Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1
InChiKey
NUOSKBBKARVFAB-UHFFFAOYSA-N
Route Content Hash
0e41e36c1d52e0bf9cbe7e0f635388dfb644661b08ec3a1c8e2166adf7841b46
Route Signature
e64c18a027da73f2231cdb94b1c2e740030610300e9c7f55ba5e68027798a2e7
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": "cmisc0a4x00xa7qddxjtqevzz",
"signature": "e64c18a027da73f2231cdb94b1c2e740030610300e9c7f55ba5e68027798a2e7",
"contentHash": "0e41e36c1d52e0bf9cbe7e0f635388dfb644661b08ec3a1c8e2166adf7841b46",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4w00x97qdd8oc7bun4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03766",
"moleculeId": "y67igr88u79ukg0ozw77c84b",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y67igr88u79ukg0ozw77c84b",
"inchikey": "NUOSKBBKARVFAB-UHFFFAOYSA-N",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4x00xb7qddfs6mvp1a",
"routeId": "cmisc0a4x00xa7qddxjtqevzz",
"moleculeId": "y67igr88u79ukg0ozw77c84b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06080870;;476209\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:14][cH:15][c:16](-[c:17]2[c:18]([CH3:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1>>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15][c:16](-[c:17]2[c:18]([CH3:19])[cH:20][cH:21][cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "y67igr88u79ukg0ozw77c84b",
"inchikey": "NUOSKBBKARVFAB-UHFFFAOYSA-N",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1OCc1ccccc1"
},
"children": [
{
"id": "cmisc0a4x00xc7qddlf62u2ss",
"routeId": "cmisc0a4x00xa7qddxjtqevzz",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0a4x00xb7qddfs6mvp1a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisc0a4y00xd7qddltaj18pk",
"routeId": "cmisc0a4x00xa7qddxjtqevzz",
"moleculeId": "aqfn43fs4wue4k695epcfpwx",
"parentId": "cmisc0a4x00xb7qddfs6mvp1a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06080870;;476208\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][O:6][c:5]1[cH:4][cH:17][c:9](-[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:8][cH:7]1>ClB(Cl)Cl.Clc1ccccc1>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9](-[c:10]2[c:11]([CH3:12])[cH:13][cH:14][cH:15][cH:16]2)[cH:17]1\"}",
"molecule": {
"id": "aqfn43fs4wue4k695epcfpwx",
"inchikey": "FVNCZWIRKPHVPH-UHFFFAOYSA-N",
"smiles": "C=CCc1cc(-c2ccccc2C)ccc1O"
},
"children": [
{
"id": "cmisc0a4y00xe7qdd5snochmi",
"routeId": "cmisc0a4x00xa7qddxjtqevzz",
"moleculeId": "pbj797ruc4320uq7r1h9sh0n",
"parentId": "cmisc0a4y00xd7qddltaj18pk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06080870;;476207\",\"rsmi\":\"Br[CH2:3][CH:2]=[CH2:1].[OH:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1>CN(C)C=O.O>[CH2:1]=[CH:2][CH2:3][O:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([CH3:11])[cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "pbj797ruc4320uq7r1h9sh0n",
"inchikey": "UPXRPQSZJQBYLB-UHFFFAOYSA-N",
"smiles": "C=CCOc1ccc(-c2ccccc2C)cc1"
},
"children": [
{
"id": "cmisc0a4y00xf7qdd0oyq1dbh",
"routeId": "cmisc0a4x00xa7qddxjtqevzz",
"moleculeId": "y1emwo6v6wm7e6nvjq60zpr3",
"parentId": "cmisc0a4y00xe7qdd5snochmi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisc0a4y00xg7qdd7lix10pl",
"routeId": "cmisc0a4x00xa7qddxjtqevzz",
"moleculeId": "g0e3uw5a3vho1pnhoq284c8a",
"parentId": "cmisc0a4y00xe7qdd5snochmi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g0e3uw5a3vho1pnhoq284c8a",
"inchikey": "YHAIWSIWRGOXDL-UHFFFAOYSA-N",
"smiles": "Cc1ccccc1-c1ccc(O)cc1"
},
"children": []
}
]
}
]
}
]
}
}