Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1
InChiKey
PFERTBDBWZTHQN-QUCCMNQESA-N
Route Content Hash
25dcef8aad10a3e0a2b148c97d47a38f81fa486af4478bd3adabd26e2ffb4319
Route Signature
37b83bed3e42d6a1c63abf1fd6fba5a670b46bfc7300dca2ca24c1771657ce7a
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt3q014jxvddw1j5ebgo",
"signature": "37b83bed3e42d6a1c63abf1fd6fba5a670b46bfc7300dca2ca24c1771657ce7a",
"contentHash": "25dcef8aad10a3e0a2b148c97d47a38f81fa486af4478bd3adabd26e2ffb4319",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisbzt3q014ixvddkucq0wwl",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-096/190",
"moleculeId": "fe1potdnw7yzcqnzfkgr0ywu",
"routeLength": 9,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "PFERTBDBWZTHQN-QUCCMNQESA-N",
"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt3q014jxvddw1j5ebgo",
"moleculeId": "fe1potdnw7yzcqnzfkgr0ywu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"smiles": "CC(=O)NC[C@H]1CC[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2)N1C(=O)OCc1ccccc1"
},
"children": [
{
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{
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},
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{
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{
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},
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},
"children": [
{
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{
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{
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]
}
}