Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21
InChiKey
QTDDWERRDWGWBK-SECBINFHSA-N
Route Content Hash
03d7d8609295c779a548e77be54cdc1e58cf3456857e31c11d4f3c752072caa9
Route Signature
381e37fb3a610786f659e03d2a4f9bce59b8728840387e12e99cfe4c964552d5
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": "cmisc09vp001q7qddb5kdj33u",
"signature": "381e37fb3a610786f659e03d2a4f9bce59b8728840387e12e99cfe4c964552d5",
"contentHash": "03d7d8609295c779a548e77be54cdc1e58cf3456857e31c11d4f3c752072caa9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vp001p7qdd0kt2tz7r",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07198",
"moleculeId": "fmurcb3w2nepllstntv27odo",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fmurcb3w2nepllstntv27odo",
"inchikey": "QTDDWERRDWGWBK-SECBINFHSA-N",
"smiles": "CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vq001r7qddyusik5h8",
"routeId": "cmisc09vp001q7qddb5kdj33u",
"moleculeId": "fmurcb3w2nepllstntv27odo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08957104B2;0303;1581421\",\"rsmi\":\"C[Si](C)(C)[C:7]#[C:8][c:9]1[c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]1F.[CH3:1][S:2][CH2:3][C@@H:4]([CH3:5])[NH2:6]>>[CH3:1][S:2][CH2:3][C@@H:4]([CH3:5])[n:6]1[cH:7][cH:8][c:9]2[c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15][cH:16][c:17]12\"}",
"molecule": {
"id": "fmurcb3w2nepllstntv27odo",
"inchikey": "QTDDWERRDWGWBK-SECBINFHSA-N",
"smiles": "CSC[C@@H](C)n1ccc2c(Cl)c(C#N)ccc21"
},
"children": [
{
"id": "cmisc09vq001s7qddquii9zep",
"routeId": "cmisc09vp001q7qddb5kdj33u",
"moleculeId": "yeunahvs2ne3n3yqhfiojc5t",
"parentId": "cmisc09vq001r7qddyusik5h8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yeunahvs2ne3n3yqhfiojc5t",
"inchikey": "ZXGNLASDUYGVFG-SCSAIBSYSA-N",
"smiles": "CSC[C@@H](C)N"
},
"children": []
},
{
"id": "cmisc09vq001t7qdd96vqi4v4",
"routeId": "cmisc09vp001q7qddb5kdj33u",
"moleculeId": "c7aa0i5c00d29jgayzj19toe",
"parentId": "cmisc09vq001r7qddyusik5h8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08957104B2;0283;1581415\",\"rsmi\":\"I[c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([C:13]#[N:14])[c:15]1[Cl:16].[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>C1CCOC1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.[Cu]I.N>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([F:9])[cH:10][cH:11][c:12]([C:13]#[N:14])[c:15]1[Cl:16]\"}",
"molecule": {
"id": "c7aa0i5c00d29jgayzj19toe",
"inchikey": "WRHZGPNLUOJMCY-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1c(F)ccc(C#N)c1Cl"
},
"children": [
{
"id": "cmisc09vr001u7qddzvopbw6c",
"routeId": "cmisc09vp001q7qddb5kdj33u",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc09vq001t7qdd96vqi4v4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc09vr001v7qddjtbb12tw",
"routeId": "cmisc09vp001q7qddb5kdj33u",
"moleculeId": "i28vgemnxcttvkmp1rha6bsn",
"parentId": "cmisc09vq001t7qdd96vqi4v4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i28vgemnxcttvkmp1rha6bsn",
"inchikey": "DAKOVCWDJHXVTB-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(F)c(I)c1Cl"
},
"children": []
}
]
}
]
}
}