Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cc1ccccc1B(O)O
InChiKey
RKHGTDJJQAVFBK-UHFFFAOYSA-N
Route Signature
724100187d1e2dfa1fb434ed216de10acdea6ac9c432618e828281b19a94c210
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8cbd3b9021ca9e33eb64d255",
"signature": "724100187d1e2dfa1fb434ed216de10acdea6ac9c432618e828281b19a94c210",
"contentHash": "745cd75528886e63b949ff40fa450f23baaf39baffc0f9c410cc31b28ef4365d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_dc0d9b391af4dd61a12dce56",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09440",
"moleculeId": "sa_6e59c6a3f238e1e822e4cdb7",
"smiles": "CC(C)Cc1ccccc1B(O)O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_6e59c6a3f238e1e822e4cdb7",
"inchikey": "RKHGTDJJQAVFBK-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1B(O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8943",
"routeId": "sa_8cbd3b9021ca9e33eb64d255",
"moleculeId": "sa_6e59c6a3f238e1e822e4cdb7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6e59c6a3f238e1e822e4cdb7",
"inchikey": "RKHGTDJJQAVFBK-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1B(O)O"
},
"smiles": "CC(C)Cc1ccccc1B(O)O",
"reactionStepId": "sa_5fb9b45dd5d6ecd7867265c1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160181549A1;0369;1897199\",\"rsmi\":\"Br[c:6]1[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:13][cH:12][cH:11][cH:10]1.CO[B:7]([O:8]C)[O:9]C>C1CCOC1.CCCCCCC.Cl.O.[Li]CCCC>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6]([B:7]([OH:8])[OH:9])[cH:10][cH:11][cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"Br[c:6]1[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:13][cH:12][cH:11][cH:10]1.CO[B:7]([O:8]C)[O:9]C>C1CCOC1.CCCCCCC.Cl.O.[Li]CCCC>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6]([B:7]([OH:8])[OH:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"reactionStep": {
"id": "sa_5fb9b45dd5d6ecd7867265c1",
"reactionHash": "175e72962a52f8e75a2d4c2bfc5fb324f2d9f5aee92d873ff39aef11282cefa2"
},
"children": [
{
"id": "8944",
"routeId": "sa_8cbd3b9021ca9e33eb64d255",
"moleculeId": "sa_56074349e47a9ff8a00da633",
"parentId": "8943",
"isLeaf": false,
"molecule": {
"id": "sa_56074349e47a9ff8a00da633",
"inchikey": "HJQLGKFRJIWWAT-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1Br"
},
"smiles": "CC(C)Cc1ccccc1Br",
"reactionStepId": "sa_83abb036de1dd9c3bd27ee20",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160181549A1;0367;1897198\",\"rsmi\":\"N[c:6]1[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:11][cH:10][cH:9][cH:8]1.[BrH:7]>O.O.O.O.O.O.O.O.O.O.O=C(O)O.O=NO.[Na+].[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][cH:10][cH:11]1\"},\"mapped_reaction_smiles\":\"N[c:6]1[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:11][cH:10][cH:9][cH:8]1.[BrH:7]>O.O.O.O.O.O.O.O.O.O.O=C(O)O.O=NO.[Na+].[Na+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6]([Br:7])[cH:8][cH:9][cH:10][cH:11]1\"}",
"reactionStep": {
"id": "sa_83abb036de1dd9c3bd27ee20",
"reactionHash": "e6913ee9b2160b10c40e7eb11f335e56f970d467ee38ae73a257c2f1fd7fb9b5"
},
"children": [
{
"id": "8945",
"routeId": "sa_8cbd3b9021ca9e33eb64d255",
"moleculeId": "sa_70f4de2e51ba34b93e025a04",
"parentId": "8944",
"isLeaf": true,
"molecule": {
"id": "sa_70f4de2e51ba34b93e025a04",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"smiles": "Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8946",
"routeId": "sa_8cbd3b9021ca9e33eb64d255",
"moleculeId": "sa_8d8c4737db322ea2b792e7ba",
"parentId": "8944",
"isLeaf": true,
"molecule": {
"id": "sa_8d8c4737db322ea2b792e7ba",
"inchikey": "UCDCWSBXWOGCKR-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1ccccc1N"
},
"smiles": "CC(C)Cc1ccccc1N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8947",
"routeId": "sa_8cbd3b9021ca9e33eb64d255",
"moleculeId": "sa_3921eda8cccff81eb2f5828f",
"parentId": "8943",
"isLeaf": true,
"molecule": {
"id": "sa_3921eda8cccff81eb2f5828f",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"smiles": "COB(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}