Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1[nH]c(=N)sc1Br
InChiKey
ACKLPWWFGUPXSM-UHFFFAOYSA-N
Route Content Hash
6093ba300f2158f530ec16041c91f2de4717b74bc2d39ce81c87c5ea8a81174b
Route Signature
d1fe87c59df5805da5aceb9e279ee95f5546b21f8f0aee12fda3d0b2a195e222
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cs200bna8dd6m33wvx1",
"signature": "9b95d9a597793a9ef327d94892cad290e601ac804146e94055616cd2f61b3019",
"contentHash": "5fe47360eec1888d4cd80d1d2fdf57a2af6e7dba3908fcd4f4d29b116c70f456",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cs200bka8dda1cfeszt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07430",
"moleculeId": "pxbknk9n5v8bckhoj6upvbpl",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "pxbknk9n5v8bckhoj6upvbpl",
"inchikey": "ACKLPWWFGUPXSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1[nH]c(=N)sc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cs300boa8ddy7y75zx2",
"routeId": "cmisc0cs200bna8dd6m33wvx1",
"moleculeId": "pxbknk9n5v8bckhoj6upvbpl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100274051A1;1158;965858\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:8][c:9]([NH2:10])[n:11]1>CCCCCC.ClC(Cl)(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([Br:7])[s:8][c:9]([NH2:10])[n:11]1\"}",
"molecule": {
"id": "pxbknk9n5v8bckhoj6upvbpl",
"inchikey": "ACKLPWWFGUPXSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1[nH]c(=N)sc1Br"
},
"children": [
{
"id": "cmisc0cs300bpa8ddfrwf6thk",
"routeId": "cmisc0cs200bna8dd6m33wvx1",
"moleculeId": "s61shoxqp6hs78avv4h3amah",
"parentId": "cmisc0cs300boa8ddy7y75zx2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s61shoxqp6hs78avv4h3amah",
"inchikey": "CUWZBHVYLVGOAB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1csc(N)n1"
},
"children": []
},
{
"id": "cmisc0cs300bqa8ddgxbr1i7r",
"routeId": "cmisc0cs200bna8dd6m33wvx1",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0cs300boa8ddy7y75zx2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
}