Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
InChiKey
JFNKRDNWDCOADO-AARKOHAPSA-N
Route Content Hash
aa7e0e553028129663765788bc58692886a76b2a79352460ec493a6c45cd6662
Route Signature
ad351eb20260df779bcc509e05859212d85835b847ea51920b3dc1d03b93c5d3
Synthesis route with 10 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"signature": "ad351eb20260df779bcc509e05859212d85835b847ea51920b3dc1d03b93c5d3",
"contentHash": "aa7e0e553028129663765788bc58692886a76b2a79352460ec493a6c45cd6662",
"length": 10,
"isConvergent": true
},
"target": {
"id": "cmisbztc5028hxvddgbrdi4ft",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-189/190",
"moleculeId": "see1lhjjsy2u6xwblacnc3v4",
"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
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}