Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)CCCOc1ccccc1
InChiKey
QFNRAWSJCUBNPA-UHFFFAOYSA-N
Route Content Hash
8511eac5ffeeeaea9907c334b95ea06bebdcafc0e9a716700019165b9608f557
Route Signature
075c11901d1984a9f33903ef727857fc5b4b218ae75c6a4baf3e2cfcaed1a5eb
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzt400kw19dd6i52niw2",
"signature": "075c11901d1984a9f33903ef727857fc5b4b218ae75c6a4baf3e2cfcaed1a5eb",
"contentHash": "8511eac5ffeeeaea9907c334b95ea06bebdcafc0e9a716700019165b9608f557",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzt400kv19dd6jma15lc",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08931",
"moleculeId": "vaaowprftvwsfji7qfxblht3",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vaaowprftvwsfji7qfxblht3",
"inchikey": "QFNRAWSJCUBNPA-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzt500kx19ddwt4qj73x",
"routeId": "cmisbzzt400kw19dd6i52niw2",
"moleculeId": "vaaowprftvwsfji7qfxblht3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317100A1;0292;1454827\",\"rsmi\":\"Cl[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCC(C)=O.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "vaaowprftvwsfji7qfxblht3",
"inchikey": "QFNRAWSJCUBNPA-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)CCCOc1ccccc1"
},
"children": [
{
"id": "cmisbzzt500ky19dd9pvf4duw",
"routeId": "cmisbzzt400kw19dd6i52niw2",
"moleculeId": "p0716feo1pri79k5fq0rvnnu",
"parentId": "cmisbzzt500kx19ddwt4qj73x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p0716feo1pri79k5fq0rvnnu",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"children": []
},
{
"id": "cmisbzzt500kz19ddsb8aieu2",
"routeId": "cmisbzzt400kw19dd6i52niw2",
"moleculeId": "mnml7wl7gz07xtasdkmhv9qd",
"parentId": "cmisbzzt500kx19ddwt4qj73x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317100A1;0291;1454826\",\"rsmi\":\"Br[CH2:4][CH2:3][CH2:2][Cl:1].[OH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>CC(C)=O.O=C(O)O.[K+].[K+]>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"}",
"molecule": {
"id": "mnml7wl7gz07xtasdkmhv9qd",
"inchikey": "AZXLOLRTEJEZHJ-UHFFFAOYSA-N",
"smiles": "ClCCCOc1ccccc1"
},
"children": [
{
"id": "cmisbzzt500l019dd284nsy73",
"routeId": "cmisbzzt400kw19dd6i52niw2",
"moleculeId": "wipmi8v2tqkl5hy3sshe5vyd",
"parentId": "cmisbzzt500kz19ddsb8aieu2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wipmi8v2tqkl5hy3sshe5vyd",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"children": []
},
{
"id": "cmisbzzt500l119ddcjz1i4ag",
"routeId": "cmisbzzt400kw19dd6i52niw2",
"moleculeId": "v44tgtx4fve6vs2ebaf919h4",
"parentId": "cmisbzzt500kz19ddsb8aieu2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v44tgtx4fve6vs2ebaf919h4",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"children": []
}
]
}
]
}
}