Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21
InChiKey
KEUQKZPDEMYPBO-UHFFFAOYSA-N
Route Content Hash
5126a2f392d3014b4447b826ee51ed2cdea461095179bc616c18d8ca563fc741
Route Signature
2b603015f07ba3efdb2a9f764e43ac38c2a73ca7e7f06a5ad2a1d5991300d17a
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": "cmisc09zb00dn7qdd82k4onxq",
"signature": "2b603015f07ba3efdb2a9f764e43ac38c2a73ca7e7f06a5ad2a1d5991300d17a",
"contentHash": "5126a2f392d3014b4447b826ee51ed2cdea461095179bc616c18d8ca563fc741",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zb00dm7qdd9c548xax",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07385",
"moleculeId": "kysn3htji7rtf9cjm0p450zi",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kysn3htji7rtf9cjm0p450zi",
"inchikey": "KEUQKZPDEMYPBO-UHFFFAOYSA-N",
"smiles": "CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zc00do7qdd74j6ye7r",
"routeId": "cmisc09zb00dn7qdd82k4onxq",
"moleculeId": "kysn3htji7rtf9cjm0p450zi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06218376B1;;508969\",\"rsmi\":\"I[CH3:1].[S:2]=[c:3]1[nH:4][c:5](=[O:6])[nH:7][cH:8][c:9]1[CH:10]1[c:11]2[c:12]([cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH:13]=[CH:14][c:15]2[c:16]1[n:17][c:18]([CH3:19])[s:20]2>CCO.O.O=C(O)O.[Na+]>[CH3:1][S:2][c:3]1[n:4][c:5](=[O:6])[nH:7][cH:8][c:9]1[CH:10]1[c:11]2[c:12]([cH:21][c:22]([Cl:23])[cH:24][cH:25]2)[CH:13]=[CH:14][c:15]2[c:16]1[n:17][c:18]([CH3:19])[s:20]2\"}",
"molecule": {
"id": "kysn3htji7rtf9cjm0p450zi",
"inchikey": "KEUQKZPDEMYPBO-UHFFFAOYSA-N",
"smiles": "CSc1nc(=O)[nH]cc1C1c2ccc(Cl)cc2C=Cc2sc(C)nc21"
},
"children": [
{
"id": "cmisc09zc00dp7qdda3ccm72s",
"routeId": "cmisc09zb00dn7qdd82k4onxq",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc09zc00do7qdd74j6ye7r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc09zc00dq7qdd5b774w33",
"routeId": "cmisc09zb00dn7qdd82k4onxq",
"moleculeId": "zgohzez4415ml51gefabatvt",
"parentId": "cmisc09zc00do7qdd74j6ye7r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06218376B1;;508968\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:23])S2)cc1.O=[c:22]1[c:16]([CH:15]2[c:4]3[n:3][c:2]([CH3:1])[s:24][c:5]3[CH:6]=[CH:7][c:8]3[c:9]2[cH:10][cH:11][c:12]([Cl:13])[cH:14]3)[cH:17][nH:18][c:19](=[O:20])[nH:21]1>C1COCCO1>[CH3:1][c:2]1[n:3][c:4]2[c:5]([s:24]1)[CH:6]=[CH:7][c:8]1[c:9]([cH:10][cH:11][c:12]([Cl:13])[cH:14]1)[CH:15]2[c:16]1[cH:17][nH:18][c:19](=[O:20])[nH:21][c:22]1=[S:23]\"}",
"molecule": {
"id": "zgohzez4415ml51gefabatvt",
"inchikey": "VWBVAYQVYGKWQQ-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1c[nH]c(=O)[nH]c1=S"
},
"children": [
{
"id": "cmisc09zc00dr7qdd9e8xfc9e",
"routeId": "cmisc09zb00dn7qdd82k4onxq",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisc09zc00dq7qdd5b774w33",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
},
{
"id": "cmisc09zc00ds7qddmds6lx8y",
"routeId": "cmisc09zb00dn7qdd82k4onxq",
"moleculeId": "g71owj164cfcsbc0y7zlteck",
"parentId": "cmisc09zc00dq7qdd5b774w33",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g71owj164cfcsbc0y7zlteck",
"inchikey": "UZNRIJZZALKRGR-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1c[nH]c(=O)[nH]c1=O"
},
"children": []
}
]
}
]
}
}