Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1
InChiKey
YQEYIBBJTJIMBM-VQTJNVASSA-N
Route Content Hash
d18fa469f1c39b39696610b27f3c92aa8fc95f6cf9a87c1f8fc761bde123ab0d
Route Signature
a45c9a0338ebcc8243e85d9c81bb652fa2984c3092d04e3f924bd5712ec2fef8
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": "cmisbzszn00nqxvddnj2lmdpz",
"signature": "a45c9a0338ebcc8243e85d9c81bb652fa2984c3092d04e3f924bd5712ec2fef8",
"contentHash": "d18fa469f1c39b39696610b27f3c92aa8fc95f6cf9a87c1f8fc761bde123ab0d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzszn00npxvdddkdhac79",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-055/190",
"moleculeId": "esrpdrg6rhrvddml5fyljqtw",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "YQEYIBBJTJIMBM-VQTJNVASSA-N",
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszo00nrxvdd7fn1pzym",
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
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},
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{
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{
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{
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{
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}