Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C
InChiKey
MJZPKYKIGVAHCF-UHFFFAOYSA-N
Route Signature
9a1182e0f949a2f5c14c9936d4d912a3803befd6deb60b405b9addfee3a202a0
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_78cb6d4a1a1b57a097bafb02",
"signature": "9a1182e0f949a2f5c14c9936d4d912a3803befd6deb60b405b9addfee3a202a0",
"contentHash": "a03c2df88d6515dd45317deb04957e46ce6c3db499cdef09170b2af2a8fdffb8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_c73f4211d440310a08bf319f",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07719",
"moleculeId": "sa_c254b4a8197c18935efd264c",
"smiles": "C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c254b4a8197c18935efd264c",
"inchikey": "MJZPKYKIGVAHCF-UHFFFAOYSA-N",
"smiles": "C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16253",
"routeId": "sa_78cb6d4a1a1b57a097bafb02",
"moleculeId": "sa_c254b4a8197c18935efd264c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c254b4a8197c18935efd264c",
"inchikey": "MJZPKYKIGVAHCF-UHFFFAOYSA-N",
"smiles": "C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C"
},
"smiles": "C=C(CCc1ccc(Cl)cc1)C(C)(C)C(C)C",
"reactionStepId": "sa_443a35e67a956bbe4edd4200",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04960453;;219058\",\"rsmi\":\"O=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[CH3:17].c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>Cc1ccccc1.Br>[CH2:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"O=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[CH3:17].c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>Cc1ccccc1.Br>[CH2:1]=[C:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[CH3:17]\"}",
"reactionStep": {
"id": "sa_443a35e67a956bbe4edd4200",
"reactionHash": "38d121a7546b29ab21f08b2ed6ee0eba85331148653b96c33196db2a05a4b8a3"
},
"children": [
{
"id": "16254",
"routeId": "sa_78cb6d4a1a1b57a097bafb02",
"moleculeId": "sa_5f0102bf553884ef57d1ca5c",
"parentId": "16253",
"isLeaf": true,
"molecule": {
"id": "sa_5f0102bf553884ef57d1ca5c",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16255",
"routeId": "sa_78cb6d4a1a1b57a097bafb02",
"moleculeId": "sa_856ad6276e3ce523591e2274",
"parentId": "16253",
"isLeaf": false,
"molecule": {
"id": "sa_856ad6276e3ce523591e2274",
"inchikey": "VDUWWSOWCVXUGP-UHFFFAOYSA-N",
"smiles": "CC(C)C(C)(C)C(=O)CCc1ccc(Cl)cc1"
},
"smiles": "CC(C)C(C)(C)C(=O)CCc1ccc(Cl)cc1",
"reactionStepId": "sa_3e21481b4373e7d72ba13cd4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04960453;;219059\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1>Cc1ccccc1.[Ni]>[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1>Cc1ccccc1.[Ni]>[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH2:9][CH2:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_3e21481b4373e7d72ba13cd4",
"reactionHash": "228d099e20c4238f8c7634ba75ca66af053cd2fd7c2d8c11731e60f8642d4c00"
},
"children": [
{
"id": "16256",
"routeId": "sa_78cb6d4a1a1b57a097bafb02",
"moleculeId": "sa_500178c7eed2d0789ff33f18",
"parentId": "16255",
"isLeaf": false,
"molecule": {
"id": "sa_500178c7eed2d0789ff33f18",
"inchikey": "AFAMVOHFBFYJCT-UHFFFAOYSA-N",
"smiles": "CC(C)C(C)(C)C(=O)C=Cc1ccc(Cl)cc1"
},
"smiles": "CC(C)C(C)(C)C(=O)C=Cc1ccc(Cl)cc1",
"reactionStepId": "sa_8bb62aec7768b00d979eda44",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04960453;;219060\",\"rsmi\":\"O=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH3:9]>CCO.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"O=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH3:9]>CCO.O.[Na+].O>[CH3:1][CH:2]([CH3:3])[C:4]([CH3:5])([CH3:6])[C:7](=[O:8])[CH:9]=[CH:10][c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_8bb62aec7768b00d979eda44",
"reactionHash": "cfdeb9cfc6cad2a0f13c3f231941f4e3dc5ac9cda011b7d50ff5feb42fdce87f"
},
"children": [
{
"id": "16257",
"routeId": "sa_78cb6d4a1a1b57a097bafb02",
"moleculeId": "sa_95255078a9b1044823d7ec55",
"parentId": "16256",
"isLeaf": true,
"molecule": {
"id": "sa_95255078a9b1044823d7ec55",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"smiles": "O=Cc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16258",
"routeId": "sa_78cb6d4a1a1b57a097bafb02",
"moleculeId": "sa_e5cb775636d0922bb6502902",
"parentId": "16256",
"isLeaf": true,
"molecule": {
"id": "sa_e5cb775636d0922bb6502902",
"inchikey": "MQJUHFWPBZLKFV-UHFFFAOYSA-N",
"smiles": "CC(=O)C(C)(C)C(C)C"
},
"smiles": "CC(=O)C(C)(C)C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}