Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C(C#N)C1CCC2(CC1)OCCO2
InChiKey
UVBHJMKYLQOHTO-UHFFFAOYSA-N
Route Signature
642eabae77b44e16b4e4b555b2d1a8549bf5dd4c616fbbf90929d1dfc7ddf01e
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3e8a9d010478ffef5aa6cb3d",
"signature": "642eabae77b44e16b4e4b555b2d1a8549bf5dd4c616fbbf90929d1dfc7ddf01e",
"contentHash": "0c9e70d90c9c0a8f0f09e7aa393a46941b8aa3678fcdc6b9c35e7a847a66a060",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_354bb8657794515e8b143479",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04655",
"moleculeId": "sa_15eec92cd789927f78cd85e1",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_15eec92cd789927f78cd85e1",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "7425",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_15eec92cd789927f78cd85e1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_15eec92cd789927f78cd85e1",
"inchikey": "UVBHJMKYLQOHTO-UHFFFAOYSA-N",
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2"
},
"smiles": "CN(C)C(C#N)C1CCC2(CC1)OCCO2",
"reactionStepId": "sa_5e3970c28e9a37419726e6a4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286833A1;1015;794076\",\"rsmi\":\"O=[CH:4][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2.[CH:5]#[N:6].[CH3:1][NH:2][CH3:3]>CO.Cl.O.[K+]>[CH3:1][N:2]([CH3:3])[CH:4]([C:5]#[N:6])[CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"},\"mapped_reaction_smiles\":\"O=[CH:4][CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2.[CH:5]#[N:6].[CH3:1][NH:2][CH3:3]>CO.Cl.O.[K+]>[CH3:1][N:2]([CH3:3])[CH:4]([C:5]#[N:6])[CH:7]1[CH2:8][CH2:9][C:10]2([CH2:11][CH2:12]1)[O:13][CH2:14][CH2:15][O:16]2\"}",
"reactionStep": {
"id": "sa_5e3970c28e9a37419726e6a4",
"reactionHash": "a92d486c3e8b9d5606547f418c784bd5e67c2ee47ac0f4107c55c8e12c2664e2"
},
"children": [
{
"id": "7426",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_53409e3602e72b44100ed808",
"parentId": "7425",
"isLeaf": false,
"molecule": {
"id": "sa_53409e3602e72b44100ed808",
"inchikey": "HFBULKBCEFQYCJ-UHFFFAOYSA-N",
"smiles": "O=CC1CCC2(CC1)OCCO2"
},
"smiles": "O=CC1CCC2(CC1)OCCO2",
"reactionStepId": "sa_ada67e9348f6465746fe4835",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286833A1;1010;794075\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.[HH]>[O:1]=[CH:2][CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])[CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.[HH]>[O:1]=[CH:2][CH:3]1[CH2:4][CH2:5][C:6]2([CH2:7][CH2:8]1)[O:9][CH2:10][CH2:11][O:12]2\"}",
"reactionStep": {
"id": "sa_ada67e9348f6465746fe4835",
"reactionHash": "13ade2a7e5ce28a6f79730385fc934c4bc5c4dd33f97f68fdb02c014691c3df5"
},
"children": [
{
"id": "7427",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_c95a8e64ff00f2f2988154bc",
"parentId": "7426",
"isLeaf": false,
"molecule": {
"id": "sa_c95a8e64ff00f2f2988154bc",
"inchikey": "UXXWGBLTOSRBAY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC2(CC1)OCCO2"
},
"smiles": "CCOC(=O)C1CCC2(CC1)OCCO2",
"reactionStepId": "sa_09c06e54ab8351e6e8c2a615",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090286833A1;1005;794074\",\"rsmi\":\"O[CH2:13][CH2:14][OH:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:12])[CH2:10][CH2:11]1>CCOCC.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2\"},\"mapped_reaction_smiles\":\"O[CH2:13][CH2:14][OH:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9](=[O:12])[CH2:10][CH2:11]1>CCOCC.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[O:12][CH2:13][CH2:14][O:15]2\"}",
"reactionStep": {
"id": "sa_09c06e54ab8351e6e8c2a615",
"reactionHash": "efbb07f823d9de8efe54b1983229bf8b5b0ef44d52fe085fb3f53d713d4c93d2"
},
"children": [
{
"id": "7428",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "7427",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7429",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_f570bbe35c9787d7cf1cc093",
"parentId": "7427",
"isLeaf": true,
"molecule": {
"id": "sa_f570bbe35c9787d7cf1cc093",
"inchikey": "ZXYAWONOWHSQRU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCC(=O)CC1"
},
"smiles": "CCOC(=O)C1CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7430",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_5995aff3aeff665a1f3e984d",
"parentId": "7425",
"isLeaf": true,
"molecule": {
"id": "sa_5995aff3aeff665a1f3e984d",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"smiles": "C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7431",
"routeId": "sa_3e8a9d010478ffef5aa6cb3d",
"moleculeId": "sa_e2676e5c7c9d7a020ed1780e",
"parentId": "7425",
"isLeaf": true,
"molecule": {
"id": "sa_e2676e5c7c9d7a020ed1780e",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"smiles": "CNC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}