Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)C1CC(=O)C1
InChiKey
DUGBXGJNDWCDTG-UHFFFAOYSA-N
Route Signature
6d4ae97b4969efd2abf9a57e0e89136cbe57569ca51742dd3c715cb3b0445e90
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1bb4acf37ebbf34eed8266e1",
"signature": "6d4ae97b4969efd2abf9a57e0e89136cbe57569ca51742dd3c715cb3b0445e90",
"contentHash": "5be1ea61dd41e9026bd5c693700e0f15e4006fa865e0a35993c1bef96fac1b75",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_b65d672e81ec5b6296f87547",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09332",
"moleculeId": "sa_cd23a13ad747dda1bb6d759b",
"smiles": "CC(C)(C)C1CC(=O)C1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_cd23a13ad747dda1bb6d759b",
"inchikey": "DUGBXGJNDWCDTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CC(=O)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16574",
"routeId": "sa_1bb4acf37ebbf34eed8266e1",
"moleculeId": "sa_cd23a13ad747dda1bb6d759b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_cd23a13ad747dda1bb6d759b",
"inchikey": "DUGBXGJNDWCDTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CC(=O)C1"
},
"smiles": "CC(C)(C)C1CC(=O)C1",
"reactionStepId": "sa_5d219321e37231712e8bde73",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070225267A1;0601;500554\",\"rsmi\":\"Cl[C:9]1(Cl)[CH:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][C:7]1=[O:8]>[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][C:7](=[O:8])[CH2:9]1\"},\"mapped_reaction_smiles\":\"Cl[C:9]1(Cl)[CH:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][C:7]1=[O:8]>[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][C:7](=[O:8])[CH2:9]1\"}",
"reactionStep": {
"id": "sa_5d219321e37231712e8bde73",
"reactionHash": "90a593ea72e7c2e41a93d92b5920734068c52fe33e91be102321d347c9b4814d"
},
"children": [
{
"id": "16575",
"routeId": "sa_1bb4acf37ebbf34eed8266e1",
"moleculeId": "sa_ba26eb56a9cb35e2779f783a",
"parentId": "16574",
"isLeaf": false,
"molecule": {
"id": "sa_ba26eb56a9cb35e2779f783a",
"inchikey": "KOOCUNYPYGKXLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CC(=O)C1(Cl)Cl"
},
"smiles": "CC(C)(C)C1CC(=O)C1(Cl)Cl",
"reactionStepId": "sa_a1350ed162e98eb994f31213",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070225267A1;0599;500553\",\"rsmi\":\"Cl[C:7](=[O:8])[C:9](Cl)([Cl:10])[Cl:11].[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]=[CH2:6]>CCOCC.COCCOC.[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][C:7](=[O:8])[C:9]1([Cl:10])[Cl:11]\"},\"mapped_reaction_smiles\":\"Cl[C:7](=[O:8])[C:9](Cl)([Cl:10])[Cl:11].[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]=[CH2:6]>CCOCC.COCCOC.[Zn]>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][C:7](=[O:8])[C:9]1([Cl:10])[Cl:11]\"}",
"reactionStep": {
"id": "sa_a1350ed162e98eb994f31213",
"reactionHash": "2e83b28af6bb5af60d067489707123361f2b1c4df8901c8ea2566ef280c78d23"
},
"children": [
{
"id": "16576",
"routeId": "sa_1bb4acf37ebbf34eed8266e1",
"moleculeId": "sa_9ac8bede9e7713ba58a821fe",
"parentId": "16575",
"isLeaf": true,
"molecule": {
"id": "sa_9ac8bede9e7713ba58a821fe",
"inchikey": "PKXHXOTZMFCXSH-UHFFFAOYSA-N",
"smiles": "C=CC(C)(C)C"
},
"smiles": "C=CC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16577",
"routeId": "sa_1bb4acf37ebbf34eed8266e1",
"moleculeId": "sa_873910628df3b665bfa201b0",
"parentId": "16575",
"isLeaf": true,
"molecule": {
"id": "sa_873910628df3b665bfa201b0",
"inchikey": "PVFOMCVHYWHZJE-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(Cl)(Cl)Cl"
},
"smiles": "O=C(Cl)C(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}