Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCNCC1
InChiKey
SVLBOOVTOVGMMF-UHFFFAOYSA-N
Route Content Hash
90782fc22ae603a35fdfe5e85cdc98a9b68b096c79848a96c3be922f4340ef4c
Route Signature
1aace207176411e852366ca7a4388029580be64ffd9f80d79911b36daf0ca073
Synthesis route with 9 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"id": "cmisbzstg002ixvddvl0ty7so",
"signature": "1aace207176411e852366ca7a4388029580be64ffd9f80d79911b36daf0ca073",
"contentHash": "90782fc22ae603a35fdfe5e85cdc98a9b68b096c79848a96c3be922f4340ef4c",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisbzstf002hxvddizmdn9lg",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-006/190",
"moleculeId": "glpvhiok9tn55h8domz0ggvm",
"routeLength": 9,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "SVLBOOVTOVGMMF-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)[nH]c2c1OCCCCCCN1CCCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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},
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},
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{
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},
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{
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{
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{
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{
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}
}