Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1
InChiKey
FZOAJDLCCRMQOS-UHFFFAOYSA-N
Route Signature
b0ea6d37d39d1d6802a8a3f04370e5de5a291c925b9aedba630487cf142ef739
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ef810fa397a920f8a14a06ec",
"signature": "b0ea6d37d39d1d6802a8a3f04370e5de5a291c925b9aedba630487cf142ef739",
"contentHash": "ef1a1a4dff7fa5bf753d6107c4aee7344a984335a4f8b8481e9f6e6eaff36fb7",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_7a65bc644b6d39003fa5a8da",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04603",
"moleculeId": "sa_5e90a30734414fcb229dd255",
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5e90a30734414fcb229dd255",
"inchikey": "FZOAJDLCCRMQOS-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7355",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_5e90a30734414fcb229dd255",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5e90a30734414fcb229dd255",
"inchikey": "FZOAJDLCCRMQOS-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1"
},
"smiles": "COC(=O)C(C)Oc1ccc(COc2ccc(Cl)cc2)cc1",
"reactionStepId": "sa_53bb0944cb0912a458dc2c28",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04169720;;59817\",\"rsmi\":\"Cl[CH2:12][c:11]1[cH:10][cH:9][c:8]([O:7][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[cH:22][cH:21]1.[OH:13][c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1>CCO.[Na]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][O:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:12][c:11]1[cH:10][cH:9][c:8]([O:7][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[cH:22][cH:21]1.[OH:13][c:14]1[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]1>CCO.[Na]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][O:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_53bb0944cb0912a458dc2c28",
"reactionHash": "bc4980b4deb5fab25a684925e7bfe92d9c9e46f8d1d1f8b3628feb4912f9733e"
},
"children": [
{
"id": "7356",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_cc6a1e7e800711fbb3304495",
"parentId": "7355",
"isLeaf": true,
"molecule": {
"id": "sa_cc6a1e7e800711fbb3304495",
"inchikey": "WXNZTHHGJRFXKQ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cl)cc1"
},
"smiles": "Oc1ccc(Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7357",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_52acfcd218f64ad3b858e28d",
"parentId": "7355",
"isLeaf": false,
"molecule": {
"id": "sa_52acfcd218f64ad3b858e28d",
"inchikey": "ZYBAUFQOUBBTEE-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(CCl)cc1"
},
"smiles": "COC(=O)C(C)Oc1ccc(CCl)cc1",
"reactionStepId": "sa_0c60980c5fe70c559e6ed38c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04169720;;59816\",\"rsmi\":\"O=S(Cl)[Cl:13].O[CH2:12][c:11]1[cH:10][cH:9][c:8]([O:7][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[cH:15][cH:14]1>CN(C)P(=O)(N(C)C)N(C)C.O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][Cl:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:13].O[CH2:12][c:11]1[cH:10][cH:9][c:8]([O:7][CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6])[cH:15][cH:14]1>CN(C)P(=O)(N(C)C)N(C)C.O>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][Cl:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_0c60980c5fe70c559e6ed38c",
"reactionHash": "a98496039d15c206707cd1a15832a4c699513116ab706b38388232d2287675b6"
},
"children": [
{
"id": "7358",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "7357",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7359",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_836b7c32e46e572eac41b55e",
"parentId": "7357",
"isLeaf": false,
"molecule": {
"id": "sa_836b7c32e46e572eac41b55e",
"inchikey": "VUWCQQRTAPOQQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(CO)cc1"
},
"smiles": "COC(=O)C(C)Oc1ccc(CO)cc1",
"reactionStepId": "sa_2052cccb6dce401be3d503f7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04169720;;59815\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1>CO.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1>CO.B.[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][OH:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_2052cccb6dce401be3d503f7",
"reactionHash": "08f1e8a63aadbe08e19e179f75ccc29f724aa756343569d877c8696f4a69c2ee"
},
"children": [
{
"id": "7360",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_c85f1ae2b02c9a4e902398e5",
"parentId": "7359",
"isLeaf": false,
"molecule": {
"id": "sa_c85f1ae2b02c9a4e902398e5",
"inchikey": "XMSBEICDSVTRGX-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Oc1ccc(C=O)cc1"
},
"smiles": "COC(=O)C(C)Oc1ccc(C=O)cc1",
"reactionStepId": "sa_db4fabb4f0f80fc68fc34ac3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04169720;;59814\",\"rsmi\":\"Br[CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6].[OH:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1>O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"Br[CH:5]([C:3]([O:2][CH3:1])=[O:4])[CH3:6].[OH:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1>O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[O:7][c:8]1[cH:9][cH:10][c:11]([CH:12]=[O:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_db4fabb4f0f80fc68fc34ac3",
"reactionHash": "cfac35758eaef7a955333e77044b9d5d196d9a4f318b1c02f0fb751fb376cfe8"
},
"children": [
{
"id": "7361",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_d9c88484ede4fc96f6f53c27",
"parentId": "7360",
"isLeaf": true,
"molecule": {
"id": "sa_d9c88484ede4fc96f6f53c27",
"inchikey": "ACEONLNNWKIPTM-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C)Br"
},
"smiles": "COC(=O)C(C)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7362",
"routeId": "sa_ef810fa397a920f8a14a06ec",
"moleculeId": "sa_00a5d8a82b6fa118bd064bb9",
"parentId": "7360",
"isLeaf": true,
"molecule": {
"id": "sa_00a5d8a82b6fa118bd064bb9",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"smiles": "O=Cc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}