Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O
InChiKey
ZZSSERPNGCHJDT-UHFFFAOYSA-N
Route Content Hash
fa617779be9158a1beb95ad60280db05142a83a9e2ae4e96064f69578969a187
Route Signature
6a3d75cda749826e0fd59c1cfa0223c33f71970318a4ef27ca02ae41547023ec
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": "cmisc09xr008b7qddbada7mr1",
"signature": "6a3d75cda749826e0fd59c1cfa0223c33f71970318a4ef27ca02ae41547023ec",
"contentHash": "fa617779be9158a1beb95ad60280db05142a83a9e2ae4e96064f69578969a187",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xr008a7qdd56cw0947",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06257",
"moleculeId": "fl6ekj1rzz7qgk4ekv8ix01l",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fl6ekj1rzz7qgk4ekv8ix01l",
"inchikey": "ZZSSERPNGCHJDT-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xr008c7qdd4s3c4wxh",
"routeId": "cmisc09xr008b7qddbada7mr1",
"moleculeId": "fl6ekj1rzz7qgk4ekv8ix01l",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140080821A1;0464;1501824\",\"rsmi\":\"O=[C:6]([c:5]1[c:3](=[O:4])[n:2]([CH3:1])[c:25](=[O:26])[n:23]([CH3:24])[c:22]1[CH2:21]Br)[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[NH2:13][c:14]1[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]1>CCO>[CH3:1][n:2]1[c:3](=[O:4])[c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13](-[c:14]3[c:15]([NH2:16])[cH:17][cH:18][cH:19][cH:20]3)[cH:21][c:22]2[n:23]([CH3:24])[c:25]1=[O:26]\"}",
"molecule": {
"id": "fl6ekj1rzz7qgk4ekv8ix01l",
"inchikey": "ZZSSERPNGCHJDT-UHFFFAOYSA-N",
"smiles": "Cn1c(=O)c2c(-c3ccccc3)n(-c3ccccc3N)cc2n(C)c1=O"
},
"children": [
{
"id": "cmisc09xs008d7qdd07jseufp",
"routeId": "cmisc09xr008b7qddbada7mr1",
"moleculeId": "px93e2jnvcwelrb88ko925tv",
"parentId": "cmisc09xr008c7qdd4s3c4wxh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140080821A1;0450;1501820\",\"rsmi\":\"Br[Br:16].[CH3:1][n:2]1[c:3](=[O:4])[c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([CH3:15])[n:17]([CH3:18])[c:19]1=[O:20]>CC(C)=O.ClC(Cl)(Cl)Cl.ClCCl>[CH3:1][n:2]1[c:3](=[O:4])[c:5]([C:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([CH2:15][Br:16])[n:17]([CH3:18])[c:19]1=[O:20]\"}",
"molecule": {
"id": "px93e2jnvcwelrb88ko925tv",
"inchikey": "BARUKSFSFFTJBU-UHFFFAOYSA-N",
"smiles": "Cn1c(CBr)c(C(=O)c2ccccc2)c(=O)n(C)c1=O"
},
"children": [
{
"id": "cmisc09xs008f7qddb7h5a63w",
"routeId": "cmisc09xr008b7qddbada7mr1",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc09xs008d7qdd07jseufp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc09xs008g7qddm3wdriew",
"routeId": "cmisc09xr008b7qddbada7mr1",
"moleculeId": "fsh22nfro4pyaat7tajly3i5",
"parentId": "cmisc09xs008d7qdd07jseufp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fsh22nfro4pyaat7tajly3i5",
"inchikey": "YWUIFHYPUIILNG-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C"
},
"children": []
}
]
},
{
"id": "cmisc09xs008e7qddxg14n9fy",
"routeId": "cmisc09xr008b7qddbada7mr1",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisc09xr008c7qdd4s3c4wxh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
}
]
}
}