Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C
InChiKey
XIQBJLMZHSLEHM-UHFFFAOYSA-N
Route Signature
2c49c6befc452df98e315770b31ed5257a798be61f48ac7da964f20fcb0f8213
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2765ece92f4a5e6324dbbd93",
"signature": "2c49c6befc452df98e315770b31ed5257a798be61f48ac7da964f20fcb0f8213",
"contentHash": "462b14e652db3d11246ddf0159ce8499a1a47d9291694be5a59753694f888c4f",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_27da29ca21601d31a11623cc",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05941",
"moleculeId": "sa_fe19c838f5822a8da0251873",
"smiles": "CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fe19c838f5822a8da0251873",
"inchikey": "XIQBJLMZHSLEHM-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7841",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_fe19c838f5822a8da0251873",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fe19c838f5822a8da0251873",
"inchikey": "XIQBJLMZHSLEHM-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C"
},
"smiles": "CCCC(=O)Nc1ccc(Cl)nc1C#CC(C)(C)C",
"reactionStepId": "sa_fdd9ebfac6bc211627bf33f9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150336956A1;0234;1791020\",\"rsmi\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[C:14]#[C:15][C:16]([CH3:17])([CH3:18])[CH3:19]>ClCCl.O.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[C:14]#[C:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"Cl[C:4]([CH2:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[C:14]#[C:15][C:16]([CH3:17])([CH3:18])[CH3:19]>ClCCl.O.c1ccncc1>[CH3:1][CH2:2][CH2:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[n:12][c:13]1[C:14]#[C:15][C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_fdd9ebfac6bc211627bf33f9",
"reactionHash": "3bb0669543414cdd08d730d6f0ad4eed27146fe9cad7b75161e07a9f159026b0"
},
"children": [
{
"id": "7842",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_e8bb413e4bdc619a350ea6e4",
"parentId": "7841",
"isLeaf": true,
"molecule": {
"id": "sa_e8bb413e4bdc619a350ea6e4",
"inchikey": "DVECBJCOGJRVPX-UHFFFAOYSA-N",
"smiles": "CCCC(=O)Cl"
},
"smiles": "CCCC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7843",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_fb2def39809a765cea7e1428",
"parentId": "7841",
"isLeaf": false,
"molecule": {
"id": "sa_fb2def39809a765cea7e1428",
"inchikey": "XXSQAOVPCYJCTA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C#Cc1nc(Cl)ccc1N"
},
"smiles": "CC(C)(C)C#Cc1nc(Cl)ccc1N",
"reactionStepId": "sa_ddf253c4013d06a24c32d574",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150336956A1;0232;1791019\",\"rsmi\":\"I[c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][c:13]1[NH2:14].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.Cc1ccccc1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.N#N.O.[Cu]I>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][c:13]1[NH2:14]\"},\"mapped_reaction_smiles\":\"I[c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][c:13]1[NH2:14].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.Cc1ccccc1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.N#N.O.[Cu]I>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][c:13]1[NH2:14]\"}",
"reactionStep": {
"id": "sa_ddf253c4013d06a24c32d574",
"reactionHash": "ef7e9487023e637415dbf961d30d2073341cbee14d6536dd48949033c23bbb18"
},
"children": [
{
"id": "7844",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_879f232276d83563e597c055",
"parentId": "7843",
"isLeaf": false,
"molecule": {
"id": "sa_879f232276d83563e597c055",
"inchikey": "CWPAZQRTFHRMQI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)nc1I"
},
"smiles": "Nc1ccc(Cl)nc1I",
"reactionStepId": "sa_172c9ce0ce2d4198e8926609",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150336956A1;0230;1791018\",\"rsmi\":\"I[I:9].[NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[n:7][cH:8]1>CCO.O=S(=O)(O)O.[Ag+].[Ag+]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[n:7][c:8]1[I:9]\"},\"mapped_reaction_smiles\":\"I[I:9].[NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[n:7][cH:8]1>CCO.O=S(=O)(O)O.[Ag+].[Ag+]>[NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[n:7][c:8]1[I:9]\"}",
"reactionStep": {
"id": "sa_172c9ce0ce2d4198e8926609",
"reactionHash": "851ac7d42654294ba4e5b1c114aca8fece342d4b537ad810e2b1c711c837d775"
},
"children": [
{
"id": "7845",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_bc6c113460696c6012e3bdf5",
"parentId": "7844",
"isLeaf": true,
"molecule": {
"id": "sa_bc6c113460696c6012e3bdf5",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"smiles": "II",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7846",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_3e08c747e6fa1c4084bf549e",
"parentId": "7844",
"isLeaf": true,
"molecule": {
"id": "sa_3e08c747e6fa1c4084bf549e",
"inchikey": "QAJYCQZQLVENRZ-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)nc1"
},
"smiles": "Nc1ccc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7847",
"routeId": "sa_2765ece92f4a5e6324dbbd93",
"moleculeId": "sa_e4ae78c928ea5a44c128fa17",
"parentId": "7843",
"isLeaf": true,
"molecule": {
"id": "sa_e4ae78c928ea5a44c128fa17",
"inchikey": "PPWNCLVNXGCGAF-UHFFFAOYSA-N",
"smiles": "C#CC(C)(C)C"
},
"smiles": "C#CC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}