Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(C)(C)CCCC(C)CC=CC(C)=CCBr
InChiKey
HGQUPUIOQIGQRT-UHFFFAOYSA-N
Route Content Hash
5a1be4947459324d704c0df858fa4fe8c6f073121b09e5945e1ee43bcd23f34a
Route Signature
719521356ffce8d71d8f1ad31cdbaa01d8edbea51e1f982fe17f8554b0995f69
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09vk001j7qddso1p1mnb",
"signature": "719521356ffce8d71d8f1ad31cdbaa01d8edbea51e1f982fe17f8554b0995f69",
"contentHash": "5a1be4947459324d704c0df858fa4fe8c6f073121b09e5945e1ee43bcd23f34a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vk001i7qddu4x4ko8i",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08794",
"moleculeId": "zal2v4lffg2txc0abum7w2aq",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zal2v4lffg2txc0abum7w2aq",
"inchikey": "HGQUPUIOQIGQRT-UHFFFAOYSA-N",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCBr"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vk001k7qddr3p6s8xt",
"routeId": "cmisc09vk001j7qddso1p1mnb",
"moleculeId": "zal2v4lffg2txc0abum7w2aq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US03970704;;10391\",\"rsmi\":\"BrP(Br)[Br:18].O[CH2:17][CH:16]=[C:14]([CH:13]=[CH:12][CH2:11][CH:9]([CH2:8][CH2:7][CH2:6][C:3]([O:2][CH3:1])([CH3:4])[CH3:5])[CH3:10])[CH3:15]>CCOCC>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[CH2:11][CH:12]=[CH:13][C:14]([CH3:15])=[CH:16][CH2:17][Br:18]\"}",
"molecule": {
"id": "zal2v4lffg2txc0abum7w2aq",
"inchikey": "HGQUPUIOQIGQRT-UHFFFAOYSA-N",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCBr"
},
"children": [
{
"id": "cmisc09vk001l7qddwf1cnrl6",
"routeId": "cmisc09vk001j7qddso1p1mnb",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc09vk001k7qddr3p6s8xt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc09vl001m7qdd9xe5xqwh",
"routeId": "cmisc09vk001j7qddso1p1mnb",
"moleculeId": "mt7pine4kuv5509nx9tzv4fv",
"parentId": "cmisc09vk001k7qddr3p6s8xt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US03970704;;10390\",\"rsmi\":\"CCO[C:17]([CH:16]=[C:14]([CH:13]=[CH:12][CH2:11][CH:9]([CH2:8][CH2:7][CH2:6][C:3]([O:2][CH3:1])([CH3:4])[CH3:5])[CH3:10])[CH3:15])=[O:18]>CCOCC.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][CH2:8][CH:9]([CH3:10])[CH2:11][CH:12]=[CH:13][C:14]([CH3:15])=[CH:16][CH2:17][OH:18]\"}",
"molecule": {
"id": "mt7pine4kuv5509nx9tzv4fv",
"inchikey": "RQMHGEFKUFXVCP-UHFFFAOYSA-N",
"smiles": "COC(C)(C)CCCC(C)CC=CC(C)=CCO"
},
"children": [
{
"id": "cmisc09vl001n7qddb5xum23p",
"routeId": "cmisc09vk001j7qddso1p1mnb",
"moleculeId": "glza7up9vkadonkqdgo8nura",
"parentId": "cmisc09vl001m7qdd9xe5xqwh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "glza7up9vkadonkqdgo8nura",
"inchikey": "AEXHMNKYTCTGID-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC"
},
"children": []
}
]
}
]
}
}