Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C2CC2)[nH]c(=O)c1C#N
InChiKey
SMGBURLUQWAZGR-UHFFFAOYSA-N
Route Signature
46721f01b694f5b55843a43f9a5a4507e56068f4b639dd18b52745a6fa22b4cf
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bac312df8e487ef7bf2117b8",
"signature": "46721f01b694f5b55843a43f9a5a4507e56068f4b639dd18b52745a6fa22b4cf",
"contentHash": "9f1673c0e9f96922d5c1082e5acf4e0ac99ab4be75770cd7429b2b6e28070282",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_6487e4bfd8ed6206cbcc238c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06528",
"moleculeId": "sa_81429878b93ecf4c3c555827",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_81429878b93ecf4c3c555827",
"inchikey": "SMGBURLUQWAZGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8010",
"routeId": "sa_bac312df8e487ef7bf2117b8",
"moleculeId": "sa_81429878b93ecf4c3c555827",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_81429878b93ecf4c3c555827",
"inchikey": "SMGBURLUQWAZGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N"
},
"smiles": "Cc1cc(C2CC2)[nH]c(=O)c1C#N",
"reactionStepId": "sa_6dc96c252240ed0e24e06fd3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160074394A1;0748;1852101\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:13][C:9](=O)[CH:10]1[CH2:11][CH2:12]1.[CH2:3]([C:4]#[N:5])[C:6](=[O:7])[NH2:8]>C1CCNCC1.CCO.O>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[c:6](=[O:7])[nH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH3:1])[CH2:13][C:9](=O)[CH:10]1[CH2:11][CH2:12]1.[CH2:3]([C:4]#[N:5])[C:6](=[O:7])[NH2:8]>C1CCNCC1.CCO.O>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[c:6](=[O:7])[nH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13]1\"}",
"reactionStep": {
"id": "sa_6dc96c252240ed0e24e06fd3",
"reactionHash": "b7ccd152cb64c3bc109a78de2a33d51a80b7f3dbc214f9017469808967214739"
},
"children": [
{
"id": "8011",
"routeId": "sa_bac312df8e487ef7bf2117b8",
"moleculeId": "sa_f621d53165070dfbfd540bf2",
"parentId": "8010",
"isLeaf": true,
"molecule": {
"id": "sa_f621d53165070dfbfd540bf2",
"inchikey": "DGJMPUGMZIKDRO-UHFFFAOYSA-N",
"smiles": "N#CCC(=N)O"
},
"smiles": "N#CCC(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8012",
"routeId": "sa_bac312df8e487ef7bf2117b8",
"moleculeId": "sa_3142cb2ca97359bbc5fe0f90",
"parentId": "8010",
"isLeaf": false,
"molecule": {
"id": "sa_3142cb2ca97359bbc5fe0f90",
"inchikey": "KLCGMDWRXACELA-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(=O)C1CC1"
},
"smiles": "CC(=O)CC(=O)C1CC1",
"reactionStepId": "sa_450fb6b5b7910fabeb316be0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160074394A1;0746;1852100\",\"rsmi\":\"CCO[C:2]([CH3:1])=[O:3].[CH3:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][C:2](=[O:3])[CH2:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9]1\"},\"mapped_reaction_smiles\":\"CCO[C:2]([CH3:1])=[O:3].[CH3:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][C:2](=[O:3])[CH2:4][C:5](=[O:6])[CH:7]1[CH2:8][CH2:9]1\"}",
"reactionStep": {
"id": "sa_450fb6b5b7910fabeb316be0",
"reactionHash": "0094285cc1e65661943b19f465a02e7578e985526379b9b01fdf67f29c3f4243"
},
"children": [
{
"id": "8013",
"routeId": "sa_bac312df8e487ef7bf2117b8",
"moleculeId": "sa_f424e70484d783b2b7008333",
"parentId": "8012",
"isLeaf": true,
"molecule": {
"id": "sa_f424e70484d783b2b7008333",
"inchikey": "HVCFCNAITDHQFX-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CC1"
},
"smiles": "CC(=O)C1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8014",
"routeId": "sa_bac312df8e487ef7bf2117b8",
"moleculeId": "sa_6bf30f725089b74d691fc82c",
"parentId": "8012",
"isLeaf": true,
"molecule": {
"id": "sa_6bf30f725089b74d691fc82c",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"smiles": "CCOC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}