Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CCCC(C)CCOCCCCn1ccnc1
InChiKey
CNZBWQVDSGYZRY-UHFFFAOYSA-N
Route Signature
8cc363d835179bafea3bfa31f3eb659406a81e30980027f4e3c977322c97334b
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9ac3c7044d6c2e219d9bcbc8",
"signature": "8cc363d835179bafea3bfa31f3eb659406a81e30980027f4e3c977322c97334b",
"contentHash": "5439122eadf0092e50cc09ce0035e54ffdd340ebc6b4692aaf11c6ed22947c2e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_8a7b0bc82e951994c5828011",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09704",
"moleculeId": "sa_e8338d7da7356533893c5e13",
"smiles": "CC(C)CCCC(C)CCOCCCCn1ccnc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e8338d7da7356533893c5e13",
"inchikey": "CNZBWQVDSGYZRY-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCOCCCCn1ccnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16672",
"routeId": "sa_9ac3c7044d6c2e219d9bcbc8",
"moleculeId": "sa_e8338d7da7356533893c5e13",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e8338d7da7356533893c5e13",
"inchikey": "CNZBWQVDSGYZRY-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCOCCCCn1ccnc1"
},
"smiles": "CC(C)CCCC(C)CCOCCCCn1ccnc1",
"reactionStepId": "sa_b8e91733af3c47a0f54f5404",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140094601A1;0204;1510392\",\"rsmi\":\"Br[CH2:15][CH2:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH:7]([CH2:6][CH2:5][CH2:4][CH:2]([CH3:1])[CH3:3])[CH3:8].[nH:16]1[cH:17][cH:18][n:19][cH:20]1>ClC(Cl)Cl.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][n:16]1[cH:17][cH:18][n:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:15][CH2:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][CH:7]([CH2:6][CH2:5][CH2:4][CH:2]([CH3:1])[CH3:3])[CH3:8].[nH:16]1[cH:17][cH:18][n:19][cH:20]1>ClC(Cl)Cl.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][n:16]1[cH:17][cH:18][n:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_b8e91733af3c47a0f54f5404",
"reactionHash": "fb613a7df261a18005d0bb281a5832e916f62cc1be44a38760825f65ea63c185"
},
"children": [
{
"id": "16673",
"routeId": "sa_9ac3c7044d6c2e219d9bcbc8",
"moleculeId": "sa_ffc04f7a423b1508a254eb43",
"parentId": "16672",
"isLeaf": true,
"molecule": {
"id": "sa_ffc04f7a423b1508a254eb43",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"smiles": "c1c[nH]cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16674",
"routeId": "sa_9ac3c7044d6c2e219d9bcbc8",
"moleculeId": "sa_2360c06f1a7a513871c197bd",
"parentId": "16672",
"isLeaf": false,
"molecule": {
"id": "sa_2360c06f1a7a513871c197bd",
"inchikey": "VZWVIAJGXRBHSH-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCOCCCCBr"
},
"smiles": "CC(C)CCCC(C)CCOCCCCBr",
"reactionStepId": "sa_100e0cd5fed59f721a79e3f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140094601A1;0203;1510391\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][Br:16].[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][OH:11]>CCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.Br.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][Br:16]\"},\"mapped_reaction_smiles\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][Br:16].[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][OH:11]>CCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.O.Br.[Na+].O>[CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][Br:16]\"}",
"reactionStep": {
"id": "sa_100e0cd5fed59f721a79e3f8",
"reactionHash": "063909820aca0c8b6900c38cdd815bae3d2f91e5213c192f5b3a67a211fa643a"
},
"children": [
{
"id": "16675",
"routeId": "sa_9ac3c7044d6c2e219d9bcbc8",
"moleculeId": "sa_ef01846ed3fb39c5e407854a",
"parentId": "16674",
"isLeaf": true,
"molecule": {
"id": "sa_ef01846ed3fb39c5e407854a",
"inchikey": "PRNCMAKCNVRZFX-UHFFFAOYSA-N",
"smiles": "CC(C)CCCC(C)CCO"
},
"smiles": "CC(C)CCCC(C)CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16676",
"routeId": "sa_9ac3c7044d6c2e219d9bcbc8",
"moleculeId": "sa_451a4af99561d38a81fdebc1",
"parentId": "16674",
"isLeaf": true,
"molecule": {
"id": "sa_451a4af99561d38a81fdebc1",
"inchikey": "ULTHEAFYOOPTTB-UHFFFAOYSA-N",
"smiles": "BrCCCCBr"
},
"smiles": "BrCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}