Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1
InChiKey
CJKVXULMAGDWOU-UHFFFAOYSA-N
Route Content Hash
96133df1ef51abae623118cc98911de900e385d4d3b3576eac1cf3900b83b547
Route Signature
bc87af2ff403bfd831528ee0ecea7f4099f4141fe9d7cf3dba80eb8df59ea2d5
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": "cmisbzzqy00d619ddlpng7pn0",
"signature": "bc87af2ff403bfd831528ee0ecea7f4099f4141fe9d7cf3dba80eb8df59ea2d5",
"contentHash": "96133df1ef51abae623118cc98911de900e385d4d3b3576eac1cf3900b83b547",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzqy00d519ddy702nmuq",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08304",
"moleculeId": "nettgcftpd83nrihr2tjmj6n",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nettgcftpd83nrihr2tjmj6n",
"inchikey": "CJKVXULMAGDWOU-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqy00d719dd42ukz9if",
"routeId": "cmisbzzqy00d619ddlpng7pn0",
"moleculeId": "nettgcftpd83nrihr2tjmj6n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115869A1;0352;1211640\",\"rsmi\":\"Br[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1>>[CH3:1][CH2:2][C:3](=[O:4])[N:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "nettgcftpd83nrihr2tjmj6n",
"inchikey": "CJKVXULMAGDWOU-UHFFFAOYSA-N",
"smiles": "CCC(=O)N(Cc1ccccc1)c1cccc(C#N)c1"
},
"children": [
{
"id": "cmisbzzqy00d819dd5jykkslf",
"routeId": "cmisbzzqy00d619ddlpng7pn0",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzzqy00d719dd42ukz9if",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzqz00d919dduera8g7e",
"routeId": "cmisbzzqy00d619ddlpng7pn0",
"moleculeId": "yls7666mbxbdrocxuldw1ark",
"parentId": "cmisbzzqy00d719dd42ukz9if",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115869A1;0176;1211595\",\"rsmi\":\"Cl[C:3]([CH2:2][CH3:1])=[O:4].[NH2:5][c:6]1[cH:7][c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13]1>CN1CCOCC1.Cl.ClCCl>[CH3:1][CH2:2][C:3](=[O:4])[NH:5][c:6]1[cH:7][c:8]([C:9]#[N:10])[cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "yls7666mbxbdrocxuldw1ark",
"inchikey": "GPQZNTIOOWYTON-UHFFFAOYSA-N",
"smiles": "CCC(=O)Nc1cccc(C#N)c1"
},
"children": [
{
"id": "cmisbzzqz00da19ddlolyynqt",
"routeId": "cmisbzzqy00d619ddlpng7pn0",
"moleculeId": "n8tlc2fta7kfssz5h3hsvil8",
"parentId": "cmisbzzqz00d919dduera8g7e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n8tlc2fta7kfssz5h3hsvil8",
"inchikey": "RZWZRACFZGVKFM-UHFFFAOYSA-N",
"smiles": "CCC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzzqz00db19dd98xn3sl2",
"routeId": "cmisbzzqy00d619ddlpng7pn0",
"moleculeId": "bmpfg76ht4pfsz8g578jtw93",
"parentId": "cmisbzzqz00d919dduera8g7e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bmpfg76ht4pfsz8g578jtw93",
"inchikey": "NJXPYZHXZZCTNI-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(N)c1"
},
"children": []
}
]
}
]
}
}