Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1
InChiKey
MEVAITBPBRVVFM-UHFFFAOYSA-N
Route Content Hash
a6cc8e1665d85ddc93a8b36825c129df0075e6386ed31cad0dc50b88c2ef56af
Route Signature
f85084b581fb4c6aa8dc2f783a8dc23488fd9dfc7bbf02b7e53d4e97075edb2e
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cu000j4a8dd318xvoqa",
"signature": "542cfc54bb3988a7d8ff396678235dc3623778411320fd9bb72f27c3ea9e237d",
"contentHash": "949b1085535bce90d86ff80e7f356b9f732088ce6eaf30721b0e1654e196cf4d",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cty00ita8ddhfwjon89",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06397",
"moleculeId": "lgg14fit9c9gof0t3s29mobd",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lgg14fit9c9gof0t3s29mobd",
"inchikey": "MEVAITBPBRVVFM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cu100j5a8ddp2t32a2e",
"routeId": "cmisc0cu000j4a8dd318xvoqa",
"moleculeId": "lgg14fit9c9gof0t3s29mobd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120258987A1;0433;1284110\",\"rsmi\":\"O[C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>C1CCOC1.ClCCl.O.O=S(Cl)Cl.[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[C:8]1([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "lgg14fit9c9gof0t3s29mobd",
"inchikey": "MEVAITBPBRVVFM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)C1(c2ccc(Br)cc2)CC1"
},
"children": [
{
"id": "cmisc0cu100j6a8ddfeiliox7",
"routeId": "cmisc0cu000j4a8dd318xvoqa",
"moleculeId": "b3x8lyy1sqodb5vpxh98464p",
"parentId": "cmisc0cu100j5a8ddp2t32a2e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3x8lyy1sqodb5vpxh98464p",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"children": []
},
{
"id": "cmisc0cu100j7a8dd5moj0nc9",
"routeId": "cmisc0cu000j4a8dd318xvoqa",
"moleculeId": "eqil1r3rnuxbwpenok6v0ino",
"parentId": "cmisc0cu100j5a8ddp2t32a2e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eqil1r3rnuxbwpenok6v0ino",
"inchikey": "BYJIXWOWTNEVFO-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CC1"
},
"children": []
}
]
}
}