Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N
InChiKey
NLXAHQYUCBQVFN-UHFFFAOYSA-N
Route Signature
081ae0282f8003632eed7630ca9769c80dc197fa7b3f3a5329c4657eea1ad9a3
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f8bbf3a6b8df5a66e16c389c",
"signature": "081ae0282f8003632eed7630ca9769c80dc197fa7b3f3a5329c4657eea1ad9a3",
"contentHash": "b497f8702f703851c783ee4455141c4e48eac6f3c8a193ff6eeacdcf1aa7af82",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_8d3e95f2ab36e654d72f3b55",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00061",
"moleculeId": "sa_c3afb0439983c252f9803c42",
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c3afb0439983c252f9803c42",
"inchikey": "NLXAHQYUCBQVFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "sa_c3afb0439983c252f9803c42",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "NLXAHQYUCBQVFN-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N"
},
"smiles": "Cc1ccc2ccccc2c1CC(C)Oc1ccccc1N",
"reactionStepId": "sa_b5c2777f68198f4d677b69c9",
"template": null,
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}