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 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzq2009t19dd42txwqq8",
"signature": "3d806015af94d0fb23d3c655977aeac39f33f30f4c15c1c281cbf1b34466d070",
"contentHash": "29fd1a03d1301a0b281ecbb007f7821ca661d1f0cfba5956231e8d38b0c5cf4e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzq2009s19ddqhqvd9y7",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"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": 1
},
"rootNode": {
"id": "cmisbzzq2009u19ddw3dz5pkw",
"routeId": "cmisbzzq2009t19dd42txwqq8",
"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": "cmisbzzq2009v19ddw5jlkzg7",
"routeId": "cmisbzzq2009t19dd42txwqq8",
"moleculeId": "g4me2rpeehm4jrg7n9qqpyh9",
"parentId": "cmisbzzq2009u19ddw3dz5pkw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05541224;;340332\",\"rsmi\":\"O=S(=O)(O[S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15])C(F)(F)F.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:16][cH:17]1>CCN(CC)CC.ClCCl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "g4me2rpeehm4jrg7n9qqpyh9",
"inchikey": "NDTIXHNCNLKURN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisbzzq2009w19ddp9s1efwo",
"routeId": "cmisbzzq2009t19dd42txwqq8",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisbzzq2009v19ddw5jlkzg7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
},
{
"id": "cmisbzzq3009x19ddzzzmry3a",
"routeId": "cmisbzzq2009t19dd42txwqq8",
"moleculeId": "j1vri3t93bmuh93yl9cxfx8i",
"parentId": "cmisbzzq2009v19ddw5jlkzg7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j1vri3t93bmuh93yl9cxfx8i",
"inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
}