Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1
InChiKey
KUTMKNOUAVFJEA-UHFFFAOYSA-N
Route Signature
07c15e24c498c0a6d753ffa2eb678074e22a057a67bce738d2cb663d50f5d662
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a16d7a7044fd6695442a4f48",
"signature": "07c15e24c498c0a6d753ffa2eb678074e22a057a67bce738d2cb663d50f5d662",
"contentHash": "7ace733d9d8a676102fbae660715d7c28502f9e461cd60e76bd5a6aa5a85c4b2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_9d8ab78f57c88448562aae20",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08380",
"moleculeId": "sa_247cff611b3dac68a49b3f1c",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_247cff611b3dac68a49b3f1c",
"inchikey": "KUTMKNOUAVFJEA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8585",
"routeId": "sa_a16d7a7044fd6695442a4f48",
"moleculeId": "sa_247cff611b3dac68a49b3f1c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_247cff611b3dac68a49b3f1c",
"inchikey": "KUTMKNOUAVFJEA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1"
},
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1",
"reactionStepId": "sa_9d1df06af22dd3bd34213da5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090099195A1;0737;691225\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_9d1df06af22dd3bd34213da5",
"reactionHash": "95ff88a587619dc38cb0d08f52ad3ca72105bb67462c0391dc5b4d6e9d0d98d9"
},
"children": [
{
"id": "8586",
"routeId": "sa_a16d7a7044fd6695442a4f48",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "8585",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8587",
"routeId": "sa_a16d7a7044fd6695442a4f48",
"moleculeId": "sa_a19ba7e7ee1df0d50ee65fc3",
"parentId": "8585",
"isLeaf": false,
"molecule": {
"id": "sa_a19ba7e7ee1df0d50ee65fc3",
"inchikey": "ZFHUHPNDGVGXMS-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(CO)cc1"
},
"smiles": "O=Cc1ccc(CO)cc1",
"reactionStepId": "sa_97b217d3bc63453a3dc0965a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090099195A1;0601;691188\",\"rsmi\":\"CO[CH:2]([O:1]C)[c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][cH:10]1>C1CCOC1.O=C(O)O.O=S(=O)(O)O.[Na+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"CO[CH:2]([O:1]C)[c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][cH:10]1>C1CCOC1.O=C(O)O.O=S(=O)(O)O.[Na+]>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_97b217d3bc63453a3dc0965a",
"reactionHash": "cdbc1c4ee700c3a3b18a6592ca26b46cc405f64d1ef8a37381ec127ae7526f98"
},
"children": [
{
"id": "8588",
"routeId": "sa_a16d7a7044fd6695442a4f48",
"moleculeId": "sa_44258806b06f7d9f813684ae",
"parentId": "8587",
"isLeaf": true,
"molecule": {
"id": "sa_44258806b06f7d9f813684ae",
"inchikey": "QUWDMLYTJRQRRO-UHFFFAOYSA-N",
"smiles": "COC(OC)c1ccc(CO)cc1"
},
"smiles": "COC(OC)c1ccc(CO)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}