Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChiKey
AYYDIRTZCUFMDY-UHFFFAOYSA-N
Route Signature
5cf68a771aaad4cdc630483c93026d95741e57567fcec82484034b0344310c6a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_07b94e81fbfa8220caa2d3f3",
"signature": "5cf68a771aaad4cdc630483c93026d95741e57567fcec82484034b0344310c6a",
"contentHash": "a0fd80397f139cdf16e2da824f9710d1057ef1173aafe7295214c625b759cac6",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3f83dec0f9cd30bd320b159a",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08565",
"moleculeId": "sa_a85aec02110048d939e52307",
"smiles": "Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a85aec02110048d939e52307",
"inchikey": "AYYDIRTZCUFMDY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8608",
"routeId": "sa_07b94e81fbfa8220caa2d3f3",
"moleculeId": "sa_a85aec02110048d939e52307",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a85aec02110048d939e52307",
"inchikey": "AYYDIRTZCUFMDY-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"smiles": "Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1",
"reactionStepId": "sa_baaef14a9ff678a717160e63",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05541224;;340333\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1>CCO.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1>CCO.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_baaef14a9ff678a717160e63",
"reactionHash": "3da1a3bc48181904a07c840a8bde13e878483505564fcbffbf94c359dc92c1e0"
},
"children": [
{
"id": "8609",
"routeId": "sa_07b94e81fbfa8220caa2d3f3",
"moleculeId": "sa_95d57a3b101c7c7feda834b7",
"parentId": "8608",
"isLeaf": false,
"molecule": {
"id": "sa_95d57a3b101c7c7feda834b7",
"inchikey": "NDTIXHNCNLKURN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1",
"reactionStepId": "sa_dcf216905daa08fc24207f72",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05541224;;340332\",\"rsmi\":\"O=S(=O)(O[S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15])C(F)(F)F.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:16][cH:17]1>CCN(CC)CC.ClCCl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15])C(F)(F)F.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:16][cH:17]1>CCN(CC)CC.ClCCl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][S:9](=[O:10])(=[O:11])[C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_dcf216905daa08fc24207f72",
"reactionHash": "0ee4e95ef04d14e67b92ce483c8e367f7a3b21539c051e7dcce107e72329f784"
},
"children": [
{
"id": "8610",
"routeId": "sa_07b94e81fbfa8220caa2d3f3",
"moleculeId": "sa_147b4db36ece2bc0cf54b265",
"parentId": "8609",
"isLeaf": true,
"molecule": {
"id": "sa_147b4db36ece2bc0cf54b265",
"inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8611",
"routeId": "sa_07b94e81fbfa8220caa2d3f3",
"moleculeId": "sa_d8869d189c1f39359fac1c8b",
"parentId": "8609",
"isLeaf": true,
"molecule": {
"id": "sa_d8869d189c1f39359fac1c8b",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}