Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1
InChiKey
KMUFDNKVCUHNOQ-UHFFFAOYSA-N
Route Content Hash
a0b4c9621977fb13cd91c7a1e89348e07f30dce396ba2047b77130653744dd03
Route Signature
cb850bdfd2940685865c6afbbb6304736665652f5a16864920ccc5bf5b3e3082
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": "cmisbzssy000zxvdd3isxt7wt",
"signature": "cb850bdfd2940685865c6afbbb6304736665652f5a16864920ccc5bf5b3e3082",
"contentHash": "a0b4c9621977fb13cd91c7a1e89348e07f30dce396ba2047b77130653744dd03",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzssy000yxvddw4nx7qu0",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-003/190",
"moleculeId": "rsvmwsogihvs8h0be7txftu1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rsvmwsogihvs8h0be7txftu1",
"inchikey": "KMUFDNKVCUHNOQ-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzssz0010xvdde29t1wpb",
"routeId": "cmisbzssy000zxvdd3isxt7wt",
"moleculeId": "rsvmwsogihvs8h0be7txftu1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "rsvmwsogihvs8h0be7txftu1",
"inchikey": "KMUFDNKVCUHNOQ-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(-n2nc(O)c3c(=O)c4ccc(Cl)cc4[nH]c3c2=O)cc1"
},
"children": [
{
"id": "cmisbzssz0011xvdd5tg1pfvt",
"routeId": "cmisbzssy000zxvdd3isxt7wt",
"moleculeId": "er1zmzczrny394rpqkvcy7dc",
"parentId": "cmisbzssz0010xvdde29t1wpb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "er1zmzczrny394rpqkvcy7dc",
"inchikey": "ZYATZFJUOXJFPY-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc(NN)cc1"
},
"children": []
},
{
"id": "cmisbzssz0012xvddr0qg7h0k",
"routeId": "cmisbzssy000zxvdd3isxt7wt",
"moleculeId": "ctbljvqgg2956ktxuflh2jyg",
"parentId": "cmisbzssz0010xvdde29t1wpb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ctbljvqgg2956ktxuflh2jyg",
"inchikey": "SLPCQFBJADHSKZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc2cc(Cl)ccc2c(O)c1C(=O)OC"
},
"children": [
{
"id": "cmisbzssz0013xvdd1vgpri4a",
"routeId": "cmisbzssy000zxvdd3isxt7wt",
"moleculeId": "kv9barfrsn8n5lbx7hrf18rb",
"parentId": "cmisbzssz0012xvddr0qg7h0k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kv9barfrsn8n5lbx7hrf18rb",
"inchikey": "VHILMKFSCRWWIJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C#CC(=O)OC"
},
"children": []
},
{
"id": "cmisbzssz0014xvddwyu8m77k",
"routeId": "cmisbzssy000zxvdd3isxt7wt",
"moleculeId": "kcslcyzdibasw5jrjn3qi6t2",
"parentId": "cmisbzssz0012xvddr0qg7h0k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcslcyzdibasw5jrjn3qi6t2",
"inchikey": "YPSSCICDVDOEAI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1N"
},
"children": []
}
]
}
]
}
}