Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O
InChiKey
LWPUDDGILMCCAV-SNVBAGLBSA-N
Route Signature
756e3ec2e4cb3b5d456470b01383c1afa821c5285dc7b5ea1971bfef6b8729a7
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ca43cfacf34867027df79292",
"signature": "756e3ec2e4cb3b5d456470b01383c1afa821c5285dc7b5ea1971bfef6b8729a7",
"contentHash": "ebfd65a369ca32c6e69eeeae492bb09dd0e7d753749bc1a43c1db7d66e1df1ba",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4337ccdb9d8f2e9841da602e",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-169/190",
"moleculeId": "sa_ad8597e504701724c4193d99",
"smiles": "C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_ad8597e504701724c4193d99",
"inchikey": "LWPUDDGILMCCAV-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20160",
"routeId": "sa_ca43cfacf34867027df79292",
"moleculeId": "sa_ad8597e504701724c4193d99",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ad8597e504701724c4193d99",
"inchikey": "LWPUDDGILMCCAV-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O"
},
"smiles": "C[C@@H]1CCCN1CCc1nnc2cc(Br)ccc2c1O",
"reactionStepId": "sa_4d8951d6f1d718da9a16bff6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4d8951d6f1d718da9a16bff6",
"reactionHash": "4c205fb38242942f049b7eeaea7602a1d6c5c927f2c1f4515d41fbece74291ab"
},
"children": [
{
"id": "20161",
"routeId": "sa_ca43cfacf34867027df79292",
"moleculeId": "sa_ee44548e909d8778dc377800",
"parentId": "20160",
"isLeaf": true,
"molecule": {
"id": "sa_ee44548e909d8778dc377800",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-M",
"smiles": "O=N[O-]"
},
"smiles": "O=N[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20162",
"routeId": "sa_ca43cfacf34867027df79292",
"moleculeId": "sa_9d614b053bcfe46c171a7034",
"parentId": "20160",
"isLeaf": false,
"molecule": {
"id": "sa_9d614b053bcfe46c171a7034",
"inchikey": "KGGVJUMFJPIWGF-GFCCVEGCSA-N",
"smiles": "C[C@@H]1CCCN1CCC#Cc1ccc(Br)cc1N"
},
"smiles": "C[C@@H]1CCCN1CCC#Cc1ccc(Br)cc1N",
"reactionStepId": "sa_d3930ffb3c9f71e58b681b74",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d3930ffb3c9f71e58b681b74",
"reactionHash": "81a85b9c5a8a5ed5dbe37b2a65ec7bce3cc1248c5fc73bc48fc7195a4821eee2"
},
"children": [
{
"id": "20163",
"routeId": "sa_ca43cfacf34867027df79292",
"moleculeId": "sa_f3c3053c33de9a7e76b03b76",
"parentId": "20162",
"isLeaf": true,
"molecule": {
"id": "sa_f3c3053c33de9a7e76b03b76",
"inchikey": "KISIGYZVSJKAEK-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)ccc1I"
},
"smiles": "Nc1cc(Br)ccc1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20164",
"routeId": "sa_ca43cfacf34867027df79292",
"moleculeId": "sa_2f18551cdbea8bf8693fb14e",
"parentId": "20162",
"isLeaf": true,
"molecule": {
"id": "sa_2f18551cdbea8bf8693fb14e",
"inchikey": "NTVFDRLNCQVBCW-SECBINFHSA-N",
"smiles": "C#CCCN1CCC[C@H]1C"
},
"smiles": "C#CCCN1CCC[C@H]1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "20165",
"routeId": "sa_ca43cfacf34867027df79292",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "20160",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}