Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC
InChiKey
GYTGFPJNMSSWMR-UHFFFAOYSA-N
Route Signature
1bd13d54108a67c2c68f2f904ef7575c758efadd8267ad1303f32221eb8d34d7
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_03006e3438d16b661c9014e8",
"signature": "1bd13d54108a67c2c68f2f904ef7575c758efadd8267ad1303f32221eb8d34d7",
"contentHash": "f6b26e2a01365708e31dab4e9ac16e6e1b2e5dde21f252b359ab28d84032fc5c",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_2f00b8462137a351d51f84f1",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05836",
"moleculeId": "sa_c62eecd6d10ef1131af6a476",
"smiles": "COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c62eecd6d10ef1131af6a476",
"inchikey": "GYTGFPJNMSSWMR-UHFFFAOYSA-N",
"smiles": "COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15782",
"routeId": "sa_03006e3438d16b661c9014e8",
"moleculeId": "sa_c62eecd6d10ef1131af6a476",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c62eecd6d10ef1131af6a476",
"inchikey": "GYTGFPJNMSSWMR-UHFFFAOYSA-N",
"smiles": "COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC"
},
"smiles": "COC(C)(CC(=O)Nc1cccc(OCc2ccccc2)c1)OC",
"reactionStepId": "sa_743c92ef3d94110117f9927f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04036633;;27766\",\"rsmi\":\"O=[C:3]([CH3:4])[CH2:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1.OC(O)[O:2][CH3:1].[OH:23][CH3:24]>c1ccc2ncccc2c1>[CH3:1][O:2][C:3]([CH3:4])([CH2:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[O:23][CH3:24]\"},\"mapped_reaction_smiles\":\"O=[C:3]([CH3:4])[CH2:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1.OC(O)[O:2][CH3:1].[OH:23][CH3:24]>c1ccc2ncccc2c1>[CH3:1][O:2][C:3]([CH3:4])([CH2:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[O:23][CH3:24]\"}",
"reactionStep": {
"id": "sa_743c92ef3d94110117f9927f",
"reactionHash": "55a305e691ce53d03ca44eb4573a93af292fb89c4eaf32d502fcdae3de2bbacf"
},
"children": [
{
"id": "15783",
"routeId": "sa_03006e3438d16b661c9014e8",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "15782",
"isLeaf": true,
"molecule": {
"id": "sa_061a3efbe4d30c2cc87d48e7",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15784",
"routeId": "sa_03006e3438d16b661c9014e8",
"moleculeId": "sa_a11880d362176f09eec4a126",
"parentId": "15782",
"isLeaf": false,
"molecule": {
"id": "sa_a11880d362176f09eec4a126",
"inchikey": "WATUGKQZYSMHHB-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(=O)Nc1cccc(OCc2ccccc2)c1"
},
"smiles": "CC(=O)CC(=O)Nc1cccc(OCc2ccccc2)c1",
"reactionStepId": "sa_142e6657f37d910fdc44d9d2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04036633;;27760\",\"rsmi\":\"[CH2:1]=[C:2]1[O:3][C:5](=[O:6])[CH2:4]1.[NH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1>>[CH3:1][C:2](=[O:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"[CH2:1]=[C:2]1[O:3][C:5](=[O:6])[CH2:4]1.[NH2:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1>>[CH3:1][C:2](=[O:3])[CH2:4][C:5](=[O:6])[NH:7][c:8]1[cH:9][c:10]([O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:19][cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_142e6657f37d910fdc44d9d2",
"reactionHash": "59f80a69b1dff0c61951d212473c215862ef9ecdc77badb2fd56b784f6fe0135"
},
"children": [
{
"id": "15785",
"routeId": "sa_03006e3438d16b661c9014e8",
"moleculeId": "sa_0e2a685592209e40dfa68c2b",
"parentId": "15784",
"isLeaf": true,
"molecule": {
"id": "sa_0e2a685592209e40dfa68c2b",
"inchikey": "IGPFOKFDBICQMC-UHFFFAOYSA-N",
"smiles": "Nc1cccc(OCc2ccccc2)c1"
},
"smiles": "Nc1cccc(OCc2ccccc2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15786",
"routeId": "sa_03006e3438d16b661c9014e8",
"moleculeId": "sa_afe289ed464d26de86596a02",
"parentId": "15784",
"isLeaf": true,
"molecule": {
"id": "sa_afe289ed464d26de86596a02",
"inchikey": "WASQWSOJHCZDFK-UHFFFAOYSA-N",
"smiles": "C=C1CC(=O)O1"
},
"smiles": "C=C1CC(=O)O1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15787",
"routeId": "sa_03006e3438d16b661c9014e8",
"moleculeId": "sa_ba42c41db12e3bb70a148aca",
"parentId": "15782",
"isLeaf": true,
"molecule": {
"id": "sa_ba42c41db12e3bb70a148aca",
"inchikey": "YENFRIPPRDTIBH-UHFFFAOYSA-N",
"smiles": "COC(O)O"
},
"smiles": "COC(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}