Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1
InChiKey
SMRRKFVEOQKKSV-UHFFFAOYSA-N
Route Content Hash
f8648616f0048aa77447ae561baad5c7fbd01d0278b21da4a225d3a85abbd460
Route Signature
606c548333c16188e1f2f8766ec1215429b46f945c02886fb27356c54d4d9f70
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzrj00fe19dd7ydg38z2",
"signature": "606c548333c16188e1f2f8766ec1215429b46f945c02886fb27356c54d4d9f70",
"contentHash": "f8648616f0048aa77447ae561baad5c7fbd01d0278b21da4a225d3a85abbd460",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzrj00fd19ddd4a40ebk",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09090",
"moleculeId": "i4577tpgn32bibmq85hty8i4",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i4577tpgn32bibmq85hty8i4",
"inchikey": "SMRRKFVEOQKKSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzrk00ff19ddf9u8ook2",
"routeId": "cmisbzzrj00fe19dd7ydg38z2",
"moleculeId": "i4577tpgn32bibmq85hty8i4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150191434A1;0373;1719161\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])C(F)(F)F.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:18]([CH3:19])[CH2:20]1>C1CCOC1.CC(C)NC(C)C.CCOC(C)=O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH:8]=[C:9]([O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])[CH:18]([CH3:19])[CH2:20]1\"}",
"molecule": {
"id": "i4577tpgn32bibmq85hty8i4",
"inchikey": "SMRRKFVEOQKKSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CC=C(OS(=O)(=O)C(F)(F)F)C(C)C1"
},
"children": [
{
"id": "cmisbzzrk00fg19dd677d3lk5",
"routeId": "cmisbzzrj00fe19dd7ydg38z2",
"moleculeId": "awdq8mpwqdell4tp2hqg113t",
"parentId": "cmisbzzrk00ff19ddf9u8ook2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150191434A1;0372;1719160\",\"rsmi\":\"I[CH3:12].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:11][CH2:13]1>C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH:11]([CH3:12])[CH2:13]1\"}",
"molecule": {
"id": "awdq8mpwqdell4tp2hqg113t",
"inchikey": "HFHVWBIOQFEYBA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)C(C)C1"
},
"children": [
{
"id": "cmisbzzrk00fi19ddi0s69cam",
"routeId": "cmisbzzrj00fe19dd7ydg38z2",
"moleculeId": "l8b3678pfx6lw1q7cqm83m1x",
"parentId": "cmisbzzrk00fg19dd677d3lk5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l8b3678pfx6lw1q7cqm83m1x",
"inchikey": "ZXYAWONOWHSQRU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisbzzrk00fj19dd87n0d5h8",
"routeId": "cmisbzzrj00fe19dd7ydg38z2",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzrk00fg19dd677d3lk5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
},
{
"id": "cmisbzzrk00fh19dds5km3o8s",
"routeId": "cmisbzzrj00fe19dd7ydg38z2",
"moleculeId": "oq16ibg7d9dugk7ri9qxwm53",
"parentId": "cmisbzzrk00ff19ddf9u8ook2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq16ibg7d9dugk7ri9qxwm53",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
}