Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCCOCCOCCN=[N+]=[N-]
InChiKey
FFOZZVDSANUDAE-UHFFFAOYSA-N
Route Content Hash
6c300408b68d641509dce90de46b353a2dc75531453600813419134d6e8aeb6a
Route Signature
dc9398becf53de12f4f41d9c6c1b6f7094aba9eb19b5892223e1c617a662ff56
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cpu004ha8ddex5glb4y",
"signature": "899267e0706e00afaa1e99211290f4c10ca538f1d80f65056d45cfdf1f881568",
"contentHash": "e1aa2cd00a9b171f9bcf70631f0c36958621460860dc385198e1bc34dbbea98a",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cpu004ea8ddet5cz5xi",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07291",
"moleculeId": "ongan1nwvnmxoxoinuolgebs",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ongan1nwvnmxoxoinuolgebs",
"inchikey": "FFOZZVDSANUDAE-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0cpv004ia8dds6wa3s4g",
"routeId": "cmisc0cpu004ha8ddex5glb4y",
"moleculeId": "ongan1nwvnmxoxoinuolgebs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137696A1;1494;1879263\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:13][CH2:12][O:11][CH2:10][CH2:9][O:8][CH2:7][CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])cc1.[N-:14]=[N+:15]=[N-:16]>CCO.O.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][N:14]=[N+:15]=[N-:16]\"}",
"molecule": {
"id": "ongan1nwvnmxoxoinuolgebs",
"inchikey": "FFOZZVDSANUDAE-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]"
},
"children": [
{
"id": "cmisc0cpv004ja8ddf6u2gvbv",
"routeId": "cmisc0cpu004ha8ddex5glb4y",
"moleculeId": "h8sl0a5u2tjktuuczx9rvfj2",
"parentId": "cmisc0cpv004ia8dds6wa3s4g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h8sl0a5u2tjktuuczx9rvfj2",
"inchikey": "CRLOMMYKVYXMLY-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1"
},
"children": []
},
{
"id": "cmisc0cpv004ka8ddd0r6rhx7",
"routeId": "cmisc0cpu004ha8ddex5glb4y",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0cpv004ia8dds6wa3s4g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
}