Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)c1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cs1
InChiKey
XEXQLAMWOWYSMH-UHFFFAOYSA-N
Route Content Hash
54d9375e82854aa27524cbe7bbb93ce5580882fa54672044da5c50fe6c8bc232
Route Signature
b3ac7ff3d9301c6cc836fccf80650c90a884d3c0269c4dd06502408f065f40fe
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cx000ula8ddiqqky5xq",
"signature": "474e7d5eb40cd47b26a8de3742ab822afa7e10cbc9265a22ea64f16e2fe9c24f",
"contentHash": "58b49979a4732f6ae74659bf74e9c8a8708b31f5c5dd66113d75de169b06c1d5",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cwz00uia8ddadgohkyi",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09268",
"moleculeId": "yxqdpzvr7lcyk58x59wk91we",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yxqdpzvr7lcyk58x59wk91we",
"inchikey": "XEXQLAMWOWYSMH-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cx000uma8ddbmzk61b9",
"routeId": "cmisc0cx000ula8ddiqqky5xq",
"moleculeId": "yxqdpzvr7lcyk58x59wk91we",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06288091B1;;525969\",\"rsmi\":\"O[C:12](=[O:13])[CH2:14][N:15]([CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29].[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([NH2:11])[cH:30][cH:31]2)[cH:32][s:33]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]([CH3:3])[c:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[CH2:14][N:15]([CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30][cH:31]2)[cH:32][s:33]1\"}",
"molecule": {
"id": "yxqdpzvr7lcyk58x59wk91we",
"inchikey": "XEXQLAMWOWYSMH-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc(NC(=O)CN(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cs1"
},
"children": [
{
"id": "cmisc0cx000una8ddcdhjcmg4",
"routeId": "cmisc0cx000ula8ddiqqky5xq",
"moleculeId": "lod3asks94chljx776j1uttm",
"parentId": "cmisc0cx000uma8ddbmzk61b9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lod3asks94chljx776j1uttm",
"inchikey": "JTJQIUJKAQDRJR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CC(=O)O)Cc1ccccc1"
},
"children": []
},
{
"id": "cmisc0cx000uoa8dd7x89bntc",
"routeId": "cmisc0cx000ula8ddiqqky5xq",
"moleculeId": "pfgftv9h5y2pz9tve66suy9b",
"parentId": "cmisc0cx000uma8ddbmzk61b9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pfgftv9h5y2pz9tve66suy9b",
"inchikey": "DIQKKCVWFKETQV-UHFFFAOYSA-N",
"smiles": "CN(C)c1nc(-c2ccc(N)cc2)cs1"
},
"children": []
}
]
}
}