Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1CCCN1C(=O)NCCn1cncn1
InChiKey
LQZHZGXFNRHERN-UHFFFAOYSA-N
Route Signature
720cbbe95118df0ee015cf0d059daf4742759344009baf7bf9465e6acfd1553e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_90da955f885b9bd6e48d0968",
"signature": "720cbbe95118df0ee015cf0d059daf4742759344009baf7bf9465e6acfd1553e",
"contentHash": "8b4959f12b9b4d15cece3de85cfd722a26dd03bfbee6db58255624dcb6da059e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_35624de2662c1681ce31ea36",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06309",
"moleculeId": "sa_a8033b7094ecbfa8df1b561f",
"smiles": "O=C1CCCN1C(=O)NCCn1cncn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a8033b7094ecbfa8df1b561f",
"inchikey": "LQZHZGXFNRHERN-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1C(=O)NCCn1cncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7954",
"routeId": "sa_90da955f885b9bd6e48d0968",
"moleculeId": "sa_a8033b7094ecbfa8df1b561f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a8033b7094ecbfa8df1b561f",
"inchikey": "LQZHZGXFNRHERN-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1C(=O)NCCn1cncn1"
},
"smiles": "O=C1CCCN1C(=O)NCCn1cncn1",
"reactionStepId": "sa_199d957caed2104b81c01cb6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05120733;;252667\",\"rsmi\":\"Cl[CH2:11][CH2:10][NH:9][C:7]([N:6]1[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]1)=[O:8].[nH:12]1[cH:13][n:14][cH:15][n:16]1>CN(C)C=O.ClCCl.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][n:12]1[cH:13][n:14][cH:15][n:16]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:11][CH2:10][NH:9][C:7]([N:6]1[C:2](=[O:1])[CH2:3][CH2:4][CH2:5]1)=[O:8].[nH:12]1[cH:13][n:14][cH:15][n:16]1>CN(C)C=O.ClCCl.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][n:12]1[cH:13][n:14][cH:15][n:16]1\"}",
"reactionStep": {
"id": "sa_199d957caed2104b81c01cb6",
"reactionHash": "bcfe6e0226dbb0de4c7915c377f6bbff061861a19779f790a81144aedad398c4"
},
"children": [
{
"id": "7955",
"routeId": "sa_90da955f885b9bd6e48d0968",
"moleculeId": "sa_16dad3dd8f0fff5446c4b37e",
"parentId": "7954",
"isLeaf": true,
"molecule": {
"id": "sa_16dad3dd8f0fff5446c4b37e",
"inchikey": "NSPMIYGKQJPBQR-UHFFFAOYSA-N",
"smiles": "c1nc[nH]n1"
},
"smiles": "c1nc[nH]n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7956",
"routeId": "sa_90da955f885b9bd6e48d0968",
"moleculeId": "sa_152edc61abe16daeb2eb7202",
"parentId": "7954",
"isLeaf": false,
"molecule": {
"id": "sa_152edc61abe16daeb2eb7202",
"inchikey": "SBVLJRWQYYOIJY-UHFFFAOYSA-N",
"smiles": "O=C1CCCN1C(=O)NCCCl"
},
"smiles": "O=C1CCCN1C(=O)NCCCl",
"reactionStepId": "sa_57f57271bca1c0652eb88244",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05120733;;252675\",\"rsmi\":\"[C:7](=[O:8])=[N:9][CH2:10][CH2:11][Cl:12].[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][NH:6]1>CCOC(C)=O.Cc1ccccc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][Cl:12]\"},\"mapped_reaction_smiles\":\"[C:7](=[O:8])=[N:9][CH2:10][CH2:11][Cl:12].[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][NH:6]1>CCOC(C)=O.Cc1ccccc1>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[NH:9][CH2:10][CH2:11][Cl:12]\"}",
"reactionStep": {
"id": "sa_57f57271bca1c0652eb88244",
"reactionHash": "114e0280513bf1339d99bbc880e0303816cdb2aef671021eee425003bcbec07d"
},
"children": [
{
"id": "7957",
"routeId": "sa_90da955f885b9bd6e48d0968",
"moleculeId": "sa_9892fc63675aa20069047c01",
"parentId": "7956",
"isLeaf": true,
"molecule": {
"id": "sa_9892fc63675aa20069047c01",
"inchikey": "BCMYXYHEMGPZJN-UHFFFAOYSA-N",
"smiles": "O=C=NCCCl"
},
"smiles": "O=C=NCCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7958",
"routeId": "sa_90da955f885b9bd6e48d0968",
"moleculeId": "sa_5dc74b69eb662809bda53af2",
"parentId": "7956",
"isLeaf": true,
"molecule": {
"id": "sa_5dc74b69eb662809bda53af2",
"inchikey": "HNJBEVLQSNELDL-UHFFFAOYSA-N",
"smiles": "OC1=NCCC1"
},
"smiles": "O=C1CCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}