Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C
InChiKey
IXOZISDTNYCJJC-UHFFFAOYSA-N
Route Signature
e30e0f6d38e166084fd12e0fbd8ce114991478a5022c1000b151f7a008ccfb36
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_d58b1964961fec29da974805",
"signature": "e30e0f6d38e166084fd12e0fbd8ce114991478a5022c1000b151f7a008ccfb36",
"contentHash": "bdabf4062445f790a91ca68fa6dff1d0a43b7439356ed67f0ecc4e0556d905b5",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_bf35712e0b1ab1df6e02b9eb",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07523",
"moleculeId": "sa_416daf60fb247d81dd8bf399",
"smiles": "COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_416daf60fb247d81dd8bf399",
"inchikey": "IXOZISDTNYCJJC-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11756",
"routeId": "sa_d58b1964961fec29da974805",
"moleculeId": "sa_416daf60fb247d81dd8bf399",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_416daf60fb247d81dd8bf399",
"inchikey": "IXOZISDTNYCJJC-UHFFFAOYSA-N",
"smiles": "COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C"
},
"smiles": "COCc1cc(-c2nc(-c3ccc(OCC(=O)OC(C)(C)C)c(F)c3)no2)ccc1-c1ccccc1C",
"reactionStepId": "sa_d1a3562e8cfa860f6e4f6fce",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100240658A1;1137;944418\",\"rsmi\":\"O=[C:16](O)[c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:37]1.[NH2:17][C:18]([c:19]1[cH:20][c:21]([F:22])[c:23]([O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)=[N:35][OH:36]>>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]3)[n:35][o:36]2)[cH:37]1\"},\"mapped_reaction_smiles\":\"O=[C:16](O)[c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:37]1.[NH2:17][C:18]([c:19]1[cH:20][c:21]([F:22])[c:23]([O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)=[N:35][OH:36]>>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]([F:22])[c:23]([O:24][CH2:25][C:26](=[O:27])[O:28][C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]3)[n:35][o:36]2)[cH:37]1\"}",
"reactionStep": {
"id": "sa_d1a3562e8cfa860f6e4f6fce",
"reactionHash": "fb34598f6c73575a1d2fd0b6df2e166ddbd9a1ebe94f42e08ad45ab267c8f29c"
},
"children": [
{
"id": "11757",
"routeId": "sa_d58b1964961fec29da974805",
"moleculeId": "sa_1a9cbf99adf2b851e517c81b",
"parentId": "11756",
"isLeaf": false,
"molecule": {
"id": "sa_1a9cbf99adf2b851e517c81b",
"inchikey": "NTYCHZFHNLSKJR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COc1ccc(C(N)=NO)cc1F"
},
"smiles": "CC(C)(C)OC(=O)COc1ccc(C(N)=NO)cc1F",
"reactionStepId": "sa_909398894687ff42be260ebd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100240658A1;0591;944286\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11]([F:12])[cH:13][c:14]([C:15]#[N:16])[cH:19][cH:20]1.[NH2:17][OH:18]>CCO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11]([F:12])[cH:13][c:14]([C:15]([NH2:16])=[N:17][OH:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11]([F:12])[cH:13][c:14]([C:15]#[N:16])[cH:19][cH:20]1.[NH2:17][OH:18]>CCO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][c:10]1[c:11]([F:12])[cH:13][c:14]([C:15]([NH2:16])=[N:17][OH:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_909398894687ff42be260ebd",
"reactionHash": "52b44cd9c154e7dd281997d88d5621065f513274f68ac337cdf29b2b492318d3"
},
"children": [
{
"id": "11758",
"routeId": "sa_d58b1964961fec29da974805",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "11757",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11759",
"routeId": "sa_d58b1964961fec29da974805",
"moleculeId": "sa_dcda63effc20d8c86627d462",
"parentId": "11757",
"isLeaf": true,
"molecule": {
"id": "sa_dcda63effc20d8c86627d462",
"inchikey": "XVRSPLVJPRNEKG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)COc1ccc(C#N)cc1F"
},
"smiles": "CC(C)(C)OC(=O)COc1ccc(C#N)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11760",
"routeId": "sa_d58b1964961fec29da974805",
"moleculeId": "sa_ff94725bda5ead593d6954d5",
"parentId": "11756",
"isLeaf": false,
"molecule": {
"id": "sa_ff94725bda5ead593d6954d5",
"inchikey": "YMNGMGLZWKUGGJ-UHFFFAOYSA-N",
"smiles": "COCc1cc(C(=O)O)ccc1-c1ccccc1C"
},
"smiles": "COCc1cc(C(=O)O)ccc1-c1ccccc1C",
"reactionStepId": "sa_5aaf21034c23b5dbc4da75bf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100240658A1;0518;944249\",\"rsmi\":\"C[O:18][C:16]([c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:19]1)=[O:17]>CCO.O.[Na+].O>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"C[O:18][C:16]([c:15]1[cH:14][cH:13][c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[c:4]([CH2:3][O:2][CH3:1])[cH:19]1)=[O:17]>CCO.O.[Na+].O>[CH3:1][O:2][CH2:3][c:4]1[c:5](-[c:6]2[c:7]([CH3:8])[cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19]1\"}",
"reactionStep": {
"id": "sa_5aaf21034c23b5dbc4da75bf",
"reactionHash": "ca800d061d1e9c1a485d9b9252cc708123ff640a7579f32c9df448f7636478ee"
},
"children": [
{
"id": "11761",
"routeId": "sa_d58b1964961fec29da974805",
"moleculeId": "sa_37f5ffe1be1c93cba2379f8e",
"parentId": "11760",
"isLeaf": true,
"molecule": {
"id": "sa_37f5ffe1be1c93cba2379f8e",
"inchikey": "BMYCXIKWTMREBD-UHFFFAOYSA-N",
"smiles": "COCc1cc(C(=O)OC)ccc1-c1ccccc1C"
},
"smiles": "COCc1cc(C(=O)OC)ccc1-c1ccccc1C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}