Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOCCOCCOCCN=[N+]=[N-]
InChiKey
FFOZZVDSANUDAE-UHFFFAOYSA-N
Route Signature
6561e7c41af0b70add081cf5c7e47fd9f2dee94d8b96a9367f3c73121a135c6d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d2a6d237d86a25e7a0505803",
"signature": "6561e7c41af0b70add081cf5c7e47fd9f2dee94d8b96a9367f3c73121a135c6d",
"contentHash": "710eca6ae9259a31b7e763962fb9f7bac0956409cf494aeb6b68a2b06cc5d2be",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_6a294780ba128bd3a8622b33",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07291",
"moleculeId": "sa_f7ab90b9b2bbde54231e2232",
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f7ab90b9b2bbde54231e2232",
"inchikey": "FFOZZVDSANUDAE-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8256",
"routeId": "sa_d2a6d237d86a25e7a0505803",
"moleculeId": "sa_f7ab90b9b2bbde54231e2232",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f7ab90b9b2bbde54231e2232",
"inchikey": "FFOZZVDSANUDAE-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]"
},
"smiles": "COCCOCCOCCOCCN=[N+]=[N-]",
"reactionStepId": "sa_5eed758a7ef1897cfc8b1c8f",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_5eed758a7ef1897cfc8b1c8f",
"reactionHash": "bacf5aeea962b10f7675f877745a32d46c559b5b1b028919a659dac88e7107bf"
},
"children": [
{
"id": "8257",
"routeId": "sa_d2a6d237d86a25e7a0505803",
"moleculeId": "sa_61e51130e3095be44644d791",
"parentId": "8256",
"isLeaf": false,
"molecule": {
"id": "sa_61e51130e3095be44644d791",
"inchikey": "CRLOMMYKVYXMLY-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1"
},
"smiles": "COCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1",
"reactionStepId": "sa_21a8da79c186079f8e607cd4",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_21a8da79c186079f8e607cd4",
"reactionHash": "63ddda9f35e2afd6dcc10a7875ca6a220213ae327905cd1c76bd5955fad4a93c"
},
"children": [
{
"id": "8258",
"routeId": "sa_d2a6d237d86a25e7a0505803",
"moleculeId": "sa_28189ad2d33238c7f987ecf5",
"parentId": "8257",
"isLeaf": true,
"molecule": {
"id": "sa_28189ad2d33238c7f987ecf5",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8259",
"routeId": "sa_d2a6d237d86a25e7a0505803",
"moleculeId": "sa_73c0e03846e5feffc8aab8bf",
"parentId": "8257",
"isLeaf": true,
"molecule": {
"id": "sa_73c0e03846e5feffc8aab8bf",
"inchikey": "ZNYRFEPBTVGZDN-UHFFFAOYSA-N",
"smiles": "COCCOCCOCCOCCO"
},
"smiles": "COCCOCCOCCOCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8260",
"routeId": "sa_d2a6d237d86a25e7a0505803",
"moleculeId": "sa_50a8f83dd89c267fbada1205",
"parentId": "8256",
"isLeaf": true,
"molecule": {
"id": "sa_50a8f83dd89c267fbada1205",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"smiles": "[N-]=[N+]=[N-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}