Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
InChiKey
OBGMIXKMZJJYFS-AARKOHAPSA-N
Route Content Hash
5683d51677f444592d88c8d5cbc018c62826f74097aabe408f74156ea41c5f9d
Route Signature
04cd00fc1ba820aef0586136fc92f6732bad9d1783340277a18f8e3cb59ab268
Synthesis route with 10 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsy700gyxvddzai87se6",
"signature": "04cd00fc1ba820aef0586136fc92f6732bad9d1783340277a18f8e3cb59ab268",
"contentHash": "5683d51677f444592d88c8d5cbc018c62826f74097aabe408f74156ea41c5f9d",
"length": 10,
"isConvergent": true
},
"target": {
"id": "cmisbzsy600gxxvdd4n4qzui3",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-041/190",
"moleculeId": "onczwxjvietdb3zdey9wwonh",
"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "OBGMIXKMZJJYFS-AARKOHAPSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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{
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}
}