Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c(C)c2)n1
InChiKey
SDENUICKKROWCC-UHFFFAOYSA-N
Route Content Hash
720f951f43fe074c4348d5842afa18894717a52db8e2cc57c8968606191c383e
Route Signature
ddea09bd70d8efd107fe2b5632b354d7b2fbbb6d31d5632d46689db299384910
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fqf00d5boddjwto7amj",
"signature": "72e6a47002faf75efb464a45586a631685f1567b75d0dd2c809895c72007b425",
"contentHash": "d66350500aead4cf392a466e656e202b02ef54cd4ecf0109598584968b537340",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fqe00d2boddb7bwixm8",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05610",
"moleculeId": "dxg1onw6s2aj3oely0ovg3ax",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dxg1onw6s2aj3oely0ovg3ax",
"inchikey": "SDENUICKKROWCC-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c(C)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fqf00d6boddljyg9vj2",
"routeId": "cmisc0fqf00d5boddjwto7amj",
"moleculeId": "dxg1onw6s2aj3oely0ovg3ax",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0577;1361143\",\"rsmi\":\"O=[C:8](O)[c:9]1[cH:10][c:11]([CH3:12])[c:13]([N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[cH:20][cH:21]1.[CH3:1][O:2][c:3]1[c:4]([C:5](=[N:6][OH:7])[NH2:22])[cH:23][cH:24][cH:25][cH:26]1>CCN(C(C)C)C(C)C.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[n:6][o:7][c:8](-[c:9]3[cH:10][c:11]([CH3:12])[c:13]([N:14]4[CH2:15][CH2:16][O:17][CH2:18][CH2:19]4)[cH:20][cH:21]3)[n:22]2)[cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "dxg1onw6s2aj3oely0ovg3ax",
"inchikey": "SDENUICKKROWCC-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(N3CCOCC3)c(C)c2)n1"
},
"children": [
{
"id": "cmisc0fqf00d7boddl48d7z2b",
"routeId": "cmisc0fqf00d5boddjwto7amj",
"moleculeId": "g4krw3mrm66ps9sxwkquflwh",
"parentId": "cmisc0fqf00d6boddljyg9vj2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109676A1;0222;1361062\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:9][cH:10][cH:11][cH:12]1.[NH2:7][OH:8]>CCO>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[N:7][OH:8])[cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "g4krw3mrm66ps9sxwkquflwh",
"inchikey": "NFAJEYBUPFIZNQ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1/C(N)=N/O"
},
"children": [
{
"id": "cmisc0fqf00d9boddf8bq9rsh",
"routeId": "cmisc0fqf00d5boddjwto7amj",
"moleculeId": "qdsyl0638lfw8poaxpvn8qqq",
"parentId": "cmisc0fqf00d7boddl48d7z2b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qdsyl0638lfw8poaxpvn8qqq",
"inchikey": "FSTPMFASNVISBU-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C#N"
},
"children": []
},
{
"id": "cmisc0fqg00daboddnvr9l2sn",
"routeId": "cmisc0fqf00d5boddjwto7amj",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0fqf00d7boddl48d7z2b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisc0fqf00d8bodd32sb0zza",
"routeId": "cmisc0fqf00d5boddjwto7amj",
"moleculeId": "puujhvqw9oereroiec2wleoe",
"parentId": "cmisc0fqf00d6boddljyg9vj2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "puujhvqw9oereroiec2wleoe",
"inchikey": "WFJKSKWRBZDCKE-UHFFFAOYSA-N",
"smiles": "Cc1cc(C(=O)O)ccc1N1CCOCC1"
},
"children": []
}
]
}
}