Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChiKey
GVNUVQYGCQUSSM-OAHLLOKOSA-N
Route Signature
ecb13e44639b7310cbc6fb05ebb881ef6c5f75ee8ba3def2f3045ca4c9c7a8f6
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0ed2f172dc4d9dd2166f5d9c",
"signature": "ecb13e44639b7310cbc6fb05ebb881ef6c5f75ee8ba3def2f3045ca4c9c7a8f6",
"contentHash": "a03a2b709f479fdfae0d1c8e2c20d718475aae880ebae1933bc6e46bdb00083c",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_3d9aa4ae188b1cdc31082322",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00038",
"moleculeId": "sa_417d6700762d831e90bee978",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_417d6700762d831e90bee978",
"inchikey": "GVNUVQYGCQUSSM-OAHLLOKOSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12162",
"routeId": "sa_0ed2f172dc4d9dd2166f5d9c",
"moleculeId": "sa_417d6700762d831e90bee978",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "GVNUVQYGCQUSSM-OAHLLOKOSA-N",
"smiles": "Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1"
},
"smiles": "Cc1ccc2c(=O)n([C@H](C)CN3CC(O)C3)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1",
"reactionStepId": "sa_df60d4d44a20fea0be4f6e36",
"template": null,
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"smiles": "OC1CNC1"
},
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{
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