Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CCCC(C)CCOCCCCn1ccnc1
InChiKey
CNZBWQVDSGYZRY-UHFFFAOYSA-N
Route Content Hash
78932c8518da8e689e2069bcafc1de8701dfc5c1c2e067ede8a9e8adbfb4058c
Route Signature
d64fc99c5e880d175432d07bdbfac27ad57933e496d59362b59e0a9ad5ef3184
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09yh00ao7qddb8hdu8ql",
"signature": "d64fc99c5e880d175432d07bdbfac27ad57933e496d59362b59e0a9ad5ef3184",
"contentHash": "78932c8518da8e689e2069bcafc1de8701dfc5c1c2e067ede8a9e8adbfb4058c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yh00an7qddn08fomvu",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09704",
"moleculeId": "t6g01kbue9bqox7lma49bov6",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t6g01kbue9bqox7lma49bov6",
"inchikey": "CNZBWQVDSGYZRY-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCOCCCCn1ccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yh00ap7qdd7w2qhgzx",
"routeId": "cmisc09yh00ao7qddb8hdu8ql",
"moleculeId": "t6g01kbue9bqox7lma49bov6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094601A1;0204;1510392\",\"rsmi\":\"Br[CH2:15][CH2:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH:7]([CH2:6][CH2:5][CH2:4][CH:2]([CH3:1])[CH3:3])[CH3:8].[nH:16]1[cH:17][cH:18][n:19][cH:20]1>ClC(Cl)Cl.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][n:16]1[cH:17][cH:18][n:19][cH:20]1\"}",
"molecule": {
"id": "t6g01kbue9bqox7lma49bov6",
"inchikey": "CNZBWQVDSGYZRY-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCOCCCCn1ccnc1"
},
"children": [
{
"id": "cmisc09yi00aq7qddyao4mb63",
"routeId": "cmisc09yh00ao7qddb8hdu8ql",
"moleculeId": "glciyn0hcf6zbkq0na9kacwg",
"parentId": "cmisc09yh00ap7qdd7w2qhgzx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094601A1;0203;1510391\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][Br:16].[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][OH:11]>CCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.Br.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][Br:16]\"}",
"molecule": {
"id": "glciyn0hcf6zbkq0na9kacwg",
"inchikey": "VZWVIAJGXRBHSH-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCOCCCCBr"
},
"children": [
{
"id": "cmisc09yi00as7qddvpkahl3x",
"routeId": "cmisc09yh00ao7qddb8hdu8ql",
"moleculeId": "e52ddf4ngqo9t2hrfthavemn",
"parentId": "cmisc09yi00aq7qddyao4mb63",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e52ddf4ngqo9t2hrfthavemn",
"inchikey": "ULTHEAFYOOPTTB-UHFFFAOYSA-N",
"smiles": "BrCCCCBr"
},
"children": []
},
{
"id": "cmisc09yi00at7qdd0qnfyk4t",
"routeId": "cmisc09yh00ao7qddb8hdu8ql",
"moleculeId": "czrgglxdznzjzzjzlenmysnk",
"parentId": "cmisc09yi00aq7qddyao4mb63",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "czrgglxdznzjzzjzlenmysnk",
"inchikey": "PRNCMAKCNVRZFX-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCO"
},
"children": []
}
]
},
{
"id": "cmisc09yi00ar7qddts5i2j0q",
"routeId": "cmisc09yh00ao7qddb8hdu8ql",
"moleculeId": "z91ewzrzj43ktndnebykclh3",
"parentId": "cmisc09yh00ap7qdd7w2qhgzx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z91ewzrzj43ktndnebykclh3",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"children": []
}
]
}
}