Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1
InChiKey
AEJMDWXQBNHWJE-UHFFFAOYSA-N
Route Signature
b8bccc675b53bd11fe0bb4b90fb37c279ae7ac3803845b7c052111cf2f04d1c3
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c249d300ea08dd6505e74ee2",
"signature": "b8bccc675b53bd11fe0bb4b90fb37c279ae7ac3803845b7c052111cf2f04d1c3",
"contentHash": "5dfee6af422b37e31fb2a2e6ec95ebb816af5b0e6309776c4a2d42e41a5e0bfa",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c9ed0e641066a27177686d30",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04436",
"moleculeId": "sa_1e729e5608db99af94a45f70",
"smiles": "CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1e729e5608db99af94a45f70",
"inchikey": "AEJMDWXQBNHWJE-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15481",
"routeId": "sa_c249d300ea08dd6505e74ee2",
"moleculeId": "sa_1e729e5608db99af94a45f70",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1e729e5608db99af94a45f70",
"inchikey": "AEJMDWXQBNHWJE-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1"
},
"smiles": "CCCCCCCCCCCCN(CC)CCOc1ccc(CCC(OC)(OC)C(F)(F)F)cc1",
"reactionStepId": "sa_a557e63a834f0e11a48a871c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06350892B1;;544708\",\"rsmi\":\"O[c:19]1[cH:20][cH:21][c:22]([CH2:23][CH2:24][C:25]([O:26][CH3:27])([O:28][CH3:29])[C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][OH:18]>CCCCCCCCCCCCN(C)CCOc1ccc(CCC(=O)OC)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][CH2:24][C:25]([O:26][CH3:27])([O:28][CH3:29])[C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"},\"mapped_reaction_smiles\":\"O[c:19]1[cH:20][cH:21][c:22]([CH2:23][CH2:24][C:25]([O:26][CH3:27])([O:28][CH3:29])[C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][OH:18]>CCCCCCCCCCCCN(C)CCOc1ccc(CCC(=O)OC)cc1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][O:18][c:19]1[cH:20][cH:21][c:22]([CH2:23][CH2:24][C:25]([O:26][CH3:27])([O:28][CH3:29])[C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]1\"}",
"reactionStep": {
"id": "sa_a557e63a834f0e11a48a871c",
"reactionHash": "62d48e3c3be11115766d2991c3e6d2c21e7666e1e84ed6e22b4d0c169b60425a"
},
"children": [
{
"id": "15482",
"routeId": "sa_c249d300ea08dd6505e74ee2",
"moleculeId": "sa_af5adaf4cd3d782fa0ff2bf9",
"parentId": "15481",
"isLeaf": true,
"molecule": {
"id": "sa_af5adaf4cd3d782fa0ff2bf9",
"inchikey": "KRNJDBBYPBNTGJ-UHFFFAOYSA-N",
"smiles": "COC(CCc1ccc(O)cc1)(OC)C(F)(F)F"
},
"smiles": "COC(CCc1ccc(O)cc1)(OC)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15483",
"routeId": "sa_c249d300ea08dd6505e74ee2",
"moleculeId": "sa_73a318a41fa3254f4f03e270",
"parentId": "15481",
"isLeaf": false,
"molecule": {
"id": "sa_73a318a41fa3254f4f03e270",
"inchikey": "VEBFHKOISRIAST-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCN(CC)CCO"
},
"smiles": "CCCCCCCCCCCCN(CC)CCO",
"reactionStepId": "sa_30f4e34e837b2fee928ee796",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06350892B1;;544707\",\"rsmi\":\"I[CH2:14][CH3:15].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:16][CH2:17][OH:18]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][OH:18]\"},\"mapped_reaction_smiles\":\"I[CH2:14][CH3:15].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][CH2:16][CH2:17][OH:18]>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([CH2:14][CH3:15])[CH2:16][CH2:17][OH:18]\"}",
"reactionStep": {
"id": "sa_30f4e34e837b2fee928ee796",
"reactionHash": "1c62c31d156a0422088a500b793d33ac03167dd5d6f9dbbdd9c0993f4ffd5606"
},
"children": [
{
"id": "15484",
"routeId": "sa_c249d300ea08dd6505e74ee2",
"moleculeId": "sa_c31cfa2ef34ff35d167c603d",
"parentId": "15483",
"isLeaf": true,
"molecule": {
"id": "sa_c31cfa2ef34ff35d167c603d",
"inchikey": "HCYSJBICYOIBLS-UHFFFAOYSA-N",
"smiles": "CCCCCCCCCCCCNCCO"
},
"smiles": "CCCCCCCCCCCCNCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15485",
"routeId": "sa_c249d300ea08dd6505e74ee2",
"moleculeId": "sa_ba4021c610c673105b10b53d",
"parentId": "15483",
"isLeaf": true,
"molecule": {
"id": "sa_ba4021c610c673105b10b53d",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"smiles": "CCI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}