Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21
InChiKey
DBTWDYPKBBODMU-UHFFFAOYSA-N
Route Content Hash
2db805d736672b9d1d8b47616e17322b0b397b26011ae5ee084a1477db81e2bb
Route Signature
06c4d62c4dbaf55c9353f9ad45f59ecbe8a7aa60a3809253afb93d22f9426e61
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fnw003zbodd0okrxbv0",
"signature": "3d6baaf936a55aebe3921bf0ec947c15f949a5016688ec572545e09abddf7594",
"contentHash": "93841f34e8026779ad2731864cbbc2ca74a687497c260e0a959fdd07d3617282",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fnv003wboddar4pxndr",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05797",
"moleculeId": "h2357xpsm37dr7grz5lqdhd1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "h2357xpsm37dr7grz5lqdhd1",
"inchikey": "DBTWDYPKBBODMU-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fnw0040bodd16ayo9z3",
"routeId": "cmisc0fnw003zbodd0okrxbv0",
"moleculeId": "h2357xpsm37dr7grz5lqdhd1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105705A1;0188;869137\",\"rsmi\":\"Cl[c:6]1[c:5]2[n:4][cH:3][n:2]([CH3:1])[c:18]2[n:17][c:15]([Cl:16])[n:14]1.O=C[NH:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1>>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([NH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][cH:13]3)[n:14][c:15]([Cl:16])[n:17][c:18]12\"}",
"molecule": {
"id": "h2357xpsm37dr7grz5lqdhd1",
"inchikey": "DBTWDYPKBBODMU-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccccc3)nc(Cl)nc21"
},
"children": [
{
"id": "cmisc0fnw0041boddv11syvms",
"routeId": "cmisc0fnw003zbodd0okrxbv0",
"moleculeId": "uzoybq45iawy3fotccnlk956",
"parentId": "cmisc0fnw0040bodd16ayo9z3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uzoybq45iawy3fotccnlk956",
"inchikey": "HWMJNDVUIMQFEW-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)nc(Cl)nc21"
},
"children": []
},
{
"id": "cmisc0fnw0042boddlpxky3g5",
"routeId": "cmisc0fnw003zbodd0okrxbv0",
"moleculeId": "ql4vytoakun9owvm8luglghu",
"parentId": "cmisc0fnw0040bodd16ayo9z3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105705A1;0182;869134\",\"rsmi\":\"O[CH:2]=[O:1].[NH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1>>[O:1]=[CH:2][NH:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1\"}",
"molecule": {
"id": "ql4vytoakun9owvm8luglghu",
"inchikey": "DYDNPESBYVVLBO-UHFFFAOYSA-N",
"smiles": "OC=Nc1ccccc1"
},
"children": [
{
"id": "cmisc0fnw0043boddrg1lkoz9",
"routeId": "cmisc0fnw003zbodd0okrxbv0",
"moleculeId": "zh1bm7hn74vn13855grxmwmq",
"parentId": "cmisc0fnw0042boddlpxky3g5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zh1bm7hn74vn13855grxmwmq",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"children": []
},
{
"id": "cmisc0fnx0044bodd6591fwsi",
"routeId": "cmisc0fnw003zbodd0okrxbv0",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc0fnw0042boddlpxky3g5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
]
}
}