Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1
InChiKey
SSXPQHKHXYDAHZ-UHFFFAOYSA-N
Route Signature
2d9dc1c12aeecf4f7e09f52bf8448518ff47d90b91689483057a45762d3c183a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_90a7b8a9b902775993b5cdd6",
"signature": "2d9dc1c12aeecf4f7e09f52bf8448518ff47d90b91689483057a45762d3c183a",
"contentHash": "8ad00c86236e5117dcc987f8c6b10951561348b620df41b368b9b530ae2ea68a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_03d2a12af925ec1b96823289",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07393",
"moleculeId": "sa_b76887b1fbdff959bd835b00",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b76887b1fbdff959bd835b00",
"inchikey": "SSXPQHKHXYDAHZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8320",
"routeId": "sa_90a7b8a9b902775993b5cdd6",
"moleculeId": "sa_b76887b1fbdff959bd835b00",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b76887b1fbdff959bd835b00",
"inchikey": "SSXPQHKHXYDAHZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc(CBr)cc2)cc1",
"reactionStepId": "sa_97e9ba3749395f31bb94b1c9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04329365;;95233\",\"rsmi\":\"Br[Br:14].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:15][cH:16]2)[cH:17][cH:18]1>ClC(Cl)(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]([CH2:13][Br:14])[cH:15][cH:16]2)[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Br[Br:14].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:15][cH:16]2)[cH:17][cH:18]1>ClC(Cl)(Cl)Cl>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][cH:11][c:12]([CH2:13][Br:14])[cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_97e9ba3749395f31bb94b1c9",
"reactionHash": "ad7ebd3faf5b24913b0813fba235453e7912b599f82efb8ea05c061b543332dd"
},
"children": [
{
"id": "8321",
"routeId": "sa_90a7b8a9b902775993b5cdd6",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "8320",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8322",
"routeId": "sa_90a7b8a9b902775993b5cdd6",
"moleculeId": "sa_0db69a55e4341d11cd2b38a2",
"parentId": "8320",
"isLeaf": false,
"molecule": {
"id": "sa_0db69a55e4341d11cd2b38a2",
"inchikey": "OCIIHACECRRKPN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"smiles": "Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1",
"reactionStepId": "sa_73d3f9c8c82b64a4069ddd9e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04329365;;95232\",\"rsmi\":\"F[c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:16][cH:17]1>CC(C)(C)O.CC(C)(C)O.[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"F[c:7]1[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:16][cH:17]1>CC(C)(C)O.CC(C)(C)O.[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_73d3f9c8c82b64a4069ddd9e",
"reactionHash": "84491afb124a89586d1c389ff36b4314f58ed674183f97d9aba2c65074dcaee4"
},
"children": [
{
"id": "8323",
"routeId": "sa_90a7b8a9b902775993b5cdd6",
"moleculeId": "sa_9e5bc3e5ceacbe75f64ca8a8",
"parentId": "8322",
"isLeaf": true,
"molecule": {
"id": "sa_9e5bc3e5ceacbe75f64ca8a8",
"inchikey": "IWDCLRJOBJJRNH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(O)cc1"
},
"smiles": "Cc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8324",
"routeId": "sa_90a7b8a9b902775993b5cdd6",
"moleculeId": "sa_2e6e1876b01a035271190a1c",
"parentId": "8322",
"isLeaf": true,
"molecule": {
"id": "sa_2e6e1876b01a035271190a1c",
"inchikey": "WFQDTOYDVUWQMS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}