Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1
InChiKey
SYLZTBLKSBWRHA-UHFFFAOYSA-N
Route Signature
06a323bac21bfdd24bd91d65253d21d7b34634b6fc4bc42fae6ed86f0653c281
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_13fa5f669d32654821c323e4",
"signature": "06a323bac21bfdd24bd91d65253d21d7b34634b6fc4bc42fae6ed86f0653c281",
"contentHash": "182aec7d53779b6e85e7f1ccaf3a802d76dea2628c02b34e9e1a82a84bb8f8dd",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_da03c95b9586626bbce2bc1a",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-09729",
"moleculeId": "sa_b029bd3ba19f9d0915ccd47b",
"smiles": "COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_b029bd3ba19f9d0915ccd47b",
"inchikey": "SYLZTBLKSBWRHA-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12064",
"routeId": "sa_13fa5f669d32654821c323e4",
"moleculeId": "sa_b029bd3ba19f9d0915ccd47b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b029bd3ba19f9d0915ccd47b",
"inchikey": "SYLZTBLKSBWRHA-UHFFFAOYSA-N",
"smiles": "COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1"
},
"smiles": "COc1ccccc1-c1noc(-c2ccc(-c3cscc3C)c(C(F)(F)F)c2)n1",
"reactionStepId": "sa_bae803b146574b696969a9a4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08889668B2;0577;1539079\",\"rsmi\":\"O=[C:8](O)[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16](-[c:17]2[cH:18][s:19][cH:20][c:21]2[CH3:22])[cH:23][cH:24]1.[CH3:1][O:2][c:3]1[c:4]([C:5](=[N:6][OH:7])[NH2:25])[cH:26][cH:27][cH:28][cH:29]1>CCN(C(C)C)C(C)C.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[n:6][o:7][c:8](-[c:9]3[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16](-[c:17]4[cH:18][s:19][cH:20][c:21]4[CH3:22])[cH:23][cH:24]3)[n:25]2)[cH:26][cH:27][cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"O=[C:8](O)[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16](-[c:17]2[cH:18][s:19][cH:20][c:21]2[CH3:22])[cH:23][cH:24]1.[CH3:1][O:2][c:3]1[c:4]([C:5](=[N:6][OH:7])[NH2:25])[cH:26][cH:27][cH:28][cH:29]1>CCN(C(C)C)C(C)C.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4](-[c:5]2[n:6][o:7][c:8](-[c:9]3[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16](-[c:17]4[cH:18][s:19][cH:20][c:21]4[CH3:22])[cH:23][cH:24]3)[n:25]2)[cH:26][cH:27][cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_bae803b146574b696969a9a4",
"reactionHash": "7c9501d0fa1233c70392ef1505cf45cf0e4c27bf4f603b96b201cf7353b02779"
},
"children": [
{
"id": "12065",
"routeId": "sa_13fa5f669d32654821c323e4",
"moleculeId": "sa_7ef326d1e095bd9552244518",
"parentId": "12064",
"isLeaf": false,
"molecule": {
"id": "sa_7ef326d1e095bd9552244518",
"inchikey": "NFAJEYBUPFIZNQ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1/C(N)=N/O"
},
"smiles": "COc1ccccc1C(N)=NO",
"reactionStepId": "sa_af092ac49ac882d42164d910",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08889668B2;0243;1539005\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:9][cH:10][cH:11][cH:12]1.[NH2:7][OH:8]>CCO>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[N:7][OH:8])[cH:9][cH:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[cH:9][cH:10][cH:11][cH:12]1.[NH2:7][OH:8]>CCO>[CH3:1][O:2][c:3]1[c:4]([C:5]([NH2:6])=[N:7][OH:8])[cH:9][cH:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_af092ac49ac882d42164d910",
"reactionHash": "66cb7ffd28962e2cf7bca2ade395ba734a409c427dec4c0e3d757c4928e2f8b0"
},
"children": [
{
"id": "12066",
"routeId": "sa_13fa5f669d32654821c323e4",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "12065",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12067",
"routeId": "sa_13fa5f669d32654821c323e4",
"moleculeId": "sa_dfd5c3e8806733e49aa34ea0",
"parentId": "12065",
"isLeaf": true,
"molecule": {
"id": "sa_dfd5c3e8806733e49aa34ea0",
"inchikey": "FSTPMFASNVISBU-UHFFFAOYSA-N",
"smiles": "COc1ccccc1C#N"
},
"smiles": "COc1ccccc1C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "12068",
"routeId": "sa_13fa5f669d32654821c323e4",
"moleculeId": "sa_ec9cd017afffdd3d1ad65f90",
"parentId": "12064",
"isLeaf": false,
"molecule": {
"id": "sa_ec9cd017afffdd3d1ad65f90",
"inchikey": "PFYRVVRXGMXQBC-UHFFFAOYSA-N",
"smiles": "Cc1cscc1-c1ccc(C(=O)O)cc1C(F)(F)F"
},
"smiles": "Cc1cscc1-c1ccc(C(=O)O)cc1C(F)(F)F",
"reactionStepId": "sa_882f61c177030d448bd1e67c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08889668B2;0348;1539032\",\"rsmi\":\"C[O:17][C:15]([c:14]1[cH:13][c:8]([C:9]([F:10])([F:11])[F:12])[c:7](-[c:6]2[c:2]([CH3:1])[cH:3][s:4][cH:5]2)[cH:19][cH:18]1)=[O:16]>CCO.[Na+].O>[CH3:1][c:2]1[cH:3][s:4][cH:5][c:6]1-[c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][c:14]([C:15](=[O:16])[OH:17])[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"C[O:17][C:15]([c:14]1[cH:13][c:8]([C:9]([F:10])([F:11])[F:12])[c:7](-[c:6]2[c:2]([CH3:1])[cH:3][s:4][cH:5]2)[cH:19][cH:18]1)=[O:16]>CCO.[Na+].O>[CH3:1][c:2]1[cH:3][s:4][cH:5][c:6]1-[c:7]1[c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][c:14]([C:15](=[O:16])[OH:17])[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_882f61c177030d448bd1e67c",
"reactionHash": "d84f8feaa855f68cf33fd2245e4b3a5b70a1f03055db67996ed59c03759b8728"
},
"children": [
{
"id": "12069",
"routeId": "sa_13fa5f669d32654821c323e4",
"moleculeId": "sa_732342984156d40615bc0d08",
"parentId": "12068",
"isLeaf": true,
"molecule": {
"id": "sa_732342984156d40615bc0d08",
"inchikey": "RPDPVXRZPMVEFB-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2cscc2C)c(C(F)(F)F)c1"
},
"smiles": "COC(=O)c1ccc(-c2cscc2C)c(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}