Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1
InChiKey
PFHMNRPDCWNTKR-UHFFFAOYSA-N
Route Content Hash
8934fcd7492d9aca3f1416a29bfe9b79f09ea13ea14d799cd35f661d216d3b32
Route Signature
1a407ac37b64242f50bc073f050a26189c7334c8b68dcd1b9146107f5ee205b9
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": "cmisc09zu00fh7qdd8o9i5ls5",
"signature": "1a407ac37b64242f50bc073f050a26189c7334c8b68dcd1b9146107f5ee205b9",
"contentHash": "8934fcd7492d9aca3f1416a29bfe9b79f09ea13ea14d799cd35f661d216d3b32",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09zu00fg7qddjcbr5zwk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08445",
"moleculeId": "cllwzoeovuzhxgq6aqx4mswp",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cllwzoeovuzhxgq6aqx4mswp",
"inchikey": "PFHMNRPDCWNTKR-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09zv00fi7qdd4kzsjyh0",
"routeId": "cmisc09zu00fh7qdd8o9i5ls5",
"moleculeId": "cllwzoeovuzhxgq6aqx4mswp",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050233988A1;0563;290901\",\"rsmi\":\"O=[CH:13][c:14]1[c:15]([F:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]1.[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][s:22]2)[cH:23]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([CH2:13][c:14]3[c:15]([F:16])[cH:17][cH:18][c:19]([Br:20])[cH:21]3)[s:22]2)[cH:23]1\"}",
"molecule": {
"id": "cllwzoeovuzhxgq6aqx4mswp",
"inchikey": "PFHMNRPDCWNTKR-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(-c2ccc(Cc3cc(Br)ccc3F)s2)c1"
},
"children": [
{
"id": "cmisc09zv00fj7qdde4u0ed59",
"routeId": "cmisc09zu00fh7qdd8o9i5ls5",
"moleculeId": "b0l1y6xqwlbgxnuspvbgs4qy",
"parentId": "cmisc09zv00fi7qdd4kzsjyh0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050233988A1;0553;290892\",\"rsmi\":\"Br[c:9]1[cH:10][cH:11][cH:12][s:13]1.OB(O)[c:8]1[cH:7][cH:6][cH:5][c:4]([O:3][CH2:2][CH3:1])[cH:14]1>>[CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][s:13]2)[cH:14]1\"}",
"molecule": {
"id": "b0l1y6xqwlbgxnuspvbgs4qy",
"inchikey": "LGZQONKICPXUTG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(-c2cccs2)c1"
},
"children": [
{
"id": "cmisc09zv00fl7qddwr3qyahq",
"routeId": "cmisc09zu00fh7qdd8o9i5ls5",
"moleculeId": "n58rf87qmcakge3dic35mbw7",
"parentId": "cmisc09zv00fj7qdde4u0ed59",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n58rf87qmcakge3dic35mbw7",
"inchikey": "TUCRZHGAIRVWTI-UHFFFAOYSA-N",
"smiles": "Brc1cccs1"
},
"children": []
},
{
"id": "cmisc09zv00fm7qddyjfbnapd",
"routeId": "cmisc09zu00fh7qdd8o9i5ls5",
"moleculeId": "rsm2li5xg7ltvbr2h58q9wrz",
"parentId": "cmisc09zv00fj7qdde4u0ed59",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rsm2li5xg7ltvbr2h58q9wrz",
"inchikey": "CHCWUTJYLUBETR-UHFFFAOYSA-N",
"smiles": "CCOc1cccc(B(O)O)c1"
},
"children": []
}
]
},
{
"id": "cmisc09zv00fk7qddzzlxjw42",
"routeId": "cmisc09zu00fh7qdd8o9i5ls5",
"moleculeId": "ao7040ypajocfp1fedvitcgr",
"parentId": "cmisc09zv00fi7qdd4kzsjyh0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ao7040ypajocfp1fedvitcgr",
"inchikey": "MMFGGDVQLQQQRX-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(Br)ccc1F"
},
"children": []
}
]
}
}