Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1OC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O
InChiKey
BSIVVYJZCIHNHN-ZTNFWEORSA-N
Route Content Hash
b9b8d87e5760714ef5f7b692a98d8c2ea22f02a3999a2a16d9a853c0fdf54fac
Route Signature
2045d1dc97eddac9b01a7ccf6f0a54ec61576e87f82cdfe625123b655b377402
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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"signature": "2045d1dc97eddac9b01a7ccf6f0a54ec61576e87f82cdfe625123b655b377402",
"contentHash": "b9b8d87e5760714ef5f7b692a98d8c2ea22f02a3999a2a16d9a853c0fdf54fac",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisbztbr026fxvddcb9uctzu",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-184/190",
"moleculeId": "vd5gqvgqma2uzxy5t8mqmnpe",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "BSIVVYJZCIHNHN-ZTNFWEORSA-N",
"smiles": "C[C@H]1OC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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},
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}