Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChiKey
AYYDIRTZCUFMDY-UHFFFAOYSA-N
Route Content Hash
29fd1a03d1301a0b281ecbb007f7821ca661d1f0cfba5956231e8d38b0c5cf4e
Route Signature
3d806015af94d0fb23d3c655977aeac39f33f30f4c15c1c281cbf1b34466d070
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cqd006da8ddcggex4qc",
"signature": "969aa724b4fa2a816b05491fcbe041effe3f28ab88e49d43951411283501a2b1",
"contentHash": "41464547b02634e07a3e59bdfe97a19a19dd7809739701ba3cd3eb403ec1a75f",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cqd006aa8ddjo6c6i3p",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08565",
"moleculeId": "ipdq7ktnxvcmmcfpr7sag7yn",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ipdq7ktnxvcmmcfpr7sag7yn",
"inchikey": "AYYDIRTZCUFMDY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cqe006ea8ddbgdbo32i",
"routeId": "cmisc0cqd006da8ddcggex4qc",
"moleculeId": "ipdq7ktnxvcmmcfpr7sag7yn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05541224;;340333\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1>CCO.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "ipdq7ktnxvcmmcfpr7sag7yn",
"inchikey": "AYYDIRTZCUFMDY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisc0cqf006fa8ddrwer7ixi",
"routeId": "cmisc0cqd006da8ddcggex4qc",
"moleculeId": "g4me2rpeehm4jrg7n9qqpyh9",
"parentId": "cmisc0cqe006ea8ddbgdbo32i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g4me2rpeehm4jrg7n9qqpyh9",
"inchikey": "NDTIXHNCNLKURN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"children": []
}
]
}
}