Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1
InChiKey
MIHYMSQLSRPNFK-UHFFFAOYSA-N
Route Content Hash
f095c40c5f0c59d9a2320d3be38c3db3fc88071be5b7c4b7040ce2dc98e4ab4b
Route Signature
8f38efbce5c113b23f0175cd4a74bd3f1642de609b4bb80d6bff04e65639f408
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": "cmisbzzpl008719dd4fa6bnu2",
"signature": "8f38efbce5c113b23f0175cd4a74bd3f1642de609b4bb80d6bff04e65639f408",
"contentHash": "f095c40c5f0c59d9a2320d3be38c3db3fc88071be5b7c4b7040ce2dc98e4ab4b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzpl008619ddoblgopon",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09697",
"moleculeId": "q58pegvbqyujfsvn2oa40esf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q58pegvbqyujfsvn2oa40esf",
"inchikey": "MIHYMSQLSRPNFK-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzpl008819dd78h0cgjf",
"routeId": "cmisbzzpl008719dd4fa6bnu2",
"moleculeId": "q58pegvbqyujfsvn2oa40esf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004807A1;0441;420838\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:22][cH:21][cH:20]1.[CH:8]#[C:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19]>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8]#[C:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19])[cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "q58pegvbqyujfsvn2oa40esf",
"inchikey": "MIHYMSQLSRPNFK-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1"
},
"children": [
{
"id": "cmisbzzpl008919ddllr7cyst",
"routeId": "cmisbzzpl008719dd4fa6bnu2",
"moleculeId": "g88f07o0e8reba3ov8ixy5ze",
"parentId": "cmisbzzpl008819dd78h0cgjf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070004807A1;0439;420837\",\"rsmi\":\"Br[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12].[CH:1]#[C:2][CH2:3][OH:4]>CCCC[N+](CCCC)(CCCC)CCCC.CCOCC.O.Br.[Na+].O>[CH:1]#[C:2][CH2:3][O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12]\"}",
"molecule": {
"id": "g88f07o0e8reba3ov8ixy5ze",
"inchikey": "JKXNGBZGOIOKLW-UHFFFAOYSA-N",
"smiles": "C#CCOCCCCCCCBr"
},
"children": [
{
"id": "cmisbzzpm008b19ddnu4gr4sw",
"routeId": "cmisbzzpl008719dd4fa6bnu2",
"moleculeId": "by89b1jt19wgiljhcabbmhtm",
"parentId": "cmisbzzpl008919ddllr7cyst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "by89b1jt19wgiljhcabbmhtm",
"inchikey": "LVWSZGCVEZRFBT-UHFFFAOYSA-N",
"smiles": "BrCCCCCCCBr"
},
"children": []
},
{
"id": "cmisbzzpm008c19ddekxlyxgx",
"routeId": "cmisbzzpl008719dd4fa6bnu2",
"moleculeId": "wd8ztnjsrnht081f9qbsszn9",
"parentId": "cmisbzzpl008919ddllr7cyst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wd8ztnjsrnht081f9qbsszn9",
"inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
"smiles": "C#CCO"
},
"children": []
}
]
},
{
"id": "cmisbzzpl008a19dd2cbxb9lu",
"routeId": "cmisbzzpl008719dd4fa6bnu2",
"moleculeId": "t8hpaa65gnpedova5bzbz692",
"parentId": "cmisbzzpl008819dd78h0cgjf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t8hpaa65gnpedova5bzbz692",
"inchikey": "MUBJNMWVQGHHLG-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cccc(Br)c1"
},
"children": []
}
]
}
}