Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O
InChiKey
XBJDMAQPABVBAB-SSDMNJCBSA-N
Route Signature
f19fa37ceb31b4ce1f70e13e6353fb9f1a245606429bc60071a7dceabb4afad2
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9ed71871b3b665b3bba5fa90",
"signature": "f19fa37ceb31b4ce1f70e13e6353fb9f1a245606429bc60071a7dceabb4afad2",
"contentHash": "5577bdce70940b682dbcaaa191b1475d17525d3eda71b1e744a5cee5034c1cc4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a10a095d983e7b7737cb7415",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-155/190",
"moleculeId": "sa_1052407dab2483eefa9ecb0e",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_1052407dab2483eefa9ecb0e",
"inchikey": "XBJDMAQPABVBAB-SSDMNJCBSA-N",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19979",
"routeId": "sa_9ed71871b3b665b3bba5fa90",
"moleculeId": "sa_1052407dab2483eefa9ecb0e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1052407dab2483eefa9ecb0e",
"inchikey": "XBJDMAQPABVBAB-SSDMNJCBSA-N",
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O"
},
"smiles": "CC(=O)OCC1=CS[C@@H]2C(NC(=O)Cc3cccs3)C(=O)N2C1C(=O)O",
"reactionStepId": "sa_2f3115818d7c497b8c6c4bc9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2f3115818d7c497b8c6c4bc9",
"reactionHash": "3d03d3ad8ef7a7ad6da4591e577552b044111f7af11d10c9d6c5eab862435c8c"
},
"children": [
{
"id": "19980",
"routeId": "sa_9ed71871b3b665b3bba5fa90",
"moleculeId": "sa_dda7ba809ffc65d6873f7b92",
"parentId": "19979",
"isLeaf": false,
"molecule": {
"id": "sa_dda7ba809ffc65d6873f7b92",
"inchikey": "XIURVHNZVLADCM-WPZCJLIBSA-N",
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1"
},
"smiles": "CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@H]2SC1",
"reactionStepId": "sa_ec6de0cf2ac6143785c36808",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ec6de0cf2ac6143785c36808",
"reactionHash": "35bcda093f893c750d435c0556cb9abcc9d1f43e3b977895274a9d4876693b31"
},
"children": [
{
"id": "19981",
"routeId": "sa_9ed71871b3b665b3bba5fa90",
"moleculeId": "sa_6f4e4e01d43a7aaa540637a0",
"parentId": "19980",
"isLeaf": true,
"molecule": {
"id": "sa_6f4e4e01d43a7aaa540637a0",
"inchikey": "XIURVHNZVLADCM-IUODEOHRSA-M",
"smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1"
},
"smiles": "CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}