Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChiKey
BUBACEVNUBXTOH-ADLMAVQZSA-N
Route Content Hash
38b46f5409b907bf8450e48698254de87a67b4d2872c08c48a83be95b3cd1c0a
Route Signature
14a761ddff8410f7ccc1c2a4ffc88f392cb071463319ccc447fd70f3848d95f6
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszw00oqxvdd527hiywx",
"signature": "14a761ddff8410f7ccc1c2a4ffc88f392cb071463319ccc447fd70f3848d95f6",
"contentHash": "38b46f5409b907bf8450e48698254de87a67b4d2872c08c48a83be95b3cd1c0a",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzszw00opxvddhdhsvhgb",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-058/190",
"moleculeId": "h4rbdqjo6rdj6xvdkuz0pr23",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "BUBACEVNUBXTOH-ADLMAVQZSA-N",
"smiles": "C[C@@H](n1ncn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
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},
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{
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}
}