Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1
InChiKey
LBZQFFFTLYPPTJ-UHFFFAOYSA-N
Route Signature
565c8ddb2e53cbc1f48cc03df06127cb4080033415ea4e2ddd396356b6511ba2
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_95670ed82792effe8f3ecaee",
"signature": "565c8ddb2e53cbc1f48cc03df06127cb4080033415ea4e2ddd396356b6511ba2",
"contentHash": "9f030df0b2efa757f286c18bb4ee892416686db35cafffb8026ce2dcf004fca1",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_7a4ed2ddd4752f51e99250b6",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08884",
"moleculeId": "sa_37a0d223cc8dc3ce74b52e5d",
"smiles": "CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_37a0d223cc8dc3ce74b52e5d",
"inchikey": "LBZQFFFTLYPPTJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11941",
"routeId": "sa_95670ed82792effe8f3ecaee",
"moleculeId": "sa_37a0d223cc8dc3ce74b52e5d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_37a0d223cc8dc3ce74b52e5d",
"inchikey": "LBZQFFFTLYPPTJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1"
},
"smiles": "CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1",
"reactionStepId": "sa_5cfeb326f0cf636f8db8f502",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175747A1;0107;1713661\",\"rsmi\":\"I[c:11]1[cH:10][cH:9][c:8]([O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:28][cH:27]1.[CH:12]#[C:13][c:14]1[cH:15][cH:16][c:17]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[cH:25][cH:26]1>CC(C)NC(C)C.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.I[Cu]I>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][cH:16][c:17]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"I[c:11]1[cH:10][cH:9][c:8]([O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:28][cH:27]1.[CH:12]#[C:13][c:14]1[cH:15][cH:16][c:17]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[cH:25][cH:26]1>CC(C)NC(C)C.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.I[Cu]I>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][cH:16][c:17]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_5cfeb326f0cf636f8db8f502",
"reactionHash": "ee4a65d5c2081b6d75599af34a7ebe8d38dd63ec0ecbaa2495bdaaf9252783e5"
},
"children": [
{
"id": "11942",
"routeId": "sa_95670ed82792effe8f3ecaee",
"moleculeId": "sa_7baad31a3d0004a712a5f314",
"parentId": "11941",
"isLeaf": false,
"molecule": {
"id": "sa_7baad31a3d0004a712a5f314",
"inchikey": "KBIJVGKRGIADQH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(OCCCCCC)cc1"
},
"smiles": "C#Cc1ccc(OCCCCCC)cc1",
"reactionStepId": "sa_81915565c607e495698758ee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175747A1;0106;1713660\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:14][cH:15]1>C1CCOC1.CO.O.[K+].O>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:14][cH:15]1>C1CCOC1.CO.O.[K+].O>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_81915565c607e495698758ee",
"reactionHash": "adb36cf87c75854f99b172d05e15b7a0cc1582f589374d8b5d8e2f317e179ab1"
},
"children": [
{
"id": "11943",
"routeId": "sa_95670ed82792effe8f3ecaee",
"moleculeId": "sa_56e9cfeec3b57b8215348bed",
"parentId": "11942",
"isLeaf": true,
"molecule": {
"id": "sa_56e9cfeec3b57b8215348bed",
"inchikey": "XUEZGNRBUGAYLX-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C#C[Si](C)(C)C)cc1"
},
"smiles": "CCCCCCOc1ccc(C#C[Si](C)(C)C)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11944",
"routeId": "sa_95670ed82792effe8f3ecaee",
"moleculeId": "sa_257b5f158011bd2253b9b764",
"parentId": "11941",
"isLeaf": false,
"molecule": {
"id": "sa_257b5f158011bd2253b9b764",
"inchikey": "LGBIFIGDFFVXIW-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(I)cc1"
},
"smiles": "CCCCCCOc1ccc(I)cc1",
"reactionStepId": "sa_0accb75aea236e71981d6536",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175747A1;0104;1713659\",\"rsmi\":\"Br[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1>CCCC[N+](CCCC)(CCCC)CCCC.Br.[K+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1>CCCC[N+](CCCC)(CCCC)CCCC.Br.[K+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_0accb75aea236e71981d6536",
"reactionHash": "4acc35476a4dc2389280591ad91cc17d4a37840ca6316d9a1958e0ab8c0a0cd1"
},
"children": [
{
"id": "11945",
"routeId": "sa_95670ed82792effe8f3ecaee",
"moleculeId": "sa_b0a3f2d4515e1480225784df",
"parentId": "11944",
"isLeaf": true,
"molecule": {
"id": "sa_b0a3f2d4515e1480225784df",
"inchikey": "MNDIARAMWBIKFW-UHFFFAOYSA-N",
"smiles": "CCCCCCBr"
},
"smiles": "CCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11946",
"routeId": "sa_95670ed82792effe8f3ecaee",
"moleculeId": "sa_f959db49bb48c5c938f81b22",
"parentId": "11944",
"isLeaf": true,
"molecule": {
"id": "sa_f959db49bb48c5c938f81b22",
"inchikey": "VSMDINRNYYEDRN-UHFFFAOYSA-N",
"smiles": "Oc1ccc(I)cc1"
},
"smiles": "Oc1ccc(I)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}