Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChiKey
AQGIQEWWSOXMFF-UHFFFAOYSA-N
Route Signature
3846469e3808c7ee7001fa9ce8f8b7f3caa20037579e6a8a9c65bff5574235b6
Synthesis route with 10 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04bb015q3oddlv0egzi2",
"signature": "3846469e3808c7ee7001fa9ce8f8b7f3caa20037579e6a8a9c65bff5574235b6",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisc04bb015p3odd7l0u0jfz",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00017",
"moleculeId": "m0v9cgzbdzqkz97rzkmfa2k7",
"routeLength": 10,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m0v9cgzbdzqkz97rzkmfa2k7",
"inchikey": "AQGIQEWWSOXMFF-UHFFFAOYSA-N",
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc04bb015q3oddlv0egzi2",
"moleculeId": "m0v9cgzbdzqkz97rzkmfa2k7",
"parentId": null,
"reactionStepId": "iaebuc45v17dzaav3gusdmu3",
"isLeaf": false,
"molecule": {
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"inchikey": "AQGIQEWWSOXMFF-UHFFFAOYSA-N",
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21"
},
"reactionStep": {
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"reactionHash": "328c5d29279091a07228efb705c876a266a328ab5614db79fae9fbb60bedce4c",
"template": null,
"metadata": "{\"ID\":\"US20150210682A1;0864;1726788\",\"rsmi\":\"CC[O:25][C:23]([c:22]1[c:20](=[O:21])[cH:19][c:18]2[n:27]([cH:26]1)[CH:3]([CH2:2][CH3:1])[CH2:4][c:5]1[c:6]-2[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]([CH3:15])[CH3:16])[cH:17]1)=[O:24]>CO.O.O.[Li]O>[CH3:1][CH2:2][CH:3]1[CH2:4][c:5]2[c:6]([cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]([CH3:15])[CH3:16])[cH:17]2)-[c:18]2[cH:19][c:20](=[O:21])[c:22]([C:23](=[O:24])[OH:25])[cH:26][n:27]21\"}"
},
"children": [
{
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},
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},
"children": [
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{
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},
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},
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}