Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1
InChiKey
UYZZOIIIXKXPFB-JGLNRKDHSA-N
Route Content Hash
2ecded9f9ac6e70af35ff01b56004329a5c04c086e917c6a5eae1c453b04167c
Route Signature
525a3053c106903e8f43d5faed3a4d3d1170f1fcca79c5897f1ecc4e3cb2d05f
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7j01luxvdd7m2pm46l",
"signature": "525a3053c106903e8f43d5faed3a4d3d1170f1fcca79c5897f1ecc4e3cb2d05f",
"contentHash": "2ecded9f9ac6e70af35ff01b56004329a5c04c086e917c6a5eae1c453b04167c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt7j01ltxvdd2flum238",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-137/190",
"moleculeId": "p2blw5ojrvrnciod2wsgmbum",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "p2blw5ojrvrnciod2wsgmbum",
"inchikey": "UYZZOIIIXKXPFB-JGLNRKDHSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt7k01lvxvdd3u3p88qh",
"routeId": "cmisbzt7j01luxvdd7m2pm46l",
"moleculeId": "p2blw5ojrvrnciod2wsgmbum",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "p2blw5ojrvrnciod2wsgmbum",
"inchikey": "UYZZOIIIXKXPFB-JGLNRKDHSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1"
},
"children": [
{
"id": "cmisbzt7k01lwxvddx97hii8t",
"routeId": "cmisbzt7j01luxvdd7m2pm46l",
"moleculeId": "w9xyiueczxut9rpj1zg5q3o6",
"parentId": "cmisbzt7k01lvxvdd3u3p88qh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "w9xyiueczxut9rpj1zg5q3o6",
"inchikey": "YMOBVBHGBICKJC-VMBLQBCYSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(Cl)c2)cc1"
},
"children": [
{
"id": "cmisbzt7k01lxxvdddtu1d1ph",
"routeId": "cmisbzt7j01luxvdd7m2pm46l",
"moleculeId": "h71l9xzoj2kjgtou8cyzfeqh",
"parentId": "cmisbzt7k01lwxvddx97hii8t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "h71l9xzoj2kjgtou8cyzfeqh",
"inchikey": "DBECXJUFDNGPTL-SLHNCBLASA-N",
"smiles": "CC(=O)OC[C@H]1O[C@H](Oc2ccc(Br)cc2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"children": [
{
"id": "cmisbzt7k01lzxvdd5e6qb1c0",
"routeId": "cmisbzt7j01luxvdd7m2pm46l",
"moleculeId": "kj7hmo8d5nfib1e7277dcs2l",
"parentId": "cmisbzt7k01lxxvdddtu1d1ph",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kj7hmo8d5nfib1e7277dcs2l",
"inchikey": "IBUZGVQIKARDAF-PEBLQZBPSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"children": []
},
{
"id": "cmisbzt7l01m0xvdd4y6j4adc",
"routeId": "cmisbzt7j01luxvdd7m2pm46l",
"moleculeId": "w53stue72y4797kdixtwjr6w",
"parentId": "cmisbzt7k01lxxvdddtu1d1ph",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w53stue72y4797kdixtwjr6w",
"inchikey": "VIBJPUXLAKVICD-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisbzt7k01lyxvdduy0d3ynm",
"routeId": "cmisbzt7j01luxvdd7m2pm46l",
"moleculeId": "vubuds2l65q9nhdzayncf8h9",
"parentId": "cmisbzt7k01lwxvddx97hii8t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vubuds2l65q9nhdzayncf8h9",
"inchikey": "PQCXFUXRTRESBD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(B(O)O)cc1"
},
"children": []
}
]
}
]
}
}