UHFFFAOYSA-N",
"smiles": "C=C(C)COc1cc(F)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc09z900da7qddfihmqs84",
"routeId": "cmisc09z800d67qddo9yqqt0k",
"moleculeId": "v4lqe76av3hwhto5106tx8d4",
"parentId": "cmisc09z800d87qddao13iu6c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v4lqe76av3hwhto5106tx8d4",
"inchikey": "BYDRTKVGBRTTIT-UHFFFAOYSA-N",
"smiles": "C=C(C)CO"
},
"children": []
},
{
"id": "cmisc09z900db7qddkg1pdax8",
"routeId": "cmisc09z800d67qddo9yqqt0k",
"moleculeId": "myt16dbagtuzia14j9u0y1gz",
"parentId": "cmisc09z800d87qddao13iu6c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "myt16dbagtuzia14j9u0y1gz",
"inchikey": "RJXOVESYJFXCGI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1F"
},
"children": []
}
]
},
{
"id": "cmisc09z900d97qddrw47djuh",
"routeId": "cmisc09z800d67qddo9yqqt0k",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc09z800d77qddcdy6mxx0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
}
}