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 Signature
ea7d930e329d34d1494b2cef7414f899b7106bfe1e7ad89b5ad0dd16e07e9afe
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e56b61697d407096274e0e04",
"signature": "ea7d930e329d34d1494b2cef7414f899b7106bfe1e7ad89b5ad0dd16e07e9afe",
"contentHash": "f18934e8801660b467bcc78e0181a4e045e718d5baa43959510eddd07cbad475",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3de721eef629d8b95ed50a95",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08162",
"moleculeId": "sa_d15b0fce08baf0cec97cb16a",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d15b0fce08baf0cec97cb16a",
"inchikey": "XSLAJNYOOGUDSG-VIFPVBQESA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8518",
"routeId": "sa_e56b61697d407096274e0e04",
"moleculeId": "sa_d15b0fce08baf0cec97cb16a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d15b0fce08baf0cec97cb16a",
"inchikey": "XSLAJNYOOGUDSG-VIFPVBQESA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O"
},
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCC(N)=O",
"reactionStepId": "sa_03cf798d8b94a6d35b2ffec2",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_03cf798d8b94a6d35b2ffec2",
"reactionHash": "16523f17b4e7f9388c6c86874808e2d60ea07fd4f80e61b7a061adf638ff1589"
},
"children": [
{
"id": "8519",
"routeId": "sa_e56b61697d407096274e0e04",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "8518",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8520",
"routeId": "sa_e56b61697d407096274e0e04",
"moleculeId": "sa_04ed851c85e6c7f6f3d47a32",
"parentId": "8518",
"isLeaf": false,
"molecule": {
"id": "sa_04ed851c85e6c7f6f3d47a32",
"inchikey": "VWXJILQIEMIQDH-JTQLQIEISA-N",
"smiles": "COC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C"
},
"smiles": "COC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C",
"reactionStepId": "sa_d60e7779dbb22f3e4620e1d7",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_d60e7779dbb22f3e4620e1d7",
"reactionHash": "bda504d70f7411bd08e153d6b697f4ed5e9d65647f763d6362b9d78cf9d4a333"
},
"children": [
{
"id": "8521",
"routeId": "sa_e56b61697d407096274e0e04",
"moleculeId": "sa_90adaa5fe4d82e870c9ddc98",
"parentId": "8520",
"isLeaf": true,
"molecule": {
"id": "sa_90adaa5fe4d82e870c9ddc98",
"inchikey": "UZCXPYDBYUEZCV-UHFFFAOYSA-N",
"smiles": "COC(=O)CCN"
},
"smiles": "COC(=O)CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8522",
"routeId": "sa_e56b61697d407096274e0e04",
"moleculeId": "sa_aa1bb57d6e41566b5db67550",
"parentId": "8520",
"isLeaf": true,
"molecule": {
"id": "sa_aa1bb57d6e41566b5db67550",
"inchikey": "ZQEBQGAAWMOMAI-ZETCQYMHSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}