Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOCCOCCC(N)=NO
InChiKey
ASMDCAJFBBPPBP-UHFFFAOYSA-N
Route Signature
2cfbc7a83bb44ec8384bca12ca36cab2415ad31bb3818dd711f24e24d1c018cf
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_893d54abf314c6d310b03bc3",
"signature": "2cfbc7a83bb44ec8384bca12ca36cab2415ad31bb3818dd711f24e24d1c018cf",
"contentHash": "653d43bc3bd5be980e21e14d60ca99e7153cb6ab2f4ff9de72799bb3fe074276",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_cf3c463c9ceccf2f12596027",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05677",
"moleculeId": "sa_97e5a5ec7c837e8f73dd0c0c",
"smiles": "CCOCCOCCC(N)=NO",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_97e5a5ec7c837e8f73dd0c0c",
"inchikey": "ASMDCAJFBBPPBP-UHFFFAOYSA-N",
"smiles": "CCOCCOCCC(N)=NO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7774",
"routeId": "sa_893d54abf314c6d310b03bc3",
"moleculeId": "sa_97e5a5ec7c837e8f73dd0c0c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_97e5a5ec7c837e8f73dd0c0c",
"inchikey": "ASMDCAJFBBPPBP-UHFFFAOYSA-N",
"smiles": "CCOCCOCCC(N)=NO"
},
"smiles": "CCOCCOCCC(N)=NO",
"reactionStepId": "sa_4fd9795043ab6d38a0f2972e",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"[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]\"}",
"reactionStep": {
"id": "sa_4fd9795043ab6d38a0f2972e",
"reactionHash": "5a6af39814aecb1f9c5fa8b3c062424d030e04028f1c7e090c9fe4ca5a3833eb"
},
"children": [
{
"id": "7775",
"routeId": "sa_893d54abf314c6d310b03bc3",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "7774",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7776",
"routeId": "sa_893d54abf314c6d310b03bc3",
"moleculeId": "sa_0c2299feba9fe7cfd8e13a52",
"parentId": "7774",
"isLeaf": false,
"molecule": {
"id": "sa_0c2299feba9fe7cfd8e13a52",
"inchikey": "OKZGPYSFZAVQFG-UHFFFAOYSA-N",
"smiles": "CCOCCOCCC#N"
},
"smiles": "CCOCCOCCC#N",
"reactionStepId": "sa_66f24b8414f2932cd7e86681",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"[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]\"}",
"reactionStep": {
"id": "sa_66f24b8414f2932cd7e86681",
"reactionHash": "ccd5543c68080a9ab24048dee8291c37795a1498451e1b8a26265c9a97922d8d"
},
"children": [
{
"id": "7777",
"routeId": "sa_893d54abf314c6d310b03bc3",
"moleculeId": "sa_484ec95d5638774e6950ec8c",
"parentId": "7776",
"isLeaf": true,
"molecule": {
"id": "sa_484ec95d5638774e6950ec8c",
"inchikey": "NLHHRLWOUZZQLW-UHFFFAOYSA-N",
"smiles": "C=CC#N"
},
"smiles": "C=CC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7778",
"routeId": "sa_893d54abf314c6d310b03bc3",
"moleculeId": "sa_2576eaf235e4caff6341de26",
"parentId": "7776",
"isLeaf": true,
"molecule": {
"id": "sa_2576eaf235e4caff6341de26",
"inchikey": "ZNQVEEAIQZEUHB-UHFFFAOYSA-N",
"smiles": "CCOCCO"
},
"smiles": "CCOCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}