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 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cvn00pca8dd1tjf3gz1",
"signature": "7f71897e94ed7a8fb0d3be451771d71f4792721ce4d1b0d1e423749bbe2963e8",
"contentHash": "20916b058b9fe9867ca3c234feda42b26a3f88104fd4f2ccd58c8a80d38a938d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cvn00p9a8ddacujr603",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"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": 2
},
"rootNode": {
"id": "cmisc0cvo00pda8ddoyd7p8im",
"routeId": "cmisc0cvn00pca8dd1tjf3gz1",
"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": "cmisc0cvo00pea8ddu8bbbivx",
"routeId": "cmisc0cvn00pca8dd1tjf3gz1",
"moleculeId": "tg3gaznk55a89wuwrebr69l5",
"parentId": "cmisc0cvo00pda8ddoyd7p8im",
"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": "cmisc0cvo00pga8ddmm5561b2",
"routeId": "cmisc0cvn00pca8dd1tjf3gz1",
"moleculeId": "xts5etgl4x8600qwiwq2zgcw",
"parentId": "cmisc0cvo00pea8ddu8bbbivx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xts5etgl4x8600qwiwq2zgcw",
"inchikey": "FUSUHKVFWTUUBE-UHFFFAOYSA-N",
"smiles": "C=CC(C)=O"
},
"children": []
},
{
"id": "cmisc0cvo00pha8ddl3go5hnd",
"routeId": "cmisc0cvn00pca8dd1tjf3gz1",
"moleculeId": "wnjyiotipxupw3ug2o4csmmd",
"parentId": "cmisc0cvo00pea8ddu8bbbivx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wnjyiotipxupw3ug2o4csmmd",
"inchikey": "WZMUVXIXRLICBM-UHFFFAOYSA-N",
"smiles": "CSc1ccc(C=O)cc1F"
},
"children": []
}
]
},
{
"id": "cmisc0cvo00pfa8ddzquty8ok",
"routeId": "cmisc0cvn00pca8dd1tjf3gz1",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc0cvo00pda8ddoyd7p8im",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"children": []
}
]
}
}