Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O
InChiKey
XSLAJNYOOGUDSG-VIFPVBQESA-N
Route Content Hash
a8b3248bd16e4a5a67a58e44ad2797419f1518825871d184dbb01e1931aa140d
Route Signature
9437c958c75a252de33908faab4bb184d6df0a6c33c548aeaf538ce09e055524
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": "cmisbzzpf007l19ddwebqswsb",
"signature": "9437c958c75a252de33908faab4bb184d6df0a6c33c548aeaf538ce09e055524",
"contentHash": "a8b3248bd16e4a5a67a58e44ad2797419f1518825871d184dbb01e1931aa140d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzpf007k19ddrjtrksx6",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08162",
"moleculeId": "egbw0r5lw387118y71cdwmn6",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "egbw0r5lw387118y71cdwmn6",
"inchikey": "XSLAJNYOOGUDSG-VIFPVBQESA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzpf007m19ddxuyyzdjn",
"routeId": "cmisbzzpf007l19ddwebqswsb",
"moleculeId": "egbw0r5lw387118y71cdwmn6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04066635;;35171\",\"rsmi\":\"CO[C:18]([CH2:17][CH2:16][NH:15][C:13]([C@H:12]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][CH2:11]1)=[O:14])=[O:20].[NH3:19]>CO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][C@H:12]1[C:13](=[O:14])[NH:15][CH2:16][CH2:17][C:18]([NH2:19])=[O:20]\"}",
"molecule": {
"id": "egbw0r5lw387118y71cdwmn6",
"inchikey": "XSLAJNYOOGUDSG-VIFPVBQESA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O"
},
"children": [
{
"id": "cmisbzzpf007n19dd03in0za7",
"routeId": "cmisbzzpf007l19ddwebqswsb",
"moleculeId": "v35800l0gdicw8d1mju4qdib",
"parentId": "cmisbzzpf007m19ddxuyyzdjn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04066635;;35170\",\"rsmi\":\"O[C:8](=[O:9])[C@@H:10]1[CH2:11][CH2:12][CH2:13][N:14]1[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21].[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH2:7]>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl.CN(C)C=O.Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][NH:7][C:8](=[O:9])[C@@H:10]1[CH2:11][CH2:12][CH2:13][N:14]1[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21]\"}",
"molecule": {
"id": "v35800l0gdicw8d1mju4qdib",
"inchikey": "VWXJILQIEMIQDH-JTQLQIEISA-N",
"smiles": "COC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisbzzpg007p19ddpkdtob0u",
"routeId": "cmisbzzpf007l19ddwebqswsb",
"moleculeId": "vsx72z7ltvm48ps42cgrbt2a",
"parentId": "cmisbzzpf007n19dd03in0za7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vsx72z7ltvm48ps42cgrbt2a",
"inchikey": "ZQEBQGAAWMOMAI-ZETCQYMHSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O"
},
"children": []
},
{
"id": "cmisbzzpg007q19ddo8z3abl0",
"routeId": "cmisbzzpf007l19ddwebqswsb",
"moleculeId": "dyh5a4oh3qwpr1wfi1kdcfuq",
"parentId": "cmisbzzpf007n19dd03in0za7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyh5a4oh3qwpr1wfi1kdcfuq",
"inchikey": "UZCXPYDBYUEZCV-UHFFFAOYSA-N",
"smiles": "COC(=O)CCN"
},
"children": []
}
]
},
{
"id": "cmisbzzpg007o19ddm2scczxr",
"routeId": "cmisbzzpf007l19ddwebqswsb",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzzpf007m19ddxuyyzdjn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
}
}