Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC#CCn1c(Br)nc(C=O)c1C(=O)OC
InChiKey
YHTGVGXZFPGAFZ-UHFFFAOYSA-N
Route Signature
b9ff959a9677f385ed92ddddcef06ca128c4bb14472a85eb822e66f16569880d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3648312d84fb60b2ff8e7ad8",
"signature": "b9ff959a9677f385ed92ddddcef06ca128c4bb14472a85eb822e66f16569880d",
"contentHash": "b7ef05c22bbc88f20f657d0215299c1596653f173b38a599d0668e4286f7365f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_1345dd13233acbb277bae399",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-130/190",
"moleculeId": "sa_75567856e43eb1da59631322",
"smiles": "CC#CCn1c(Br)nc(C=O)c1C(=O)OC",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_75567856e43eb1da59631322",
"inchikey": "YHTGVGXZFPGAFZ-UHFFFAOYSA-N",
"smiles": "CC#CCn1c(Br)nc(C=O)c1C(=O)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19654",
"routeId": "sa_3648312d84fb60b2ff8e7ad8",
"moleculeId": "sa_75567856e43eb1da59631322",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_75567856e43eb1da59631322",
"inchikey": "YHTGVGXZFPGAFZ-UHFFFAOYSA-N",
"smiles": "CC#CCn1c(Br)nc(C=O)c1C(=O)OC"
},
"smiles": "CC#CCn1c(Br)nc(C=O)c1C(=O)OC",
"reactionStepId": "sa_1ec14f9aaf30be025d730b74",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ec14f9aaf30be025d730b74",
"reactionHash": "718d3c8f0758d0c79b3106a3408dc68db11f42cef308b9576f7997c743f245ab"
},
"children": [
{
"id": "19655",
"routeId": "sa_3648312d84fb60b2ff8e7ad8",
"moleculeId": "sa_d9ff0d61de7166e30a4e7100",
"parentId": "19654",
"isLeaf": false,
"molecule": {
"id": "sa_d9ff0d61de7166e30a4e7100",
"inchikey": "VODPGFNLEVQMFN-UHFFFAOYSA-N",
"smiles": "CC#CCn1c(Br)nc(C(=O)OC)c1C(=O)OC"
},
"smiles": "CC#CCn1c(Br)nc(C(=O)OC)c1C(=O)OC",
"reactionStepId": "sa_87de69c592a5716035a8b582",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_87de69c592a5716035a8b582",
"reactionHash": "78106db5bd916e4fedd6cd42e626af4b5dd82f00317dde8325d59f1eb8570835"
},
"children": [
{
"id": "19656",
"routeId": "sa_3648312d84fb60b2ff8e7ad8",
"moleculeId": "sa_cf81b3231a4c2ab5d1061d80",
"parentId": "19655",
"isLeaf": true,
"molecule": {
"id": "sa_cf81b3231a4c2ab5d1061d80",
"inchikey": "JMXUWJPKHDKROF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)[nH]c1C(=O)OC"
},
"smiles": "COC(=O)c1nc(Br)[nH]c1C(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19657",
"routeId": "sa_3648312d84fb60b2ff8e7ad8",
"moleculeId": "sa_6717e70c6bfa95bf6fbecd59",
"parentId": "19655",
"isLeaf": true,
"molecule": {
"id": "sa_6717e70c6bfa95bf6fbecd59",
"inchikey": "LNNXOEHOXSYWLD-UHFFFAOYSA-N",
"smiles": "CC#CCBr"
},
"smiles": "CC#CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}