Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1
InChiKey
GRTBMYNZCBHBDG-UHFFFAOYSA-N
Route Content Hash
9409556f003eaa87fe3db670dcb1fe2f516b4c391bb384f9bfa821462353dedd
Route Signature
9a0cb13513888c5ea721b730d4e134d0d110fb77e49b68faa597dd2321994dc6
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzy8013p19dd9mji1kps",
"signature": "9a0cb13513888c5ea721b730d4e134d0d110fb77e49b68faa597dd2321994dc6",
"contentHash": "9409556f003eaa87fe3db670dcb1fe2f516b4c391bb384f9bfa821462353dedd",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzy8013o19dditfy49pg",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09384",
"moleculeId": "vux4db95gmtyludxhqnv6lra",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vux4db95gmtyludxhqnv6lra",
"inchikey": "GRTBMYNZCBHBDG-UHFFFAOYSA-N",
"smiles": "CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzy8013q19dd5muvour9",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "vux4db95gmtyludxhqnv6lra",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030225064A1;0673;115896\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][c:10]([F:11])[c:12]([S:13][CH3:14])[cH:17][cH:18]1.OS(O[OH:16])=[O:15]>CO.O.[K+]>[CH3:1][C:2](=[O:3])[CH2:4][CH2:5][C:6](=[O:7])[c:8]1[cH:9][c:10]([F:11])[c:12]([S:13]([CH3:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "vux4db95gmtyludxhqnv6lra",
"inchikey": "GRTBMYNZCBHBDG-UHFFFAOYSA-N",
"smiles": "CC(=O)CCC(=O)c1ccc(S(C)(=O)=O)c(F)c1"
},
"children": [
{
"id": "cmisbzzy8013r19ddpdzrymx6",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "tg3gaznk55a89wuwrebr69l5",
"parentId": "cmisbzzy8013q19dd5muvour9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030225064A1;0673;115895\",\"rsmi\":\"[CH2:10]=[CH:11][C:12]([CH3:13])=[O:14].[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:15][cH:16]1>CCN(CC)CC.CCO.Cc1c(CCO)sc[n+]1Cc1ccccc1.Cl>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12]([CH3:13])=[O:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "tg3gaznk55a89wuwrebr69l5",
"inchikey": "SCZXPHLJKMUPFW-UHFFFAOYSA-N",
"smiles": "CSc1ccc(C(=O)CCC(C)=O)cc1F"
},
"children": [
{
"id": "cmisbzzy8013t19dd6fir9ja9",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "xts5etgl4x8600qwiwq2zgcw",
"parentId": "cmisbzzy8013r19ddpdzrymx6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xts5etgl4x8600qwiwq2zgcw",
"inchikey": "FUSUHKVFWTUUBE-UHFFFAOYSA-N",
"smiles": "C=CC(C)=O"
},
"children": []
},
{
"id": "cmisbzzy9013u19ddjobdvxcl",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "wnjyiotipxupw3ug2o4csmmd",
"parentId": "cmisbzzy8013r19ddpdzrymx6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030225064A1;0670;115894\",\"rsmi\":\"F[c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1.[CH3:1][SH:2]>CN(C)C=O.Cl.[Na+]>[CH3:1][S:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "wnjyiotipxupw3ug2o4csmmd",
"inchikey": "WZMUVXIXRLICBM-UHFFFAOYSA-N",
"smiles": "CSc1ccc(C=O)cc1F"
},
"children": [
{
"id": "cmisbzzy9013v19ddm73rukxt",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "gzrtyhv3taxj4o560npyiupv",
"parentId": "cmisbzzy9013u19ddjobdvxcl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gzrtyhv3taxj4o560npyiupv",
"inchikey": "LSDPWZHWYPCBBB-UHFFFAOYSA-N",
"smiles": "CS"
},
"children": []
},
{
"id": "cmisbzzy9013w19ddt0sxbppt",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "thhh5porzk0ailttvc65488b",
"parentId": "cmisbzzy9013u19ddjobdvxcl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "thhh5porzk0ailttvc65488b",
"inchikey": "JPHKMYXKNKLNDF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(F)c(F)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzy8013s19ddpvz2v04g",
"routeId": "cmisbzzy8013p19dd9mji1kps",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisbzzy8013q19dd5muvour9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"children": []
}
]
}
}