Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1
InChiKey
QEAAPUNMNUIJAZ-UHFFFAOYSA-N
Route Content Hash
282f6fa8250bdc22068fb8b3589bb1562226fbda147480e5626e47e1dd4b2b40
Route Signature
404ddc230977c980d7550af95917d851b68752d0e757dd1c20b26e37e3dbdfc6
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fof005yboddiuuh48fy",
"signature": "41e4c4be3613b8f05a562b8f4feb0eaf62967cf0d27cf39964b0419efd5b5df1",
"contentHash": "3e80d5e47165bf837ea458efea6152a50769fa3d410ef9c5960429fc363fbe64",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0foa005hboddiw2xcqqp",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05330",
"moleculeId": "urj7vn94glzpmojzuvelor0j",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "urj7vn94glzpmojzuvelor0j",
"inchikey": "QEAAPUNMNUIJAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fof005zboddve27l074",
"routeId": "cmisc0fof005yboddiuuh48fy",
"moleculeId": "urj7vn94glzpmojzuvelor0j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100222355A1;0202;937125\",\"rsmi\":\"Cl[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:22][CH2:21]Cl.[CH2:11]([C:12]#[N:13])[c:14]1[n:15][cH:16][cH:17][cH:18][c:19]1[Br:20]>CS(C)=O.ClCCl.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]([C:12]#[N:13])([c:14]2[n:15][cH:16][cH:17][cH:18][c:19]2[Br:20])[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "urj7vn94glzpmojzuvelor0j",
"inchikey": "QEAAPUNMNUIJAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C#N)(c2ncccc2Br)CC1"
},
"children": [
{
"id": "cmisc0fof0060boddtj9ry3kj",
"routeId": "cmisc0fof005yboddiuuh48fy",
"moleculeId": "jlxh02yhy7tdnovqbxsnuthi",
"parentId": "cmisc0fof005zboddve27l074",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jlxh02yhy7tdnovqbxsnuthi",
"inchikey": "FQZLNQAUUMSUHT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCCl)CCCl"
},
"children": []
},
{
"id": "cmisc0fof0061boddr7z36zr4",
"routeId": "cmisc0fof005yboddiuuh48fy",
"moleculeId": "yfti6xlrdmsyhdbtajr2qiis",
"parentId": "cmisc0fof005zboddve27l074",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yfti6xlrdmsyhdbtajr2qiis",
"inchikey": "TYSWNHWAGMAOJF-UHFFFAOYSA-N",
"smiles": "N#CCc1ncccc1Br"
},
"children": []
}
]
}
}