Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(C#N)C1CCC2(CC1)OCCO2
InChiKey
UVBHJMKYLQOHTO-UHFFFAOYSA-N
Route Signature
d62212f82922cec841e43d3a0e1f2ef2c890cf1afb870892baace4c4a71c0cb9
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cte00gqa8ddxjc9xupz",
"signature": "76a80b78fd25dfd2efd24f200183a98ab1fab8e625d53416260347e20dc81171",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0ctc00gga8ddfcsr4bbl",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04655",
"moleculeId": "nlkin1ue3qm0aj19v4q5f6jt",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nlkin1ue3qm0aj19v4q5f6jt",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cte00gra8dd4brw6lpn",
"routeId": "cmisc0cte00gqa8ddxjc9xupz",
"moleculeId": "nlkin1ue3qm0aj19v4q5f6jt",
"parentId": null,
"reactionStepId": "klrum59buvsn8vcvh2zlujrd",
"isLeaf": false,
"molecule": {
"id": "nlkin1ue3qm0aj19v4q5f6jt",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"reactionStep": {
"id": "klrum59buvsn8vcvh2zlujrd",
"reactionHash": "a92d486c3e8b9d5606547f418c784bd5e67c2ee47ac0f4107c55c8e12c2664e2",
"template": null,
"metadata": "{\"ID\":\"US20090286833A1;1015;794076\",\"rsmi\":\"O=[CH:4][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2.[CH:5]#[N:6].[CH3:1][NH:2][CH3:3]>CO.Cl.O.[K+]>[CH3:1][N:2]([CH3:3])[CH:4]([C:5]#[N:6])[CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"}"
},
"children": [
{
"id": "cmisc0cte00gsa8dd4vlziu3n",
"routeId": "cmisc0cte00gqa8ddxjc9xupz",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0cte00gra8dd4brw6lpn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0cte00gta8dd3mj27e4u",
"routeId": "cmisc0cte00gqa8ddxjc9xupz",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc0cte00gra8dd4brw6lpn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0cte00gua8ddp754vrbu",
"routeId": "cmisc0cte00gqa8ddxjc9xupz",
"moleculeId": "r4ooz49sdvq5jid22qee3i3k",
"parentId": "cmisc0cte00gra8dd4brw6lpn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r4ooz49sdvq5jid22qee3i3k",
"inchikey": "HFBULKBCEFQYCJ-UHFFFAOYSA-N",
"smiles": "O=CC1CCC2(CC1)OCCO2"
},
"reactionStep": null,
"children": []
}
]
}
}