Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C
InChiKey
MJZPKYKIGVAHCF-UHFFFAOYSA-N
Route Content Hash
fb246d10a623962f09079a9ffcb226e60b2e225c723d102712f9f879c6a25518
Route Signature
2752cddfa8cebd9c453bceb80eaa8a6397bba9646c75dca3c96fd5e9417dd1af
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6h013a7qddjahuwo08",
"signature": "2752cddfa8cebd9c453bceb80eaa8a6397bba9646c75dca3c96fd5e9417dd1af",
"contentHash": "fb246d10a623962f09079a9ffcb226e60b2e225c723d102712f9f879c6a25518",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6h01397qddx6e2zv98",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07719",
"moleculeId": "yigcy0fhdat74vhult5691l4",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yigcy0fhdat74vhult5691l4",
"inchikey": "MJZPKYKIGVAHCF-UHFFFAOYSA-N",
"smiles": "C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6j013b7qddkca1107p",
"routeId": "cmisc0a6h013a7qddjahuwo08",
"moleculeId": "yigcy0fhdat74vhult5691l4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04960453;;219058\",\"rsmi\":\"O=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[CH3:17].c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>Cc1ccccc1.Br>[CH2:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "yigcy0fhdat74vhult5691l4",
"inchikey": "MJZPKYKIGVAHCF-UHFFFAOYSA-N",
"smiles": "C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C"
},
"children": [
{
"id": "cmisc0a6j013c7qdd0wwhhoag",
"routeId": "cmisc0a6h013a7qddjahuwo08",
"moleculeId": "si5hxpdocpz5ins676fcb6gt",
"parentId": "cmisc0a6j013b7qddkca1107p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04960453;;219059\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1>Cc1ccccc1.[Ni]>[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "si5hxpdocpz5ins676fcb6gt",
"inchikey": "VDUWWSOWCVXUGP-UHFFFAOYSA-N",
"smiles": "CC(C)C(C)(C)C(=O)CCc1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc0a6k013e7qddfmgl62zo",
"routeId": "cmisc0a6h013a7qddjahuwo08",
"moleculeId": "cwaiknurdx52ymbvwm64jcqc",
"parentId": "cmisc0a6j013c7qdd0wwhhoag",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04960453;;219060\",\"rsmi\":\"O=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH3:9]>CCO.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "cwaiknurdx52ymbvwm64jcqc",
"inchikey": "AFAMVOHFBFYJCT-UHFFFAOYSA-N",
"smiles": "CC(C)C(C)(C)C(=O)C=Cc1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc0a6k013f7qddqgxdvl98",
"routeId": "cmisc0a6h013a7qddjahuwo08",
"moleculeId": "zm30enxe1994zfeq77reufze",
"parentId": "cmisc0a6k013e7qddfmgl62zo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zm30enxe1994zfeq77reufze",
"inchikey": "MQJUHFWPBZLKFV-UHFFFAOYSA-N",
"smiles": "CC(=O)C(C)(C)C(C)C"
},
"children": []
},
{
"id": "cmisc0a6k013g7qddztjj16fv",
"routeId": "cmisc0a6h013a7qddjahuwo08",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisc0a6k013e7qddfmgl62zo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cv3xivhr0k5akoebqfuhhthf",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a6j013d7qddjwbvoevn",
"routeId": "cmisc0a6h013a7qddjahuwo08",
"moleculeId": "jy7qmnms9otvcv9hxs65bdrn",
"parentId": "cmisc0a6j013b7qddkca1107p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jy7qmnms9otvcv9hxs65bdrn",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
}