Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCCCOc1ccc(CN)cc1
InChiKey
CXLFHWOZWBLJFS-UHFFFAOYSA-N
Route Signature
36799d4e9a1f6139ba938096c45dce1b324c605b0a155fd37002c776e04e5f2e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2c9aa2d3d610e5d1ac51cc32",
"signature": "36799d4e9a1f6139ba938096c45dce1b324c605b0a155fd37002c776e04e5f2e",
"contentHash": "14ebd7da3b4319ac267351decc7fb6da8f4996d078852c8938ae8279975d7812",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3a2c79e6123d7e0e31d4431e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07020",
"moleculeId": "sa_f90f40056f1d8a5199a59dfa",
"smiles": "CCN(CC)CCCCOc1ccc(CN)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f90f40056f1d8a5199a59dfa",
"inchikey": "CXLFHWOZWBLJFS-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCCOc1ccc(CN)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16085",
"routeId": "sa_2c9aa2d3d610e5d1ac51cc32",
"moleculeId": "sa_f90f40056f1d8a5199a59dfa",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f90f40056f1d8a5199a59dfa",
"inchikey": "CXLFHWOZWBLJFS-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCCOc1ccc(CN)cc1"
},
"smiles": "CCN(CC)CCCCOc1ccc(CN)cc1",
"reactionStepId": "sa_d9e164e558550a37148c81bf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05698560;;392349\",\"rsmi\":\"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18]1>[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([CH2:15][NH2:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18]1>[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([CH2:15][NH2:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_d9e164e558550a37148c81bf",
"reactionHash": "a0950207201062860df21c7dadb42e0d3670019ba92929939dfdcaac1cfcf8c3"
},
"children": [
{
"id": "16086",
"routeId": "sa_2c9aa2d3d610e5d1ac51cc32",
"moleculeId": "sa_a08d88e3cfba89cded22271b",
"parentId": "16085",
"isLeaf": false,
"molecule": {
"id": "sa_a08d88e3cfba89cded22271b",
"inchikey": "NBCMGDKWRZNVRP-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCCOc1ccc(C#N)cc1"
},
"smiles": "CCN(CC)CCCCOc1ccc(C#N)cc1",
"reactionStepId": "sa_f147cc6789c583f27c4c9d41",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05698560;;392341\",\"rsmi\":\"Cl[CH2:9][CH2:8][CH2:7][CH2:6]Br.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5].[OH:10][c:11]1[cH:12][cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18]1>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:9][CH2:8][CH2:7][CH2:6]Br.[CH3:1][CH2:2][NH:3][CH2:4][CH3:5].[OH:10][c:11]1[cH:12][cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18]1>>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_f147cc6789c583f27c4c9d41",
"reactionHash": "76e6f023ba5d453c626fe471a4d48e8f4dece80b178393f3c7e3b9c4580fa714"
},
"children": [
{
"id": "16087",
"routeId": "sa_2c9aa2d3d610e5d1ac51cc32",
"moleculeId": "sa_450c8f04c99bb2e94a7b84f2",
"parentId": "16086",
"isLeaf": true,
"molecule": {
"id": "sa_450c8f04c99bb2e94a7b84f2",
"inchikey": "CVNOWLNNPYYEOH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1"
},
"smiles": "N#Cc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16088",
"routeId": "sa_2c9aa2d3d610e5d1ac51cc32",
"moleculeId": "sa_d5617e2f68afbcf4c5d3db93",
"parentId": "16086",
"isLeaf": true,
"molecule": {
"id": "sa_d5617e2f68afbcf4c5d3db93",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"smiles": "CCNCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16089",
"routeId": "sa_2c9aa2d3d610e5d1ac51cc32",
"moleculeId": "sa_28c691395f15afb84fe4e2e9",
"parentId": "16086",
"isLeaf": true,
"molecule": {
"id": "sa_28c691395f15afb84fe4e2e9",
"inchikey": "NIDSRGCVYOEDFW-UHFFFAOYSA-N",
"smiles": "ClCCCCBr"
},
"smiles": "ClCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}