Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C/N=C(\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O
InChiKey
GKRUYTNMEJQBDH-MHQWJQFPSA-N
Route Signature
4eab48880a47bd1a2515e5508663f0dcb5abee24327d5d36efbbdadcb6ca70ad
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bbf8dc31869f45dba06a9c92",
"signature": "4eab48880a47bd1a2515e5508663f0dcb5abee24327d5d36efbbdadcb6ca70ad",
"contentHash": "96a62fa5e6dc1c0b1033cb580b18050659ac1d6da1fa823f3941954fcd978af6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_4f60ab34cc3864d812738b34",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-014/190",
"moleculeId": "sa_8fe8d282b7f81dabb6364de6",
"smiles": "C/N=C(\\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_8fe8d282b7f81dabb6364de6",
"inchikey": "GKRUYTNMEJQBDH-MHQWJQFPSA-N",
"smiles": "C/N=C(\\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18220",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_8fe8d282b7f81dabb6364de6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_8fe8d282b7f81dabb6364de6",
"inchikey": "GKRUYTNMEJQBDH-MHQWJQFPSA-N",
"smiles": "C/N=C(\\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O"
},
"smiles": "C/N=C(\\C)C1=C(O)C=C2Oc3c(C(=O)NCc4c(C)ccc5ccccc45)c(OC)cc(O)c3[C@]2(C)C1=O",
"reactionStepId": "sa_c5c476da24b9a73278abe651",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c5c476da24b9a73278abe651",
"reactionHash": "39d4ee478bf6d30fa5ab0932f171bc8a14937f03bfd8f4c0bd57ac4096d88df4"
},
"children": [
{
"id": "18221",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "18220",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18222",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_91c7213eafecf8eb6d583ed3",
"parentId": "18220",
"isLeaf": false,
"molecule": {
"id": "sa_91c7213eafecf8eb6d583ed3",
"inchikey": "OSTYBVSJHSXDBH-GDLZYMKVSA-N",
"smiles": "COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C"
},
"smiles": "COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C",
"reactionStepId": "sa_6bc7f2b0c17ac862f1adc68a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6bc7f2b0c17ac862f1adc68a",
"reactionHash": "ed43d7bd6a9c1e986845870c7944342502c0c3f3859899d93223e8c7e8d5029a"
},
"children": [
{
"id": "18223",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_38ccd3221a3cbd3b5481f2a8",
"parentId": "18222",
"isLeaf": false,
"molecule": {
"id": "sa_38ccd3221a3cbd3b5481f2a8",
"inchikey": "MWCPUXRKEXHROH-QGZVFWFLSA-N",
"smiles": "COc1cc(O)c2c(c1C(N)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C"
},
"smiles": "COc1cc(O)c2c(c1C(N)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C",
"reactionStepId": "sa_d367a7072c4da4b65d24d122",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d367a7072c4da4b65d24d122",
"reactionHash": "00cc19f2f8c2589f4746c673f4b6ba2fd3f979e5804c4873c88316c263a38b54"
},
"children": [
{
"id": "18224",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_f4b2a57dbcc17e2ad60f868d",
"parentId": "18223",
"isLeaf": true,
"molecule": {
"id": "sa_f4b2a57dbcc17e2ad60f868d",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-L",
"smiles": "O=C([O-])[O-]"
},
"smiles": "O=C([O-])[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18225",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_a512b0ea2945b2fc12203ec2",
"parentId": "18223",
"isLeaf": true,
"molecule": {
"id": "sa_a512b0ea2945b2fc12203ec2",
"inchikey": "GEWLYFZWVLXQME-MRXNPFEDSA-N",
"smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O"
},
"smiles": "CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@]2(C)C1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18226",
"routeId": "sa_bbf8dc31869f45dba06a9c92",
"moleculeId": "sa_e89e248dbe8f76cf1d8ae57c",
"parentId": "18222",
"isLeaf": true,
"molecule": {
"id": "sa_e89e248dbe8f76cf1d8ae57c",
"inchikey": "WIAZTPUQHUFMQA-UHFFFAOYSA-N",
"smiles": "Cc1ccc2ccccc2c1C=O"
},
"smiles": "Cc1ccc2ccccc2c1C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}