Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](n1ccn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChiKey
WXDSNBWFZSSKRK-CWTRNNRKSA-N
Route Content Hash
f56bc920a2a5fca84051be8b79601a96cf3a1948fd7a7cedea6d490b2ad5a3fb
Route Signature
844993834793386abb2bd83063efee20c5d6650746d3aceb779d99c466cc556d
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": "cmisbzt2e00yxxvdd0ldhvo8t",
"signature": "844993834793386abb2bd83063efee20c5d6650746d3aceb779d99c466cc556d",
"contentHash": "f56bc920a2a5fca84051be8b79601a96cf3a1948fd7a7cedea6d490b2ad5a3fb",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt2e00ywxvddiu82sig1",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-084/190",
"moleculeId": "emz7pn76wwg3y2becdol9q7k",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "WXDSNBWFZSSKRK-CWTRNNRKSA-N",
"smiles": "C[C@@H](n1ccn(-c2ccc(Cl)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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},
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{
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{
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{
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}
}