Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChiKey
UBPCIWQPGUEYSM-SJSRKZJXSA-N
Route Signature
c9fd45807eb683082200d7c3a2da8c53f9906c542f2997fc128ef0dd7289ad1e
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_213b29bdf022f9d2fbb96d5f",
"signature": "c9fd45807eb683082200d7c3a2da8c53f9906c542f2997fc128ef0dd7289ad1e",
"contentHash": "1ee6de360c3755d90a5440a1572fa17d582d2bf8237f10825d83926045bc2a79",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_683438ecab1a5402389e44e8",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-179/190",
"moleculeId": "sa_1fa70b3b01d27231e62c55d2",
"smiles": "OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_1fa70b3b01d27231e62c55d2",
"inchikey": "UBPCIWQPGUEYSM-SJSRKZJXSA-N",
"smiles": "OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20281",
"routeId": "sa_213b29bdf022f9d2fbb96d5f",
"moleculeId": "sa_1fa70b3b01d27231e62c55d2",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1fa70b3b01d27231e62c55d2",
"inchikey": "UBPCIWQPGUEYSM-SJSRKZJXSA-N",
"smiles": "OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"smiles": "OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O",
"reactionStepId": "sa_717a89ba0f6c3cd0c1ad2c44",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_717a89ba0f6c3cd0c1ad2c44",
"reactionHash": "19afbec66708542cb7c35ff9a30a8bfcae68044d1d2576d60d1754d403312d06"
},
"children": [
{
"id": "20282",
"routeId": "sa_213b29bdf022f9d2fbb96d5f",
"moleculeId": "sa_b5e1799db186e2976b9975c0",
"parentId": "20281",
"isLeaf": false,
"molecule": {
"id": "sa_b5e1799db186e2976b9975c0",
"inchikey": "CBQZTWVIRWFKLU-VJLURNNQSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"smiles": "CC(=O)OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"reactionStepId": "sa_c02613a4d36562570e0f61fd",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c02613a4d36562570e0f61fd",
"reactionHash": "100451341cb864baae5dd2a56968519b878db60653d1401fab8bfc51c1bc32de"
},
"children": [
{
"id": "20283",
"routeId": "sa_213b29bdf022f9d2fbb96d5f",
"moleculeId": "sa_966de284747392e3a06c0765",
"parentId": "20282",
"isLeaf": true,
"molecule": {
"id": "sa_966de284747392e3a06c0765",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20284",
"routeId": "sa_213b29bdf022f9d2fbb96d5f",
"moleculeId": "sa_f00df4f1399937626c25b75f",
"parentId": "20282",
"isLeaf": true,
"molecule": {
"id": "sa_f00df4f1399937626c25b75f",
"inchikey": "KFSDELSPBPIZQI-RGDJUOJXSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@@H](SC(=N)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"smiles": "CC(=O)OC[C@H]1O[C@@H](SC(=N)N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}