Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C
InChiKey
XIQBJLMZHSLEHM-UHFFFAOYSA-N
Route Content Hash
bf55d36cd03d77c604e153050a3455d611cdbef16fe928640974f53944979f7e
Route Signature
49c6565851130ad8b2ec89bd4e7b289081fb2493158b184fb04a5dd3d98789c9
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cvx00qca8ddqfw1a447",
"signature": "1d4eed91fc4613e4e07a543afc8d0e6523cfc04cceed8888ad998804f2af30c8",
"contentHash": "1e7a2215487096f79d99ec4c28245762e46ea156aaafdbbd59154d36456e8f35",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cvw00q9a8ddzlj1p1u9",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05941",
"moleculeId": "v4hkfkvxlv5sm3st6wcdkv5r",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v4hkfkvxlv5sm3st6wcdkv5r",
"inchikey": "XIQBJLMZHSLEHM-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cvx00qda8ddqm4ucusd",
"routeId": "cmisc0cvx00qca8ddqfw1a447",
"moleculeId": "v4hkfkvxlv5sm3st6wcdkv5r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336956A1;0234;1791020\",\"rsmi\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[C:14]#[C:15][C:16]([CH3:17])([CH3:18])[CH3:19]>ClCCl.O.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[C:14]#[C:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "v4hkfkvxlv5sm3st6wcdkv5r",
"inchikey": "XIQBJLMZHSLEHM-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C"
},
"children": [
{
"id": "cmisc0cvx00qea8ddx50wu6wt",
"routeId": "cmisc0cvx00qca8ddqfw1a447",
"moleculeId": "emnlzts3sjc3173hpex8nwpe",
"parentId": "cmisc0cvx00qda8ddqm4ucusd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150336956A1;0232;1791019\",\"rsmi\":\"I[c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][c:13]1[NH2:14].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.Cc1ccccc1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.N#N.O.[Cu]I>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][c:13]1[NH2:14]\"}",
"molecule": {
"id": "emnlzts3sjc3173hpex8nwpe",
"inchikey": "XXSQAOVPCYJCTA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C#Cc1nc(Cl)ccc1N"
},
"children": [
{
"id": "cmisc0cvx00qga8ddgyaus9ma",
"routeId": "cmisc0cvx00qca8ddqfw1a447",
"moleculeId": "ymy6l498z48oadrgb4ozknus",
"parentId": "cmisc0cvx00qea8ddx50wu6wt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ymy6l498z48oadrgb4ozknus",
"inchikey": "PPWNCLVNXGCGAF-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0cvx00qha8dd0fla7ya6",
"routeId": "cmisc0cvx00qca8ddqfw1a447",
"moleculeId": "pc5hfzhxzou9fyg7qthsqt36",
"parentId": "cmisc0cvx00qea8ddx50wu6wt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pc5hfzhxzou9fyg7qthsqt36",
"inchikey": "CWPAZQRTFHRMQI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)nc1I"
},
"children": []
}
]
},
{
"id": "cmisc0cvx00qfa8dd4zt6b0rq",
"routeId": "cmisc0cvx00qca8ddqfw1a447",
"moleculeId": "o9s2qi7lp2wjwvv81n2jbvzl",
"parentId": "cmisc0cvx00qda8ddqm4ucusd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o9s2qi7lp2wjwvv81n2jbvzl",
"inchikey": "DVECBJCOGJRVPX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Cl"
},
"children": []
}
]
}
}