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 Content Hash
d2841ef111b99d888a4b04122189f0535dc7ecadccde94df170d232d0931cc4c
Route Signature
2cf45052ec0e9e145862459b118ea1de1135e1557d6edc759e6f3a8dc7c6635f
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09y2009i7qddfywqil3s",
"signature": "2cf45052ec0e9e145862459b118ea1de1135e1557d6edc759e6f3a8dc7c6635f",
"contentHash": "d2841ef111b99d888a4b04122189f0535dc7ecadccde94df170d232d0931cc4c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09y2009h7qddqlmrhfx0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07020",
"moleculeId": "my3s1y014q1w0j4dhj4no1d4",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "my3s1y014q1w0j4dhj4no1d4",
"inchikey": "CXLFHWOZWBLJFS-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCCOc1ccc(CN)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09y3009j7qddplyxvh1z",
"routeId": "cmisc09y2009i7qddfywqil3s",
"moleculeId": "my3s1y014q1w0j4dhj4no1d4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "my3s1y014q1w0j4dhj4no1d4",
"inchikey": "CXLFHWOZWBLJFS-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCCOc1ccc(CN)cc1"
},
"children": [
{
"id": "cmisc09y3009k7qddmvt0ue61",
"routeId": "cmisc09y2009i7qddfywqil3s",
"moleculeId": "ydzra7axwel9sitfz7f7981o",
"parentId": "cmisc09y3009j7qddplyxvh1z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "ydzra7axwel9sitfz7f7981o",
"inchikey": "NBCMGDKWRZNVRP-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCCOc1ccc(C#N)cc1"
},
"children": [
{
"id": "cmisc09y3009l7qddg8xs622x",
"routeId": "cmisc09y2009i7qddfywqil3s",
"moleculeId": "poyj32g9a03w8n19b3obza2i",
"parentId": "cmisc09y3009k7qddmvt0ue61",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "poyj32g9a03w8n19b3obza2i",
"inchikey": "HPNMFZURTQLUMO-UHFFFAOYSA-N",
"smiles": "CCNCC"
},
"children": []
},
{
"id": "cmisc09y3009m7qddop1kglm3",
"routeId": "cmisc09y2009i7qddfywqil3s",
"moleculeId": "xiz0ahodkqtblrnzirhhg49e",
"parentId": "cmisc09y3009k7qddmvt0ue61",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xiz0ahodkqtblrnzirhhg49e",
"inchikey": "NIDSRGCVYOEDFW-UHFFFAOYSA-N",
"smiles": "ClCCCCBr"
},
"children": []
},
{
"id": "cmisc09y3009n7qddr620smbh",
"routeId": "cmisc09y2009i7qddfywqil3s",
"moleculeId": "jz1fopf3qpa9pd9z21dylmst",
"parentId": "cmisc09y3009k7qddmvt0ue61",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jz1fopf3qpa9pd9z21dylmst",
"inchikey": "CVNOWLNNPYYEOH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(O)cc1"
},
"children": []
}
]
}
]
}
}