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 Signature
ec9eda3f4b40da313edc0a2f851e360d8e5beb00ea93a7968b724a7bad55d2b9
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_98f041f148560bb93f7bddb6",
"signature": "ec9eda3f4b40da313edc0a2f851e360d8e5beb00ea93a7968b724a7bad55d2b9",
"contentHash": "e2db71464bfec345f403ec175d928c4d41c7a53c0c7bf105f732625dbcb224f3",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b6afd919c0210596a79e6e0d",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-137/190",
"moleculeId": "sa_5709b9954f44ca5e19242220",
"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",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_5709b9954f44ca5e19242220",
"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": "19728",
"routeId": "sa_98f041f148560bb93f7bddb6",
"moleculeId": "sa_5709b9954f44ca5e19242220",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5709b9954f44ca5e19242220",
"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"
},
"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",
"reactionStepId": "sa_7829ba291a3c3dddb016aa4a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7829ba291a3c3dddb016aa4a",
"reactionHash": "3359e68e5fc6190a3522e7d35fed71730b6ddb65f9cd49bb6477052e49768d09"
},
"children": [
{
"id": "19729",
"routeId": "sa_98f041f148560bb93f7bddb6",
"moleculeId": "sa_0f0783c97d863f02a636cbf5",
"parentId": "19728",
"isLeaf": false,
"molecule": {
"id": "sa_0f0783c97d863f02a636cbf5",
"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"
},
"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",
"reactionStepId": "sa_85568e085af37b7f738439e1",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_85568e085af37b7f738439e1",
"reactionHash": "57ce61743cd986737d36edf4e612bbab0635c58a9358b5ef24064603c35432c9"
},
"children": [
{
"id": "19730",
"routeId": "sa_98f041f148560bb93f7bddb6",
"moleculeId": "sa_3d844390a767e3de8f2379da",
"parentId": "19729",
"isLeaf": false,
"molecule": {
"id": "sa_3d844390a767e3de8f2379da",
"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"
},
"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",
"reactionStepId": "sa_cbaf15c0995926fc0cc6925d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cbaf15c0995926fc0cc6925d",
"reactionHash": "8f2ec166aad589b97c982718853537ff313adf13267cd6f3764e59d8f50e7aa6"
},
"children": [
{
"id": "19731",
"routeId": "sa_98f041f148560bb93f7bddb6",
"moleculeId": "sa_21d062ace4bc50e0e3b0f1d8",
"parentId": "19730",
"isLeaf": true,
"molecule": {
"id": "sa_21d062ace4bc50e0e3b0f1d8",
"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"
},
"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",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19732",
"routeId": "sa_98f041f148560bb93f7bddb6",
"moleculeId": "sa_dd44924b064d87e8c3421f3c",
"parentId": "19730",
"isLeaf": true,
"molecule": {
"id": "sa_dd44924b064d87e8c3421f3c",
"inchikey": "VIBJPUXLAKVICD-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1Cl"
},
"smiles": "Oc1ccc(Br)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19733",
"routeId": "sa_98f041f148560bb93f7bddb6",
"moleculeId": "sa_45b8fb47bd027c8e763923a5",
"parentId": "19729",
"isLeaf": true,
"molecule": {
"id": "sa_45b8fb47bd027c8e763923a5",
"inchikey": "PQCXFUXRTRESBD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(B(O)O)cc1"
},
"smiles": "COC(=O)c1ccc(B(O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}