Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21
InChiKey
DUQQIPGTIPBTAV-UHFFFAOYSA-N
Route Signature
941261b815f52aab78f87b7107d4fbb406847d3eac57689eb581ce0dee783daf
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a4e5ed5b2f17516422f3f551",
"signature": "941261b815f52aab78f87b7107d4fbb406847d3eac57689eb581ce0dee783daf",
"contentHash": "3ea8c73b23cfac20032b38c465638a4166ec6775311d93272d2de6511f046c86",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_3818b1cab44e386d5ffaf9cf",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05947",
"moleculeId": "sa_ff395159e8c21b2173ebfedd",
"smiles": "CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ff395159e8c21b2173ebfedd",
"inchikey": "DUQQIPGTIPBTAV-UHFFFAOYSA-N",
"smiles": "CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7858",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_ff395159e8c21b2173ebfedd",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ff395159e8c21b2173ebfedd",
"inchikey": "DUQQIPGTIPBTAV-UHFFFAOYSA-N",
"smiles": "CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21"
},
"smiles": "CCCCC(OC)=C1C(=O)N(C(C)=O)c2ccc(C(C)=O)cc21",
"reactionStepId": "sa_ddf317fc6dcde082cb9feaa9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050234120A1;0165;292265\",\"rsmi\":\"CO[C:5](OC)([CH2:4][CH2:3][CH2:2][CH3:1])[O:6][CH3:7].[CH2:8]1[C:9](=[O:10])[N:11]([C:12]([CH3:13])=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22][c:23]21>>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]([O:6][CH3:7])=[C:8]1[C:9](=[O:10])[N:11]([C:12]([CH3:13])=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22][c:23]21\"},\"mapped_reaction_smiles\":\"CO[C:5](OC)([CH2:4][CH2:3][CH2:2][CH3:1])[O:6][CH3:7].[CH2:8]1[C:9](=[O:10])[N:11]([C:12]([CH3:13])=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22][c:23]21>>[CH3:1][CH2:2][CH2:3][CH2:4][C:5]([O:6][CH3:7])=[C:8]1[C:9](=[O:10])[N:11]([C:12]([CH3:13])=[O:14])[c:15]2[cH:16][cH:17][c:18]([C:19]([CH3:20])=[O:21])[cH:22][c:23]21\"}",
"reactionStep": {
"id": "sa_ddf317fc6dcde082cb9feaa9",
"reactionHash": "b5912501a21e83b11312e4f83a29ed360937f2b0899035f63d561736d4243958"
},
"children": [
{
"id": "7859",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_d0c49aca03455d63ce95c051",
"parentId": "7858",
"isLeaf": false,
"molecule": {
"id": "sa_d0c49aca03455d63ce95c051",
"inchikey": "OGDZTLONCPVKCE-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)CC(=O)N2C(C)=O"
},
"smiles": "CC(=O)c1ccc2c(c1)CC(=O)N2C(C)=O",
"reactionStepId": "sa_890ce2c1cf1e9c6856226596",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050234120A1;0137;292256\",\"rsmi\":\"CC(=O)O[C:14]([CH3:15])=[O:16].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[NH:13]2>>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[N:13]2[C:14]([CH3:15])=[O:16]\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:14]([CH3:15])=[O:16].[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[NH:13]2>>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][C:11](=[O:12])[N:13]2[C:14]([CH3:15])=[O:16]\"}",
"reactionStep": {
"id": "sa_890ce2c1cf1e9c6856226596",
"reactionHash": "575daf257925d7615831acd0fc4eaa061ff0f61bcb251a0c7b9055f5e3f21203"
},
"children": [
{
"id": "7860",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_270492e088f4c0824a290c40",
"parentId": "7859",
"isLeaf": false,
"molecule": {
"id": "sa_270492e088f4c0824a290c40",
"inchikey": "HRMQSJQDTTZJPC-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)CC(O)=N2"
},
"smiles": "CC(=O)c1ccc2c(c1)CC(=O)N2",
"reactionStepId": "sa_d2b824ae9658d86fec37d5b0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050234120A1;0120;292251\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][cH:6][c:7]2[c:12]([cH:13]1)[CH2:11][C:9](=[O:10])[NH:8]2>ClCCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:12]([cH:13]1)[CH2:11][C:9](=[O:10])[NH:8]2\"},\"mapped_reaction_smiles\":\"Cl[C:2]([CH3:1])=[O:3].[cH:4]1[cH:5][cH:6][c:7]2[c:12]([cH:13]1)[CH2:11][C:9](=[O:10])[NH:8]2>ClCCCl.O.[Al+3].Cl.Cl.Cl>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:12]([cH:13]1)[CH2:11][C:9](=[O:10])[NH:8]2\"}",
"reactionStep": {
"id": "sa_d2b824ae9658d86fec37d5b0",
"reactionHash": "853fcf7e4b91484bf569d6208ee186db6839c06dcf946c8f1a98f0fdcae4c3d5"
},
"children": [
{
"id": "7861",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_4a6865a174b5e4e0a4cbb8b8",
"parentId": "7860",
"isLeaf": true,
"molecule": {
"id": "sa_4a6865a174b5e4e0a4cbb8b8",
"inchikey": "JYGFTBXVXVMTGB-UHFFFAOYSA-N",
"smiles": "OC1=Nc2ccccc2C1"
},
"smiles": "O=C1Cc2ccccc2N1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7862",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "7860",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7863",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "7859",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "7864",
"routeId": "sa_a4e5ed5b2f17516422f3f551",
"moleculeId": "sa_57cab174eda0333c3c976ab0",
"parentId": "7858",
"isLeaf": true,
"molecule": {
"id": "sa_57cab174eda0333c3c976ab0",
"inchikey": "XUXVVQKJULMMKX-UHFFFAOYSA-N",
"smiles": "CCCCC(OC)(OC)OC"
},
"smiles": "CCCCC(OC)(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}