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 Content Hash
06a438edf8920d190118b475c7639bee39cd22e1a37a02df67b69a3d59be18a3
Route Signature
47be6f225d13515c6d4179c815d2af9483a345f78b1173201471c71373c2f151
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztbb024pxvddyyesg91t",
"signature": "47be6f225d13515c6d4179c815d2af9483a345f78b1173201471c71373c2f151",
"contentHash": "06a438edf8920d190118b475c7639bee39cd22e1a37a02df67b69a3d59be18a3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbztbb024oxvddpqci23ac",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-179/190",
"moleculeId": "nvb7hmsh4sf7pz0gh6bs2mmu",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "nvb7hmsh4sf7pz0gh6bs2mmu",
"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": "cmisbztbb024qxvddv0m0d3li",
"routeId": "cmisbztbb024pxvddyyesg91t",
"moleculeId": "nvb7hmsh4sf7pz0gh6bs2mmu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "nvb7hmsh4sf7pz0gh6bs2mmu",
"inchikey": "UBPCIWQPGUEYSM-SJSRKZJXSA-N",
"smiles": "OC[C@H]1O[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O"
},
"children": [
{
"id": "cmisbztbb024rxvdd9g92y0yc",
"routeId": "cmisbztbb024pxvddyyesg91t",
"moleculeId": "wz6n5zzr24sn4jsdzex4421x",
"parentId": "cmisbztbb024qxvddv0m0d3li",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "wz6n5zzr24sn4jsdzex4421x",
"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"
},
"children": [
{
"id": "cmisbztbb024sxvdd6g7nvyhi",
"routeId": "cmisbztbb024pxvddyyesg91t",
"moleculeId": "jzoky47i9vperewzszrmdxga",
"parentId": "cmisbztbb024rxvdd9g92y0yc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzoky47i9vperewzszrmdxga",
"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"
},
"children": []
},
{
"id": "cmisbztbc024txvddczgqgxso",
"routeId": "cmisbztbb024pxvddyyesg91t",
"moleculeId": "idygq94ujiw2bd6birrkgssl",
"parentId": "cmisbztbb024rxvdd9g92y0yc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "idygq94ujiw2bd6birrkgssl",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
}