Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O
InChiKey
GBOFWEMCTPLOOI-UHFFFAOYSA-N
Route Content Hash
2a08a2f8d326ed96faee93afdf4387e3bde623ef3e5837be27d018b9781a2963
Route Signature
16d179db413cb9aeb15f45dd87f2df0a8ef718537f5b4c22b0bc29188e854e38
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": "cmisbzztd00lz19ddfd1f2d37",
"signature": "16d179db413cb9aeb15f45dd87f2df0a8ef718537f5b4c22b0bc29188e854e38",
"contentHash": "2a08a2f8d326ed96faee93afdf4387e3bde623ef3e5837be27d018b9781a2963",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0csn00dqa8dd42i1mgmx",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09878",
"moleculeId": "mi0mpqyjsde1xwl6echwzktf",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mi0mpqyjsde1xwl6echwzktf",
"inchikey": "GBOFWEMCTPLOOI-UHFFFAOYSA-N",
"smiles": "Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzztd00m019ddbtjf5kof",
"routeId": "cmisbzztd00lz19ddfd1f2d37",
"moleculeId": "mi0mpqyjsde1xwl6echwzktf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06342504B1;;541917\",\"rsmi\":\"Br[CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18].[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:19]1=[O:20]>O>[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[n:10]([CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[c:19]1=[O:20]\"}",
"molecule": {
"id": "mi0mpqyjsde1xwl6echwzktf",
"inchikey": "GBOFWEMCTPLOOI-UHFFFAOYSA-N",
"smiles": "Cn1cc([N+](=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1=O"
},
"children": [
{
"id": "cmisbzzte00m119dd8ms23ihn",
"routeId": "cmisbzztd00lz19ddfd1f2d37",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisbzztd00m019ddbtjf5kof",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"children": []
},
{
"id": "cmisbzzte00m219ddl48xd5ai",
"routeId": "cmisbzztd00lz19ddfd1f2d37",
"moleculeId": "efovhw27qcoxi9vmhtd4p05l",
"parentId": "cmisbzztd00m019ddbtjf5kof",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06342504B1;;541907\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:11]1=[O:12]>CN(C)C=O.C[Si](C)(C)O[Si](C)(C)C>[CH3:1][n:2]1[cH:3][c:4]([N+:5](=[O:6])[O-:7])[c:8](=[O:9])[nH:10][c:11]1=[O:12]\"}",
"molecule": {
"id": "efovhw27qcoxi9vmhtd4p05l",
"inchikey": "JTVBCXIVJCAUBK-UHFFFAOYSA-N",
"smiles": "Cn1cc([N+](=O)[O-])c(O)nc1=O"
},
"children": [
{
"id": "cmisbzzte00m319ddt6npycbc",
"routeId": "cmisbzztd00lz19ddfd1f2d37",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzte00m219ddl48xd5ai",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzzte00m419dd18je7mrs",
"routeId": "cmisbzztd00lz19ddfd1f2d37",
"moleculeId": "le3eyzvjc4gvfmslsoeo4q6e",
"parentId": "cmisbzzte00m219ddl48xd5ai",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "le3eyzvjc4gvfmslsoeo4q6e",
"inchikey": "TUARVSWVPPVUGS-UHFFFAOYSA-N",
"smiles": "O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1"
},
"children": []
}
]
}
]
}
}