Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O
InChiKey
DSQCWGNZXBFADD-UHFFFAOYSA-N
Route Signature
e8d78775ed25fb348229650c1998acb3dcdb9487554192b481bd0193c6ccfaa8
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_aa7b17cce239069835a1ef9d",
"signature": "e8d78775ed25fb348229650c1998acb3dcdb9487554192b481bd0193c6ccfaa8",
"contentHash": "d067574badabbea169b2bf3fde9470c259fee3e5c9ee53ef996e6f515a654acc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_de1f32bd8de5be61ad68765a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09809",
"moleculeId": "sa_7e4bac4faeacf65f2b6a55cb",
"smiles": "O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7e4bac4faeacf65f2b6a55cb",
"inchikey": "DSQCWGNZXBFADD-UHFFFAOYSA-N",
"smiles": "O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9098",
"routeId": "sa_aa7b17cce239069835a1ef9d",
"moleculeId": "sa_7e4bac4faeacf65f2b6a55cb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7e4bac4faeacf65f2b6a55cb",
"inchikey": "DSQCWGNZXBFADD-UHFFFAOYSA-N",
"smiles": "O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O"
},
"smiles": "O=C(CNc1ccccc1)Nc1cccc(Cl)c1C(=O)O",
"reactionStepId": "sa_cdbe9016c520ce18096d2398",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05925647;;442243\",\"rsmi\":\"Br[CH2:3][C:2](=[O:1])[NH:11][c:12]1[c:13]([C:14](=[O:15])[OH:16])[c:17]([Cl:18])[cH:19][cH:20][cH:21]1.[NH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>CN(C)C=O.[K+].O>[O:1]=[C:2]([CH2:3][NH:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[NH:11][c:12]1[c:13]([C:14](=[O:15])[OH:16])[c:17]([Cl:18])[cH:19][cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"Br[CH2:3][C:2](=[O:1])[NH:11][c:12]1[c:13]([C:14](=[O:15])[OH:16])[c:17]([Cl:18])[cH:19][cH:20][cH:21]1.[NH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>CN(C)C=O.[K+].O>[O:1]=[C:2]([CH2:3][NH:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[NH:11][c:12]1[c:13]([C:14](=[O:15])[OH:16])[c:17]([Cl:18])[cH:19][cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_cdbe9016c520ce18096d2398",
"reactionHash": "d72c848e57ec965b5d872cd7a408294451377ccae8b0c140b469cd1ce52ad055"
},
"children": [
{
"id": "9099",
"routeId": "sa_aa7b17cce239069835a1ef9d",
"moleculeId": "sa_257ba819b453f9a0e7fa3c07",
"parentId": "9098",
"isLeaf": true,
"molecule": {
"id": "sa_257ba819b453f9a0e7fa3c07",
"inchikey": "PAYRUJLWNCNPSJ-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1"
},
"smiles": "Nc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9100",
"routeId": "sa_aa7b17cce239069835a1ef9d",
"moleculeId": "sa_93d8e67d8747bbe146aa328c",
"parentId": "9098",
"isLeaf": false,
"molecule": {
"id": "sa_93d8e67d8747bbe146aa328c",
"inchikey": "SDWSNJHUBGQMEU-UHFFFAOYSA-N",
"smiles": "O=C(CBr)Nc1cccc(Cl)c1C(=O)O"
},
"smiles": "O=C(CBr)Nc1cccc(Cl)c1C(=O)O",
"reactionStepId": "sa_454dfcd47799acbc17cbf6bc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05925647;;442239\",\"rsmi\":\"Br[C:2](=[O:1])[CH2:3][Br:4].[NH2:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14][cH:15]1>C1COCCO1.CN(C)C=O.O>[O:1]=[C:2]([CH2:3][Br:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Br[C:2](=[O:1])[CH2:3][Br:4].[NH2:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14][cH:15]1>C1COCCO1.CN(C)C=O.O>[O:1]=[C:2]([CH2:3][Br:4])[NH:5][c:6]1[c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_454dfcd47799acbc17cbf6bc",
"reactionHash": "01a76ae8dec4eca07511fb8d64e60e15a220a1678d631b60b76e17a109999fd2"
},
"children": [
{
"id": "9101",
"routeId": "sa_aa7b17cce239069835a1ef9d",
"moleculeId": "sa_1b1bf61c4ef68f1b358f3340",
"parentId": "9100",
"isLeaf": true,
"molecule": {
"id": "sa_1b1bf61c4ef68f1b358f3340",
"inchikey": "LSTRKXWIZZZYAS-UHFFFAOYSA-N",
"smiles": "O=C(Br)CBr"
},
"smiles": "O=C(Br)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9102",
"routeId": "sa_aa7b17cce239069835a1ef9d",
"moleculeId": "sa_136fb321f628e9c3c5dcde5e",
"parentId": "9100",
"isLeaf": true,
"molecule": {
"id": "sa_136fb321f628e9c3c5dcde5e",
"inchikey": "SZCPTRGBOVXVCA-UHFFFAOYSA-N",
"smiles": "Nc1cccc(Cl)c1C(=O)O"
},
"smiles": "Nc1cccc(Cl)c1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}