Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1
InChiKey
PUNBGDJMUIOGAT-UHFFFAOYSA-N
Route Signature
6c3ef4132b18a6b1f2b1af33c9bcb0de6266d6f1a302003c467c702ce43e2b47
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c423a3687868134ddf3547bf",
"signature": "6c3ef4132b18a6b1f2b1af33c9bcb0de6266d6f1a302003c467c702ce43e2b47",
"contentHash": "b61234690758825df52aa8b35431649611ff82ec6148f734a4083a6b588a9b80",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_c43e069c3eecd69170484fae",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00373",
"moleculeId": "sa_3c31e6b1054fc69df285bc80",
"smiles": "COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3c31e6b1054fc69df285bc80",
"inchikey": "PUNBGDJMUIOGAT-UHFFFAOYSA-N",
"smiles": "COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13160",
"routeId": "sa_c423a3687868134ddf3547bf",
"moleculeId": "sa_3c31e6b1054fc69df285bc80",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "PUNBGDJMUIOGAT-UHFFFAOYSA-N",
"smiles": "COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1"
},
"smiles": "COCCN=Cc1cccc(F)c1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1",
"reactionStepId": "sa_edea2c8aeda02d935d61bd91",
"template": null,
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"reactionStep": {
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},
"children": [
{
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"moleculeId": "sa_532d08abff10d35549910230",
"parentId": "13160",
"isLeaf": true,
"molecule": {
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"inchikey": "ASUDFOJKTJLAIK-UHFFFAOYSA-N",
"smiles": "COCCN"
},
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"reactionStepId": null,
"template": null,
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},
{
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"molecule": {
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"smiles": "Cc1nn(-c2c(F)cccc2C=O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
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"reactionStepId": "sa_0870cbfcf8855a31c52f6688",
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"smiles": "Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12"
},
"smiles": "Cc1nn(-c2c(F)cccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12",
"reactionStepId": "sa_8e7c8f1523d33767afa87fea",
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},
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{
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]
}
}