Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1
InChiKey
SDUTXZZTPMZWBU-UHFFFAOYSA-N
Route Content Hash
bd06cce57b2c0d77b7f19e3d2dba0caf3595f2644ca152ff87d764340d8acabd
Route Signature
acec4adb85a4b8efafb18297aca2d4f9e0bbd3a0bba83404b55fcd9c2665feaa
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt8e01ptxvddwbwsdubw",
"signature": "acec4adb85a4b8efafb18297aca2d4f9e0bbd3a0bba83404b55fcd9c2665feaa",
"contentHash": "bd06cce57b2c0d77b7f19e3d2dba0caf3595f2644ca152ff87d764340d8acabd",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt8e01psxvddv64cfol7",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-147/190",
"moleculeId": "fg2uqolrmosd055u429f2mcb",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "SDUTXZZTPMZWBU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(c2ccc3c(c2)-n2nc(-c4ncnn4CC(F)(F)F)cc2CCO3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
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"reactionHash": null,
"template": null,
"metadata": "{}",
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},
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{
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{
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{
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}
}