Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCN1CCNCC1
InChiKey
UUWUIWUPMVSNGJ-UHFFFAOYSA-N
Route Signature
8992370c86244363d1338b3a7f588751b8e89a0fd978d6695ea48ddba387bddc
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8add3b415b5ba607a2d1663a",
"signature": "8992370c86244363d1338b3a7f588751b8e89a0fd978d6695ea48ddba387bddc",
"contentHash": "a3111da53ea8c4d99f43a141c2ea2495f4bc378b55fe0cf85e09b750f6301aa7",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_dd4491626f9dced5d764eedb",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07773",
"moleculeId": "sa_1acf901231ead37844c93491",
"smiles": "CCCCCCCCCCN1CCNCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1acf901231ead37844c93491",
"inchikey": "UUWUIWUPMVSNGJ-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8441",
"routeId": "sa_8add3b415b5ba607a2d1663a",
"moleculeId": "sa_1acf901231ead37844c93491",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1acf901231ead37844c93491",
"inchikey": "UUWUIWUPMVSNGJ-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN1CCNCC1"
},
"smiles": "CCCCCCCCCCN1CCNCC1",
"reactionStepId": "sa_2e3b5fd43211fd5c425b73ef",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04036828;;27773\",\"rsmi\":\"CCOC(=O)[N:14]1[CH2:13][CH2:12][N:11]([CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:16][CH2:15]1>Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"CCOC(=O)[N:14]1[CH2:13][CH2:12][N:11]([CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:16][CH2:15]1>Cl>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_2e3b5fd43211fd5c425b73ef",
"reactionHash": "fb36bea46a44b514c9c33afa2feafe84acf40552802e47f8a56fa9d029f377b2"
},
"children": [
{
"id": "8442",
"routeId": "sa_8add3b415b5ba607a2d1663a",
"moleculeId": "sa_6bdd4a31be71acc8efca799e",
"parentId": "8441",
"isLeaf": false,
"molecule": {
"id": "sa_6bdd4a31be71acc8efca799e",
"inchikey": "JVOVZRZWICUORT-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCN1CCN(C(=O)OCC)CC1"
},
"smiles": "CCCCCCCCCCN1CCN(C(=O)OCC)CC1",
"reactionStepId": "sa_273838e07b8dff64ef509c72",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04036828;;27772\",\"rsmi\":\"CS(=O)(=O)O[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[NH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]1>CCO.CCOCC.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[NH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]1>CCO.CCOCC.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_273838e07b8dff64ef509c72",
"reactionHash": "5d5e38f1d0eb2d74f71c747bda0e14b1249ab777360b1cda5868d9c1c276baea"
},
"children": [
{
"id": "8443",
"routeId": "sa_8add3b415b5ba607a2d1663a",
"moleculeId": "sa_ea63d252666d0cf435d56b18",
"parentId": "8442",
"isLeaf": false,
"molecule": {
"id": "sa_ea63d252666d0cf435d56b18",
"inchikey": "AGHOUEDRPDQZBI-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCOS(C)(=O)=O"
},
"smiles": "CCCCCCCCCCOS(C)(=O)=O",
"reactionStepId": "sa_ddb6bebee54a19d543ac0fe9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04036828;;27771\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>CCCCCC.Cc1cc(C)nc(C)c1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12]([CH3:13])(=[O:14])=[O:15]\"},\"mapped_reaction_smiles\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]>CCCCCC.Cc1cc(C)nc(C)c1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][S:12]([CH3:13])(=[O:14])=[O:15]\"}",
"reactionStep": {
"id": "sa_ddb6bebee54a19d543ac0fe9",
"reactionHash": "5288ac0a3bc06187c01585a81073cf2205d647b9c13f8419fff96d1c6ba698a5"
},
"children": [
{
"id": "8444",
"routeId": "sa_8add3b415b5ba607a2d1663a",
"moleculeId": "sa_66ee2c7bf9dc6baa5df40b7c",
"parentId": "8443",
"isLeaf": true,
"molecule": {
"id": "sa_66ee2c7bf9dc6baa5df40b7c",
"inchikey": "MWKFXSUHUHTGQN-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCO"
},
"smiles": "CCCCCCCCCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8445",
"routeId": "sa_8add3b415b5ba607a2d1663a",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "8443",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8446",
"routeId": "sa_8add3b415b5ba607a2d1663a",
"moleculeId": "sa_662649550363befb2a26a0ea",
"parentId": "8442",
"isLeaf": true,
"molecule": {
"id": "sa_662649550363befb2a26a0ea",
"inchikey": "LNOQURRKNJKKBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCNCC1"
},
"smiles": "CCOC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}