Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F
InChiKey
YNIAAQHUSABKJA-OWQGQXMQSA-N
Route Content Hash
c357f9c2c6a598bfb0eae3a3af01be6f2919df8f1bc46cbd72eb2c5ebd545504
Route Signature
0cf22212beadd6821342b8ace62889f80a9afcf0f42d06ea14c88166e88a0b42
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"contentHash": "c357f9c2c6a598bfb0eae3a3af01be6f2919df8f1bc46cbd72eb2c5ebd545504",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisbztbc024vxvdd4jg3z6no",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-180/190",
"moleculeId": "pg8ho2hf7fg9no3cmjpoum0m",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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]
}
}