Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1
InChiKey
QFTOQNPUUYXBEF-UHFFFAOYSA-N
Route Content Hash
96d51c19268985ae04f57cec0a4a20b296711d603d36d1fa4d20cb1eab5b55f2
Route Signature
1a1dc737a926de64e10afad806025dc5d03522daeb6fbe48e8fbdc229763245c
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": "cmisc09vs001y7qddkypg359d",
"signature": "1a1dc737a926de64e10afad806025dc5d03522daeb6fbe48e8fbdc229763245c",
"contentHash": "96d51c19268985ae04f57cec0a4a20b296711d603d36d1fa4d20cb1eab5b55f2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vs001x7qdd1puzeumn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08462",
"moleculeId": "h487x75tboblx38l7ze3gi4f",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h487x75tboblx38l7ze3gi4f",
"inchikey": "QFTOQNPUUYXBEF-UHFFFAOYSA-N",
"smiles": "O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vs001z7qddm7sizqa0",
"routeId": "cmisc09vs001y7qddkypg359d",
"moleculeId": "h487x75tboblx38l7ze3gi4f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110082130A1;0317;1037065\",\"rsmi\":\"Cl[CH2:10][C:11](=[O:12])[N:13]1[CH2:14][CH2:15][N:16]([CH:17]2[CH2:18][CH2:19][CH2:20]2)[CH2:21][CH2:22]1.[O:1]=[c:2]1[cH:3][cH:4][c:5]2[c:6]([nH:24]1)[CH2:7][CH2:8][NH:9][CH2:23]2>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[c:2]1[cH:3][cH:4][c:5]2[c:6]([nH:24]1)[CH2:7][CH2:8][N:9]([CH2:10][C:11](=[O:12])[N:13]1[CH2:14][CH2:15][N:16]([CH:17]3[CH2:18][CH2:19][CH2:20]3)[CH2:21][CH2:22]1)[CH2:23]2\"}",
"molecule": {
"id": "h487x75tboblx38l7ze3gi4f",
"inchikey": "QFTOQNPUUYXBEF-UHFFFAOYSA-N",
"smiles": "O=C(CN1CCc2[nH]c(=O)ccc2C1)N1CCN(C2CCC2)CC1"
},
"children": [
{
"id": "cmisc09vt00207qddtg8y2wst",
"routeId": "cmisc09vs001y7qddkypg359d",
"moleculeId": "copm55jjt7puqf506hwn43ru",
"parentId": "cmisc09vs001z7qddm7sizqa0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110082130A1;0238;1037043\",\"rsmi\":\"Br[C:2](=[O:1])[CH2:3][Cl:4].[NH:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1>ClCCl.O.O=C(O)O.[Na+]>[O:1]=[C:2]([CH2:3][Cl:4])[N:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1\"}",
"molecule": {
"id": "copm55jjt7puqf506hwn43ru",
"inchikey": "IHZFJXIJFVSHDN-UHFFFAOYSA-N",
"smiles": "O=C(CCl)N1CCN(C2CCC2)CC1"
},
"children": [
{
"id": "cmisc09vt00227qdd8reckg2o",
"routeId": "cmisc09vs001y7qddkypg359d",
"moleculeId": "e6yb8b3ewmzces4crq4gv3id",
"parentId": "cmisc09vt00207qddtg8y2wst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e6yb8b3ewmzces4crq4gv3id",
"inchikey": "WJJKCJYVIICABH-UHFFFAOYSA-N",
"smiles": "C1CC(N2CCNCC2)C1"
},
"children": []
},
{
"id": "cmisc09vt00237qddwq32krv0",
"routeId": "cmisc09vs001y7qddkypg359d",
"moleculeId": "nd3974wx25r77790adtqgcth",
"parentId": "cmisc09vt00207qddtg8y2wst",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nd3974wx25r77790adtqgcth",
"inchikey": "LKRZCUQFUCYWLZ-UHFFFAOYSA-N",
"smiles": "O=C(Br)CCl"
},
"children": []
}
]
},
{
"id": "cmisc09vt00217qddyzxi83sr",
"routeId": "cmisc09vs001y7qddkypg359d",
"moleculeId": "h8aarp0iba8aj38yiivd8vkt",
"parentId": "cmisc09vs001z7qddm7sizqa0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h8aarp0iba8aj38yiivd8vkt",
"inchikey": "JCJJNHQIUYSATB-UHFFFAOYSA-N",
"smiles": "O=c1ccc2c([nH]1)CCNC2"
},
"children": []
}
]
}
}