Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCCOCCC(N)=NO
InChiKey
ASMDCAJFBBPPBP-UHFFFAOYSA-N
Route Content Hash
1240c4378b47de7295ba7198c579cf623f981d8a8521d44c5e2a5e43fc5c0cd0
Route Signature
f14cb1d9e637718bf162040e0b0ac1c2387edff3b0157d44ea4e491f487d785f
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": "cmisbzzok004g19ddk8nn0rem",
"signature": "f14cb1d9e637718bf162040e0b0ac1c2387edff3b0157d44ea4e491f487d785f",
"contentHash": "1240c4378b47de7295ba7198c579cf623f981d8a8521d44c5e2a5e43fc5c0cd0",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cp9002ia8ddlfffyw13",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05677",
"moleculeId": "s8iv682mza89do1medqpcsvp",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "s8iv682mza89do1medqpcsvp",
"inchikey": "ASMDCAJFBBPPBP-UHFFFAOYSA-N",
"smiles": "CCOCCOCCC(N)=NO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzok004h19ddg3k700tm",
"routeId": "cmisbzzok004g19ddk8nn0rem",
"moleculeId": "s8iv682mza89do1medqpcsvp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105595A1;0257;867656\",\"rsmi\":\"[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][CH2:7][CH2:8][C:9]#[N:10].[NH2:11][OH:12]>CCO>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][CH2:7][CH2:8][C:9]([NH2:10])=[N:11][OH:12]\"}",
"molecule": {
"id": "s8iv682mza89do1medqpcsvp",
"inchikey": "ASMDCAJFBBPPBP-UHFFFAOYSA-N",
"smiles": "CCOCCOCCC(N)=NO"
},
"children": [
{
"id": "cmisbzzok004i19dd3ylg18rk",
"routeId": "cmisbzzok004g19ddk8nn0rem",
"moleculeId": "x8btyy0nuznbfnv9yit9di47",
"parentId": "cmisbzzok004h19ddg3k700tm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100105595A1;0187;867646\",\"rsmi\":\"[CH2:7]=[CH:8][C:9]#[N:10].[CH3:1][CH2:2][O:3][CH2:4][CH2:5][OH:6]>CO.Cl>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][O:6][CH2:7][CH2:8][C:9]#[N:10]\"}",
"molecule": {
"id": "x8btyy0nuznbfnv9yit9di47",
"inchikey": "OKZGPYSFZAVQFG-UHFFFAOYSA-N",
"smiles": "CCOCCOCCC#N"
},
"children": [
{
"id": "cmisbzzol004k19ddlm8fuqg3",
"routeId": "cmisbzzok004g19ddk8nn0rem",
"moleculeId": "iuh06ovku68qpjudvqd57my0",
"parentId": "cmisbzzok004i19dd3ylg18rk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iuh06ovku68qpjudvqd57my0",
"inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N",
"smiles": "C=CC#N"
},
"children": []
},
{
"id": "cmisbzzol004l19dddjurnizf",
"routeId": "cmisbzzok004g19ddk8nn0rem",
"moleculeId": "kh3dgxgljauk2twep151n2mn",
"parentId": "cmisbzzok004i19dd3ylg18rk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kh3dgxgljauk2twep151n2mn",
"inchikey": "ZNQVEEAIQZEUHB-UHFFFAOYSA-N",
"smiles": "CCOCCO"
},
"children": []
}
]
},
{
"id": "cmisbzzol004j19ddnco2j9p6",
"routeId": "cmisbzzok004g19ddk8nn0rem",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisbzzok004h19ddg3k700tm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}