Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1
InChiKey
LSCBHYHRBJSWGC-UHFFFAOYSA-N
Route Content Hash
4e58a548d7819b42b3208aac30f7432ee25596d575d52611d615f0ac23294546
Route Signature
95f4e8c158f775a33642bb89f5b82d9c025d66b1f97f3eb5c40024d662c379aa
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cro00ada8dd7qme4bxa",
"signature": "66882da708cb0de7b37201a57550a6cd05ec68e7309baf2cacf9dc48ce4784f9",
"contentHash": "b322ec69c62d5cec4029932762d0349060eab7ed340cc8a5a56986c31b6eabec",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0crn00aaa8ddtmxbp24c",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07823",
"moleculeId": "iirnl2r4lnm7vdjfob2xe07e",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iirnl2r4lnm7vdjfob2xe07e",
"inchikey": "LSCBHYHRBJSWGC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cro00aea8ddxjqibqvp",
"routeId": "cmisc0cro00ada8dd7qme4bxa",
"moleculeId": "iirnl2r4lnm7vdjfob2xe07e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05550292;;342733\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][cH:10][cH:9][c:8]([O:7][CH2:6][c:5]2[cH:4][cH:3][c:2]([Cl:1])[cH:21][cH:20]2)[cH:19]1.[NH2:14][CH2:15][CH:16]1[CH2:17][CH2:18]1>CO.ClC(Cl)Cl.B.[Na+]>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][cH:11][c:12]([CH2:13][NH:14][CH2:15][CH:16]3[CH2:17][CH2:18]3)[cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "iirnl2r4lnm7vdjfob2xe07e",
"inchikey": "LSCBHYHRBJSWGC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1"
},
"children": [
{
"id": "cmisc0crp00afa8dd1bikj2im",
"routeId": "cmisc0cro00ada8dd7qme4bxa",
"moleculeId": "ggzskanesjmhjhgnfgtvsa99",
"parentId": "cmisc0cro00aea8ddxjqibqvp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ggzskanesjmhjhgnfgtvsa99",
"inchikey": "IGSKHXTUVXSOMB-UHFFFAOYSA-N",
"smiles": "NCC1CC1"
},
"children": []
},
{
"id": "cmisc0crp00aga8ddp1tbsy8b",
"routeId": "cmisc0cro00ada8dd7qme4bxa",
"moleculeId": "reqxgjeah9vwjfnibie8gsg8",
"parentId": "cmisc0cro00aea8ddxjqibqvp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "reqxgjeah9vwjfnibie8gsg8",
"inchikey": "SBIKVRRNAVDMQC-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(OCc2ccc(Cl)cc2)c1"
},
"children": []
}
]
}
}