Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1
InChiKey
LWGKHBWPXNULPJ-UHFFFAOYSA-N
Route Content Hash
0c2426bf89147e452c670e61e5334e530fb7cfcaa633d266c37d51e30cc6e1ab
Route Signature
ac42555bd2a4a466d7aeade4b1cb398bb119822df17ffedba5cedf0a78876556
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ne00fr5iddeui8fp6j",
"signature": "ac42555bd2a4a466d7aeade4b1cb398bb119822df17ffedba5cedf0a78876556",
"contentHash": "0c2426bf89147e452c670e61e5334e530fb7cfcaa633d266c37d51e30cc6e1ab",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ne00fq5idd58g4pq6g",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06739",
"moleculeId": "k5psytmswf7xdnn3bf99ig0f",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "k5psytmswf7xdnn3bf99ig0f",
"inchikey": "LWGKHBWPXNULPJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07nf00fs5iddaasddmhs",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "k5psytmswf7xdnn3bf99ig0f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120129897A1;0146;1219336\",\"rsmi\":\"O=[C:7]([c:6]1[c:4]([CH3:5])[n:3][c:2]([CH3:1])[n:27]1[CH3:28])[CH2:8]Br.[S:9]=[C:10]([NH:11][c:12]1[c:13]([O:14][CH:15]([CH3:16])[CH3:17])[cH:18][cH:19][c:20]([S:21]([NH2:22])(=[O:23])=[O:24])[cH:25]1)[NH2:26]>CCO>[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6](-[c:7]2[cH:8][s:9][c:10]([NH:11][c:12]3[c:13]([O:14][CH:15]([CH3:16])[CH3:17])[cH:18][cH:19][c:20]([S:21]([NH2:22])(=[O:23])=[O:24])[cH:25]3)[n:26]2)[n:27]1[CH3:28]\"}",
"molecule": {
"id": "k5psytmswf7xdnn3bf99ig0f",
"inchikey": "LWGKHBWPXNULPJ-UHFFFAOYSA-N",
"smiles": "Cc1nc(C)n(C)c1-c1csc(Nc2cc(S(N)(=O)=O)ccc2OC(C)C)n1"
},
"children": [
{
"id": "cmisc07nf00ft5iddffwbddm0",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "mts3eo67wxspzaxqhdd43w6x",
"parentId": "cmisc07nf00fs5iddaasddmhs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120129897A1;0140;1219333\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([N:7]=[C:8]=[S:10])[cH:11][c:12]([S:13]([NH2:14])(=[O:15])=[O:16])[cH:17][cH:18]1.[NH3:9]>CO>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([NH:7][C:8]([NH2:9])=[S:10])[cH:11][c:12]([S:13]([NH2:14])(=[O:15])=[O:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "mts3eo67wxspzaxqhdd43w6x",
"inchikey": "XMXAILUFOITCPE-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(N)(=O)=O)cc1NC(N)=S"
},
"children": [
{
"id": "cmisc07nf00fv5iddfxw71yz2",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "yztd3e3vjxom6axhqjs3x09e",
"parentId": "cmisc07nf00ft5iddffwbddm0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yztd3e3vjxom6axhqjs3x09e",
"inchikey": "CBICBXCCGPHBAL-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(N)(=O)=O)cc1N=C=S"
},
"children": []
},
{
"id": "cmisc07ng00fw5idd6uce3198",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc07nf00ft5iddffwbddm0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
"id": "cmisc07nf00fu5iddjz0srtdl",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "hwdedyl7x0k23ysy7lto9p1p",
"parentId": "cmisc07nf00fs5iddaasddmhs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120129897A1;0102;1219320\",\"rsmi\":\"Br[Br:10].[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6]([C:7](=[O:8])[CH3:9])[n:11]1[CH3:12]>Br.O.O=C(O)O.[Na+]>[CH3:1][c:2]1[n:3][c:4]([CH3:5])[c:6]([C:7](=[O:8])[CH2:9][Br:10])[n:11]1[CH3:12]\"}",
"molecule": {
"id": "hwdedyl7x0k23ysy7lto9p1p",
"inchikey": "FKOMVTVFBZUMNT-UHFFFAOYSA-N",
"smiles": "Cc1nc(C)n(C)c1C(=O)CBr"
},
"children": [
{
"id": "cmisc07ng00fx5idd0bca07fl",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc07nf00fu5iddjz0srtdl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc07ng00fy5iddiw58x1n8",
"routeId": "cmisc07ne00fr5iddeui8fp6j",
"moleculeId": "gy63cwsuwkpjlqiyti9i6jsq",
"parentId": "cmisc07nf00fu5iddjz0srtdl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gy63cwsuwkpjlqiyti9i6jsq",
"inchikey": "PMPCLPHTYZQVSF-UHFFFAOYSA-N",
"smiles": "CC(=O)c1c(C)nc(C)n1C"
},
"children": []
}
]
}
]
}
}