Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1CCCN(CC2CCCCC2)C1=O
InChiKey
DOICPMGGGGKBQT-UHFFFAOYSA-N
Route Signature
1d6e99a277270d7a68241a6a3bf113d2d1b2d5b354bdfd60c2279c3948e8d021
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0bceb832c184fbb3bac0d6d5",
"signature": "1d6e99a277270d7a68241a6a3bf113d2d1b2d5b354bdfd60c2279c3948e8d021",
"contentHash": "7ab6d6505a5750b6826ebdb08b717060fb6a62a474f78ff82918830d5fc8c1e1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_c7b25af44a5bae345466ec8e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08286",
"moleculeId": "sa_a03daf1ecff11116ba4bfe89",
"smiles": "CCOC(=O)C1CCCN(CC2CCCCC2)C1=O",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a03daf1ecff11116ba4bfe89",
"inchikey": "DOICPMGGGGKBQT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(CC2CCCCC2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16400",
"routeId": "sa_0bceb832c184fbb3bac0d6d5",
"moleculeId": "sa_a03daf1ecff11116ba4bfe89",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a03daf1ecff11116ba4bfe89",
"inchikey": "DOICPMGGGGKBQT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(CC2CCCCC2)C1=O"
},
"smiles": "CCOC(=O)C1CCCN(CC2CCCCC2)C1=O",
"reactionStepId": "sa_021826ac1613f952fcaef907",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150031670A1;0324;1645137\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH2:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[C:18]1=[O:19]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[C:18]1=[O:19]\"},\"mapped_reaction_smiles\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH2:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[C:18]1=[O:19]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[C:18]1=[O:19]\"}",
"reactionStep": {
"id": "sa_021826ac1613f952fcaef907",
"reactionHash": "e124476126269cabeee78a5c11f1fc791cfdc3b09fe28de1b0a3945355e42d68"
},
"children": [
{
"id": "16401",
"routeId": "sa_0bceb832c184fbb3bac0d6d5",
"moleculeId": "sa_6d2fbf078000e89b900c32b8",
"parentId": "16400",
"isLeaf": false,
"molecule": {
"id": "sa_6d2fbf078000e89b900c32b8",
"inchikey": "PJGGZNHVMRLABH-UHFFFAOYSA-N",
"smiles": "O=C1CCCCN1CC1CCCCC1"
},
"smiles": "O=C1CCCCN1CC1CCCCC1",
"reactionStepId": "sa_6970b471a7c890472d8b14b6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150031670A1;0316;1645136\",\"rsmi\":\"Br[CH2:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1.[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][NH:7]1>CN(C)C=O.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1.[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][NH:7]1>CN(C)C=O.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1\"}",
"reactionStep": {
"id": "sa_6970b471a7c890472d8b14b6",
"reactionHash": "b99b7abd0a4c1ca2b998c1e1473d97f1e9101eb0f9b887e768f57b6a917de863"
},
"children": [
{
"id": "16402",
"routeId": "sa_0bceb832c184fbb3bac0d6d5",
"moleculeId": "sa_670636e04c850e1fb5951b0a",
"parentId": "16401",
"isLeaf": true,
"molecule": {
"id": "sa_670636e04c850e1fb5951b0a",
"inchikey": "UUWSLBWDFJMSFP-UHFFFAOYSA-N",
"smiles": "BrCC1CCCCC1"
},
"smiles": "BrCC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16403",
"routeId": "sa_0bceb832c184fbb3bac0d6d5",
"moleculeId": "sa_f5ac655b4cae5cf72be34639",
"parentId": "16401",
"isLeaf": true,
"molecule": {
"id": "sa_f5ac655b4cae5cf72be34639",
"inchikey": "XUWHAWMETYGRKB-UHFFFAOYSA-N",
"smiles": "O=C1CCCCN1"
},
"smiles": "O=C1CCCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16404",
"routeId": "sa_0bceb832c184fbb3bac0d6d5",
"moleculeId": "sa_05207b07b0a235a53d2fe1a1",
"parentId": "16400",
"isLeaf": true,
"molecule": {
"id": "sa_05207b07b0a235a53d2fe1a1",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"smiles": "CCOC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}