Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12
InChiKey
CXVUOBUGUZFCSP-UHFFFAOYSA-N
Route Signature
ee3f3eb169518d8cfb935e6faab5af6396620dbc807c0519f495bfa6c359ceac
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0c8060260b2c92e6d2a852c9",
"signature": "ee3f3eb169518d8cfb935e6faab5af6396620dbc807c0519f495bfa6c359ceac",
"contentHash": "ee5ddde2200cba64c6f6670a3f82dcb447ceb4b537f16ef71f67b7c7844afd05",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_03dc801648bd5717c6b0095c",
"benchmarkSetId": "7390a9c2522b1c81605e80a42a8de7c7ad9a5797d028633b54904bc78f091bb8",
"targetId": "n5-09117",
"moleculeId": "sa_ccda5ef228094fa7a5e4bb53",
"smiles": "COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_ccda5ef228094fa7a5e4bb53",
"inchikey": "CXVUOBUGUZFCSP-UHFFFAOYSA-N",
"smiles": "COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3273",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_ccda5ef228094fa7a5e4bb53",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ccda5ef228094fa7a5e4bb53",
"inchikey": "CXVUOBUGUZFCSP-UHFFFAOYSA-N",
"smiles": "COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12"
},
"smiles": "COc1cc(CN2CCCCC2)ccc1OCCCCCOc1ccnc2cc(Cl)ccc12",
"reactionStepId": "sa_83578c2a98b22ac8690b48c8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090118282A1;0358;700368\",\"rsmi\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][c:12]1[cH:13][cH:14][n:15][c:16]2[cH:17][c:18]([Cl:19])[cH:20][cH:21][c:22]12.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:23][cH:24][c:25]([CH2:26][N:27]2[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:33]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][c:12]2[cH:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[cH:20][cH:21][c:22]23)[cH:23][cH:24][c:25]([CH2:26][N:27]2[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:33]1\"},\"mapped_reaction_smiles\":\"Br[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][c:12]1[cH:13][cH:14][n:15][c:16]2[cH:17][c:18]([Cl:19])[cH:20][cH:21][c:22]12.[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:23][cH:24][c:25]([CH2:26][N:27]2[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:33]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][c:12]2[cH:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[cH:20][cH:21][c:22]23)[cH:23][cH:24][c:25]([CH2:26][N:27]2[CH2:28][CH2:29][CH2:30][CH2:31][CH2:32]2)[cH:33]1\"}",
"reactionStep": {
"id": "sa_83578c2a98b22ac8690b48c8",
"reactionHash": "892f8748dd40239237f10068553d76ee9c957401574bd40a70bd37af77cae44c"
},
"children": [
{
"id": "3274",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_4f40027e84dbced388a43e07",
"parentId": "3273",
"isLeaf": false,
"molecule": {
"id": "sa_4f40027e84dbced388a43e07",
"inchikey": "BKZDFGOUPCCFCI-UHFFFAOYSA-N",
"smiles": "COc1cc(CN2CCCCC2)ccc1O"
},
"smiles": "COc1cc(CN2CCCCC2)ccc1O",
"reactionStepId": "sa_340d380ae537a02db8794bca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090118282A1;0337;700365\",\"rsmi\":\"O=[CH:9][c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:16]1.[NH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1>Cl.O.O=CO>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:16]1\"},\"mapped_reaction_smiles\":\"O=[CH:9][c:8]1[cH:7][cH:6][c:4]([OH:5])[c:3]([O:2][CH3:1])[cH:16]1.[NH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1>Cl.O.O=CO>[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]2)[cH:16]1\"}",
"reactionStep": {
"id": "sa_340d380ae537a02db8794bca",
"reactionHash": "6e9ec9f81a46f21a6fe0ff6d963310cb4557cd4aca0e16bb8fd6138c2ae7a3cf"
},
"children": [
{
"id": "3275",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_337c3279e6b5147d57335ecd",
"parentId": "3274",
"isLeaf": true,
"molecule": {
"id": "sa_337c3279e6b5147d57335ecd",
"inchikey": "MWOOGOJBHIARFG-UHFFFAOYSA-N",
"smiles": "COc1cc(C=O)ccc1O"
},
"smiles": "COc1cc(C=O)ccc1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3276",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_60b03dbd902de8f42159b182",
"parentId": "3274",
"isLeaf": true,
"molecule": {
"id": "sa_60b03dbd902de8f42159b182",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"smiles": "C1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3277",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_9149fab73600da5be6894481",
"parentId": "3273",
"isLeaf": false,
"molecule": {
"id": "sa_9149fab73600da5be6894481",
"inchikey": "DPFPODWTUXBSRG-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(OCCCCCBr)ccnc2c1"
},
"smiles": "Clc1ccc2c(OCCCCCBr)ccnc2c1",
"reactionStepId": "sa_ee5a632bd7c2f332e01ec9de",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090118282A1;0351;700367\",\"rsmi\":\"Br[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18].[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[OH:12]>CCOCC.CN1CCCC1=O.Cl.O>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18]\"},\"mapped_reaction_smiles\":\"Br[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18].[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[OH:12]>CCOCC.CN1CCCC1=O.Cl.O>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[O:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][Br:18]\"}",
"reactionStep": {
"id": "sa_ee5a632bd7c2f332e01ec9de",
"reactionHash": "41bfbb93d2f54dde0b7c5e5fef70499260ece0eb382d636539d90771144658cb"
},
"children": [
{
"id": "3278",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_f5e3b299bf4ec6dd3b0f2470",
"parentId": "3277",
"isLeaf": true,
"molecule": {
"id": "sa_f5e3b299bf4ec6dd3b0f2470",
"inchikey": "IBODDUNKEPPBKW-UHFFFAOYSA-N",
"smiles": "BrCCCCCBr"
},
"smiles": "BrCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3279",
"routeId": "sa_0c8060260b2c92e6d2a852c9",
"moleculeId": "sa_b61689db6221f1cf51fb5149",
"parentId": "3277",
"isLeaf": true,
"molecule": {
"id": "sa_b61689db6221f1cf51fb5149",
"inchikey": "XMFXTXKSWIDMER-UHFFFAOYSA-N",
"smiles": "Oc1ccnc2cc(Cl)ccc12"
},
"smiles": "Oc1ccnc2cc(Cl)ccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}