Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(N)CCN1CCCCC1
InChiKey
WEFUSXCHYBTSKH-UHFFFAOYSA-N
Route Signature
bb79ee3df0c8c24ab975926277743bee811feb0f35758efb24db129fd47e5164
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_55f377667126727b097157e3",
"signature": "bb79ee3df0c8c24ab975926277743bee811feb0f35758efb24db129fd47e5164",
"contentHash": "0f7a840596ab42d3cbc4430cc19edd384704957da62c728b8b15b27c0eabbd42",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_7e2f5234c639304f728744ea",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04884",
"moleculeId": "sa_00f4023f3247671be9ba50d7",
"smiles": "N#CC(N)CCN1CCCCC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_00f4023f3247671be9ba50d7",
"inchikey": "WEFUSXCHYBTSKH-UHFFFAOYSA-N",
"smiles": "N#CC(N)CCN1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15557",
"routeId": "sa_55f377667126727b097157e3",
"moleculeId": "sa_00f4023f3247671be9ba50d7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_00f4023f3247671be9ba50d7",
"inchikey": "WEFUSXCHYBTSKH-UHFFFAOYSA-N",
"smiles": "N#CC(N)CCN1CCCCC1"
},
"smiles": "N#CC(N)CCN1CCCCC1",
"reactionStepId": "sa_988c3e861275ba50a7f6bfc6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06936606B2;0390;694635\",\"rsmi\":\"O=[CH:3][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[N:1]#[CH:2].[NH3:4]>CO.CO.N.Cl.N.[Na+]>[N:1]#[C:2][CH:3]([NH2:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"},\"mapped_reaction_smiles\":\"O=[CH:3][CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1.[N:1]#[CH:2].[NH3:4]>CO.CO.N.Cl.N.[Na+]>[N:1]#[C:2][CH:3]([NH2:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"reactionStep": {
"id": "sa_988c3e861275ba50a7f6bfc6",
"reactionHash": "a11bae06ba2e153704eb0d351a5aa967e48d0d4d93a9594d7f63852fe945d4c7"
},
"children": [
{
"id": "15558",
"routeId": "sa_55f377667126727b097157e3",
"moleculeId": "sa_77777e5db02b7ee2da897f9d",
"parentId": "15557",
"isLeaf": false,
"molecule": {
"id": "sa_77777e5db02b7ee2da897f9d",
"inchikey": "IKXXJTNYNATSSQ-UHFFFAOYSA-N",
"smiles": "O=CCCN1CCCCC1"
},
"smiles": "O=CCCN1CCCCC1",
"reactionStepId": "sa_94afe4f7eb59c915d767d0c4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06936606B2;0389;694634\",\"rsmi\":\"CON(C)[C:2](=[O:1])[CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[O:1]=[CH:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1\"},\"mapped_reaction_smiles\":\"CON(C)[C:2](=[O:1])[CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[O:1]=[CH:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
"reactionStep": {
"id": "sa_94afe4f7eb59c915d767d0c4",
"reactionHash": "8219b4734ebb6a6ca2a7ba8de787e0baa8361c9f58919079509e1f54169dda25"
},
"children": [
{
"id": "15559",
"routeId": "sa_55f377667126727b097157e3",
"moleculeId": "sa_a970fadb14a6855e5a64c09e",
"parentId": "15558",
"isLeaf": true,
"molecule": {
"id": "sa_a970fadb14a6855e5a64c09e",
"inchikey": "NTGFVHFEKLMMGM-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)CCN1CCCCC1"
},
"smiles": "CON(C)C(=O)CCN1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15560",
"routeId": "sa_55f377667126727b097157e3",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "15557",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15561",
"routeId": "sa_55f377667126727b097157e3",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "15557",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}