Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21
InChiKey
QTDDWERRDWGWBK-SECBINFHSA-N
Route Signature
9c8cdffd0ef95c422f5a7b34516f7dcd6e26f4ed183b2db83157948b99a9b9eb
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0e651b36ae8a6bd69776894a",
"signature": "9c8cdffd0ef95c422f5a7b34516f7dcd6e26f4ed183b2db83157948b99a9b9eb",
"contentHash": "b25bedb99ca572d76e065191c0e585f05f0921346770dd810bb4e594f4878106",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_fdc019d3695d7faf3fd5b27a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07198",
"moleculeId": "sa_2c35f2f556bb9c3b50eb84c0",
"smiles": "CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2c35f2f556bb9c3b50eb84c0",
"inchikey": "QTDDWERRDWGWBK-SECBINFHSA-N",
"smiles": "CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16132",
"routeId": "sa_0e651b36ae8a6bd69776894a",
"moleculeId": "sa_2c35f2f556bb9c3b50eb84c0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2c35f2f556bb9c3b50eb84c0",
"inchikey": "QTDDWERRDWGWBK-SECBINFHSA-N",
"smiles": "CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21"
},
"smiles": "CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21",
"reactionStepId": "sa_d46fe0f85568c14785157011",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08957104B2;0303;1581421\",\"rsmi\":\"C[Si](C)(C)[C:7]#[C:8][c:9]1[c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]1F.[CH3:1][S:2][CH2:3][C@@H:4]([CH3:5])[NH2:6]>>[CH3:1][S:2][CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]12\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:7]#[C:8][c:9]1[c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]1F.[CH3:1][S:2][CH2:3][C@@H:4]([CH3:5])[NH2:6]>>[CH3:1][S:2][CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]12\"}",
"reactionStep": {
"id": "sa_d46fe0f85568c14785157011",
"reactionHash": "431b9fd513125b348dcfb9d03e44af7d45fd22c3d5a173394d42c0fff0bb3001"
},
"children": [
{
"id": "16133",
"routeId": "sa_0e651b36ae8a6bd69776894a",
"moleculeId": "sa_f98bdc85243470cbacbc07e0",
"parentId": "16132",
"isLeaf": false,
"molecule": {
"id": "sa_f98bdc85243470cbacbc07e0",
"inchikey": "WRHZGPNLUOJMCY-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1c(F)ccc(C#N)c1Cl"
},
"smiles": "C[Si](C)(C)C#Cc1c(F)ccc(C#N)c1Cl",
"reactionStepId": "sa_b4478145068efe0ef78c0be9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08957104B2;0283;1581415\",\"rsmi\":\"I[c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([C:13]#[N:14])[c:15]1[Cl:16].[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>C1CCOC1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.[Cu]I.N>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([C:13]#[N:14])[c:15]1[Cl:16]\"},\"mapped_reaction_smiles\":\"I[c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([C:13]#[N:14])[c:15]1[Cl:16].[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>C1CCOC1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.[Cu]I.N>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([C:13]#[N:14])[c:15]1[Cl:16]\"}",
"reactionStep": {
"id": "sa_b4478145068efe0ef78c0be9",
"reactionHash": "4546234f1d1c827f750948b21f0b41e438215591f831d976d844c9f7a9324df7"
},
"children": [
{
"id": "16134",
"routeId": "sa_0e651b36ae8a6bd69776894a",
"moleculeId": "sa_95a9277ba0d873f43bb42b7f",
"parentId": "16133",
"isLeaf": true,
"molecule": {
"id": "sa_95a9277ba0d873f43bb42b7f",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"smiles": "C#C[Si](C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16135",
"routeId": "sa_0e651b36ae8a6bd69776894a",
"moleculeId": "sa_fbd411001fad6ad68bbca453",
"parentId": "16133",
"isLeaf": true,
"molecule": {
"id": "sa_fbd411001fad6ad68bbca453",
"inchikey": "DAKOVCWDJHXVTB-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(F)c(I)c1Cl"
},
"smiles": "N#Cc1ccc(F)c(I)c1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16136",
"routeId": "sa_0e651b36ae8a6bd69776894a",
"moleculeId": "sa_12d084380afc7e3b0aac22c9",
"parentId": "16132",
"isLeaf": true,
"molecule": {
"id": "sa_12d084380afc7e3b0aac22c9",
"inchikey": "ZXGNLASDUYGVFG-SCSAIBSYSA-N",
"smiles": "CSC[C@@H](C)N"
},
"smiles": "CSC[C@@H](C)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}