Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)c1ccc(C(F)(F)F)cn1
InChiKey
WYRKSIGKZKKJAY-UHFFFAOYSA-N
Route Signature
1e9e54c70762769f06f2d7971eab22849b77b37faf962911deaab2bcc3f3ea97
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ca22aa4f499fd1d0da62132f",
"signature": "1e9e54c70762769f06f2d7971eab22849b77b37faf962911deaab2bcc3f3ea97",
"contentHash": "0ac1defe24496ea24bc0487b6a3086aa2952bebd0255506966aed6e0a7b98d95",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8c9fe7b0d5ec63150403ac94",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04923",
"moleculeId": "sa_ae9d107916cf855b0b95306a",
"smiles": "CC(=O)c1ccc(C(F)(F)F)cn1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ae9d107916cf855b0b95306a",
"inchikey": "WYRKSIGKZKKJAY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(C(F)(F)F)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7486",
"routeId": "sa_ca22aa4f499fd1d0da62132f",
"moleculeId": "sa_ae9d107916cf855b0b95306a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ae9d107916cf855b0b95306a",
"inchikey": "WYRKSIGKZKKJAY-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(C(F)(F)F)cn1"
},
"smiles": "CC(=O)c1ccc(C(F)(F)F)cn1",
"reactionStepId": "sa_93c6525f3ce954eb11d5dffb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070043011A1;0410;432737\",\"rsmi\":\"Br[Mg][CH3:1].C1CC[O:3]C1.N#[C:2][c:4]1[n:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1>Cl>[CH3:1][C:2](=[O:3])[c:4]1[n:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Br[Mg][CH3:1].C1CC[O:3]C1.N#[C:2][c:4]1[n:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1>Cl>[CH3:1][C:2](=[O:3])[c:4]1[n:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_93c6525f3ce954eb11d5dffb",
"reactionHash": "801dcd38f234a8af13abba67eccf5e63ff87b6a8edba209f56ee77ca7a7ba116"
},
"children": [
{
"id": "7487",
"routeId": "sa_ca22aa4f499fd1d0da62132f",
"moleculeId": "sa_1f49d1fc04ca53874d94e458",
"parentId": "7486",
"isLeaf": true,
"molecule": {
"id": "sa_1f49d1fc04ca53874d94e458",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"smiles": "[CH3][Mg][Br]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7488",
"routeId": "sa_ca22aa4f499fd1d0da62132f",
"moleculeId": "sa_f60fffcd11c0dc1b54e6e533",
"parentId": "7486",
"isLeaf": false,
"molecule": {
"id": "sa_f60fffcd11c0dc1b54e6e533",
"inchikey": "WDSCJULUXJSJOX-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(F)(F)F)cn1"
},
"smiles": "N#Cc1ccc(C(F)(F)F)cn1",
"reactionStepId": "sa_439fbc60985565213fa4f449",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070043011A1;0407;432736\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1.[N:1]#[CH:2]>CN(C)C=O.N.C#N.[Zn+2]>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"Cl[c:3]1[n:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1.[N:1]#[CH:2]>CN(C)C=O.N.C#N.[Zn+2]>[N:1]#[C:2][c:3]1[n:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_439fbc60985565213fa4f449",
"reactionHash": "c8463932c66548ccac99c555d47b0c0494cb4a655f11149ec9f1d3a80365e508"
},
"children": [
{
"id": "7489",
"routeId": "sa_ca22aa4f499fd1d0da62132f",
"moleculeId": "sa_40e1997a4fa4e986554920e2",
"parentId": "7488",
"isLeaf": true,
"molecule": {
"id": "sa_40e1997a4fa4e986554920e2",
"inchikey": "JFZJMSDDOOAOIV-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Cl)nc1"
},
"smiles": "FC(F)(F)c1ccc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7490",
"routeId": "sa_ca22aa4f499fd1d0da62132f",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "7488",
"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": "7491",
"routeId": "sa_ca22aa4f499fd1d0da62132f",
"moleculeId": "sa_247596aa973327abe43da694",
"parentId": "7486",
"isLeaf": true,
"molecule": {
"id": "sa_247596aa973327abe43da694",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"smiles": "C1CCOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}