Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChiKey
OTJMKEWWEYCUIA-UHFFFAOYSA-N
Route Signature
5e5d054b409814245e58e9669969be6182e26235f24a1c0c7dba74ad36bde4ca
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8ddc3e8010852957db074d0c",
"signature": "5e5d054b409814245e58e9669969be6182e26235f24a1c0c7dba74ad36bde4ca",
"contentHash": "4f8dd1ed99c51832c2785b3ec2f3e03f567009760c6b5b3e4b3d2fd57f81fcf4",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_eded1f38e5987c3f5da5ab30",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05943",
"moleculeId": "sa_d2693e8635b296346b674d90",
"smiles": "CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d2693e8635b296346b674d90",
"inchikey": "OTJMKEWWEYCUIA-UHFFFAOYSA-N",
"smiles": "CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7853",
"routeId": "sa_8ddc3e8010852957db074d0c",
"moleculeId": "sa_d2693e8635b296346b674d90",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d2693e8635b296346b674d90",
"inchikey": "OTJMKEWWEYCUIA-UHFFFAOYSA-N",
"smiles": "CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1"
},
"smiles": "CCN(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1",
"reactionStepId": "sa_3e3933ac4380726062b7dc98",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05079248;;243345\",\"rsmi\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1)[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1)[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1)[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1)[CH2:15][CH2:16][c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_3e3933ac4380726062b7dc98",
"reactionHash": "1b2fc400ebfe78f555fce2ab588e7fdfa484f36674a6e86d11aafa409dad3b21"
},
"children": [
{
"id": "7854",
"routeId": "sa_8ddc3e8010852957db074d0c",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "7853",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7855",
"routeId": "sa_8ddc3e8010852957db074d0c",
"moleculeId": "sa_863309f8492bc09027dfd91b",
"parentId": "7853",
"isLeaf": false,
"molecule": {
"id": "sa_863309f8492bc09027dfd91b",
"inchikey": "SONHEJIGRVFZHK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CCNCCc2ccc([N+](=O)[O-])cc2)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(CCNCCc2ccc([N+](=O)[O-])cc2)cc1",
"reactionStepId": "sa_d61ae066c2a0a76d33f3a327",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05079248;;243344\",\"rsmi\":\"Br[CH2:9][CH2:8][c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:23][cH:22]1.[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][CH2:9][NH:10][CH2:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[CH2:9][CH2:8][c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:23][cH:22]1.[NH2:10][CH2:11][CH2:12][c:13]1[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1>CC#N.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][CH2:9][NH:10][CH2:11][CH2:12][c:13]2[cH:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_d61ae066c2a0a76d33f3a327",
"reactionHash": "2efda9ffaa68945fb7fdde1d6f33c25f07c4ed6d27e046c770d05a4c73810221"
},
"children": [
{
"id": "7856",
"routeId": "sa_8ddc3e8010852957db074d0c",
"moleculeId": "sa_e215f4a32d83ae6b03f80d33",
"parentId": "7855",
"isLeaf": true,
"molecule": {
"id": "sa_e215f4a32d83ae6b03f80d33",
"inchikey": "IOXOZOPLBFXYLM-UHFFFAOYSA-N",
"smiles": "NCCc1ccc([N+](=O)[O-])cc1"
},
"smiles": "NCCc1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7857",
"routeId": "sa_8ddc3e8010852957db074d0c",
"moleculeId": "sa_a0e8f94529c840fc920ab709",
"parentId": "7855",
"isLeaf": true,
"molecule": {
"id": "sa_a0e8f94529c840fc920ab709",
"inchikey": "NTURQZFFJDCTMZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(CCBr)cc1"
},
"smiles": "O=[N+]([O-])c1ccc(CCBr)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}