Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChiKey
PWMRGTXMBSQPAT-JZYAIQKZSA-N
Route Signature
522abaf3a82e62648237d33a1a350e9d5be2e3a2369b0c86c0fec19f7c143688
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b056d9a5f0eb3cf53ee24baa",
"signature": "522abaf3a82e62648237d33a1a350e9d5be2e3a2369b0c86c0fec19f7c143688",
"contentHash": "b5e138d5ed37702979405671ed93b2e90b668977999749c6ea85fe395a2e9f4f",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_1844fb1020569a0f9dbfda87",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-056/190",
"moleculeId": "sa_0c35cf7822493d7132940f2c",
"smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_0c35cf7822493d7132940f2c",
"inchikey": "PWMRGTXMBSQPAT-JZYAIQKZSA-N",
"smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18759",
"routeId": "sa_b056d9a5f0eb3cf53ee24baa",
"moleculeId": "sa_0c35cf7822493d7132940f2c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0c35cf7822493d7132940f2c",
"inchikey": "PWMRGTXMBSQPAT-JZYAIQKZSA-N",
"smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
},
"smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"reactionStepId": "sa_e19599f0fb7a2440ffbae701",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_e19599f0fb7a2440ffbae701",
"reactionHash": "0b177533acb92bde73c63f2271620b1328769a538508d7ef2b57155ea9163c37"
},
"children": [
{
"id": "18760",
"routeId": "sa_b056d9a5f0eb3cf53ee24baa",
"moleculeId": "sa_cb2682401291b41b3979b4f9",
"parentId": "18759",
"isLeaf": false,
"molecule": {
"id": "sa_cb2682401291b41b3979b4f9",
"inchikey": "DHJYGLBWNIJUBU-ZXGKGEBGSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@@H](Sc2cc(C(C)(C)C)ccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"smiles": "CC(=O)OC[C@H]1O[C@@H](Sc2cc(C(C)(C)C)ccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O",
"reactionStepId": "sa_6b549e9e8a0885a2c0c3a1c9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6b549e9e8a0885a2c0c3a1c9",
"reactionHash": "f9a5143de045a29860c7b65c4eee8ccbeb32f0335fe346369ff58c4537640402"
},
"children": [
{
"id": "18761",
"routeId": "sa_b056d9a5f0eb3cf53ee24baa",
"moleculeId": "sa_a8df742b04bf6918f50cf8eb",
"parentId": "18760",
"isLeaf": true,
"molecule": {
"id": "sa_a8df742b04bf6918f50cf8eb",
"inchikey": "LPTITAGPBXDDGR-IBEHDNSVSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[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(C)=O)[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": "18762",
"routeId": "sa_b056d9a5f0eb3cf53ee24baa",
"moleculeId": "sa_00556034c5d0d960ed013f51",
"parentId": "18760",
"isLeaf": true,
"molecule": {
"id": "sa_00556034c5d0d960ed013f51",
"inchikey": "ZSBNXOIAJFVXMP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(C)(C)C)cc1S"
},
"smiles": "Cc1ccc(C(C)(C)C)cc1S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}