Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCCOCCOCCN=[N+]=[N-]
InChiKey
FFOZZVDSANUDAE-UHFFFAOYSA-N
Route Signature
dc9398becf53de12f4f41d9c6c1b6f7094aba9eb19b5892223e1c617a662ff56
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzpc007519ddmlnjx8a0",
"signature": "dc9398becf53de12f4f41d9c6c1b6f7094aba9eb19b5892223e1c617a662ff56",
"length": 2,
"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": "cmisbzzpc007619dde2yyhg7v",
"routeId": "cmisbzzpc007519ddmlnjx8a0",
"moleculeId": "ongan1nwvnmxoxoinuolgebs",
"parentId": null,
"reactionStepId": "eytr1rbptzf67pfrw0dbml9z",
"isLeaf": false,
"molecule": {
"id": "ongan1nwvnmxoxoinuolgebs",
"inchikey": "FFOZZVDSANUDAE-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]"
},
"reactionStep": {
"id": "eytr1rbptzf67pfrw0dbml9z",
"reactionHash": "bacf5aeea962b10f7675f877745a32d46c559b5b1b028919a659dac88e7107bf",
"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]\"}"
},
"children": [
{
"id": "cmisbzzpc007719ddkcet21jr",
"routeId": "cmisbzzpc007519ddmlnjx8a0",
"moleculeId": "h8sl0a5u2tjktuuczx9rvfj2",
"parentId": "cmisbzzpc007619dde2yyhg7v",
"reactionStepId": "btr2vql3hhtmcfj5ssxi52i1",
"isLeaf": false,
"molecule": {
"id": "h8sl0a5u2tjktuuczx9rvfj2",
"inchikey": "CRLOMMYKVYXMLY-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1"
},
"reactionStep": {
"id": "btr2vql3hhtmcfj5ssxi52i1",
"reactionHash": "63ddda9f35e2afd6dcc10a7875ca6a220213ae327905cd1c76bd5955fad4a93c",
"template": null,
"metadata": "{\"ID\":\"US20160137696A1;1493;1879262\",\"rsmi\":\"Cl[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]1.[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][OH:14]>C1CCOC1.c1ccncc1>[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][O:14][S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisbzzpc007919ddd4s3ppcz",
"routeId": "cmisbzzpc007519ddmlnjx8a0",
"moleculeId": "m4nyc0a51fy7zon0gglyjgm4",
"parentId": "cmisbzzpc007719ddkcet21jr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m4nyc0a51fy7zon0gglyjgm4",
"inchikey": "ZNYRFEPBTVGZDN-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzpd007a19ddz8yodbtq",
"routeId": "cmisbzzpc007519ddmlnjx8a0",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisbzzpc007719ddkcet21jr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzpc007819ddgild9iwo",
"routeId": "cmisbzzpc007519ddmlnjx8a0",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzzpc007619dde2yyhg7v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
}