Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1
InChiKey
LSCBHYHRBJSWGC-UHFFFAOYSA-N
Route Signature
82c8d80bb39a96000c9510d39d83a2b4a8a7e3e4d9b6f47cba949e8341704b34
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7beb842439af6949e831cfc2",
"signature": "82c8d80bb39a96000c9510d39d83a2b4a8a7e3e4d9b6f47cba949e8341704b34",
"contentHash": "22ab431a55c2dd97416e91b9a9e64abb2a3d5645f400689d9d07cbde8750e662",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a54647c64b23143bb4dcdec0",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07823",
"moleculeId": "sa_fe69775edde44f4912226fb7",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fe69775edde44f4912226fb7",
"inchikey": "LSCBHYHRBJSWGC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8447",
"routeId": "sa_7beb842439af6949e831cfc2",
"moleculeId": "sa_fe69775edde44f4912226fb7",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fe69775edde44f4912226fb7",
"inchikey": "LSCBHYHRBJSWGC-UHFFFAOYSA-N",
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1"
},
"smiles": "Clc1ccc(COc2cccc(CNCC3CC3)c2)cc1",
"reactionStepId": "sa_2df17bd34917698fbd40eeec",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05550292;;342733\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][cH:10][cH:9][c:8]([O:7][CH2:6][c:5]2[cH:4][cH:3][c:2]([Cl:1])[cH:21][cH:20]2)[cH:19]1.[NH2:14][CH2:15][CH:16]1[CH2:17][CH2:18]1>CO.ClC(Cl)Cl.B.[Na+]>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][cH:11][c:12]([CH2:13][NH:14][CH2:15][CH:16]3[CH2:17][CH2:18]3)[cH:19]2)[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"O=[CH:13][c:12]1[cH:11][cH:10][cH:9][c:8]([O:7][CH2:6][c:5]2[cH:4][cH:3][c:2]([Cl:1])[cH:21][cH:20]2)[cH:19]1.[NH2:14][CH2:15][CH:16]1[CH2:17][CH2:18]1>CO.ClC(Cl)Cl.B.[Na+]>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][cH:11][c:12]([CH2:13][NH:14][CH2:15][CH:16]3[CH2:17][CH2:18]3)[cH:19]2)[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_2df17bd34917698fbd40eeec",
"reactionHash": "f87aa196421eb93a375f9dee7a6c947390a5388a85a8426c06b49d5e8b28d118"
},
"children": [
{
"id": "8448",
"routeId": "sa_7beb842439af6949e831cfc2",
"moleculeId": "sa_fa473ca217f31e521f2bdab2",
"parentId": "8447",
"isLeaf": true,
"molecule": {
"id": "sa_fa473ca217f31e521f2bdab2",
"inchikey": "IGSKHXTUVXSOMB-UHFFFAOYSA-N",
"smiles": "NCC1CC1"
},
"smiles": "NCC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8449",
"routeId": "sa_7beb842439af6949e831cfc2",
"moleculeId": "sa_e1fd6ce2bbb101cb62b2da83",
"parentId": "8447",
"isLeaf": false,
"molecule": {
"id": "sa_e1fd6ce2bbb101cb62b2da83",
"inchikey": "SBIKVRRNAVDMQC-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(OCc2ccc(Cl)cc2)c1"
},
"smiles": "O=Cc1cccc(OCc2ccc(Cl)cc2)c1",
"reactionStepId": "sa_38ee30853035b00c8f8544a7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05550292;;342731\",\"rsmi\":\"Cl[CH2:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:6])[cH:15][cH:16][cH:17]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[O:1]=[CH:2][c:3]1[cH:4][c:5]([OH:6])[cH:15][cH:16][cH:17]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][c:5]([O:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[cH:15][cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_38ee30853035b00c8f8544a7",
"reactionHash": "c638f89ad0bef90e489ea41e48ccd91f324bfa7e0b684729df8c755fa8d0e681"
},
"children": [
{
"id": "8450",
"routeId": "sa_7beb842439af6949e831cfc2",
"moleculeId": "sa_e420fa736cfee3d541a396ab",
"parentId": "8449",
"isLeaf": true,
"molecule": {
"id": "sa_e420fa736cfee3d541a396ab",
"inchikey": "IAVREABSGIHHMO-UHFFFAOYSA-N",
"smiles": "O=Cc1cccc(O)c1"
},
"smiles": "O=Cc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8451",
"routeId": "sa_7beb842439af6949e831cfc2",
"moleculeId": "sa_e7cb6500600965b357fcdf9a",
"parentId": "8449",
"isLeaf": true,
"molecule": {
"id": "sa_e7cb6500600965b357fcdf9a",
"inchikey": "JQZAEUFPPSRDOP-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Cl)cc1"
},
"smiles": "ClCc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}