Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCc1ccc(-c2ccc(F)cc2)nc1
InChiKey
JISNHEADXUWWRB-UHFFFAOYSA-N
Route Signature
748199bf9df4f13b5d16846f1f2e0d67f3caddaf37172dc548a4ff0cbf2ea27d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ca0c65b4de734a6b3624421f",
"signature": "748199bf9df4f13b5d16846f1f2e0d67f3caddaf37172dc548a4ff0cbf2ea27d",
"contentHash": "e3828c68d711f441b9be7ede8427858a4126683b9fc3a0e5ae03eb4973af45a1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_0c434b9a728da37e27cc0ca4",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08773",
"moleculeId": "sa_b5d6333296bab2c83b574d36",
"smiles": "NCc1ccc(-c2ccc(F)cc2)nc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b5d6333296bab2c83b574d36",
"inchikey": "JISNHEADXUWWRB-UHFFFAOYSA-N",
"smiles": "NCc1ccc(-c2ccc(F)cc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8689",
"routeId": "sa_ca0c65b4de734a6b3624421f",
"moleculeId": "sa_b5d6333296bab2c83b574d36",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b5d6333296bab2c83b574d36",
"inchikey": "JISNHEADXUWWRB-UHFFFAOYSA-N",
"smiles": "NCc1ccc(-c2ccc(F)cc2)nc1"
},
"smiles": "NCc1ccc(-c2ccc(F)cc2)nc1",
"reactionStepId": "sa_032600deb1efbf835d0ad47b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050107388A1;0266;250483\",\"rsmi\":\"O=[C:2]([NH2:1])[c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[n:14][cH:15]1>C1COCCO1.CC(=O)O.B.[Na+]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[n:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([NH2:1])[c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[n:14][cH:15]1>C1COCCO1.CC(=O)O.B.[Na+]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[n:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_032600deb1efbf835d0ad47b",
"reactionHash": "dcd30780dd817cdf3d0ad533f8e7e1d7634c8a56528f5e8ca86017ca8f338d69"
},
"children": [
{
"id": "8690",
"routeId": "sa_ca0c65b4de734a6b3624421f",
"moleculeId": "sa_8e33e8ac4359c37455d90b39",
"parentId": "8689",
"isLeaf": false,
"molecule": {
"id": "sa_8e33e8ac4359c37455d90b39",
"inchikey": "LDEIMLGYHAIHSX-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(-c2ccc(F)cc2)nc1"
},
"smiles": "NC(=O)c1ccc(-c2ccc(F)cc2)nc1",
"reactionStepId": "sa_a11fc11339793bf4beaa6c7f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20050107388A1;0265;250482\",\"rsmi\":\"Cl[c:7]1[n:6][cH:5][c:4]([C:2]([NH2:1])=[O:3])[cH:16][cH:15]1.OB(O)[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[n:6][cH:5][c:4]([C:2]([NH2:1])=[O:3])[cH:16][cH:15]1.OB(O)[c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_a11fc11339793bf4beaa6c7f",
"reactionHash": "3435efb104d8074ebe19b1f9f49c5b138aacf086831771f620981cbb75a8a393"
},
"children": [
{
"id": "8691",
"routeId": "sa_ca0c65b4de734a6b3624421f",
"moleculeId": "sa_973ab17588f80aae8a908d2f",
"parentId": "8690",
"isLeaf": true,
"molecule": {
"id": "sa_973ab17588f80aae8a908d2f",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"smiles": "OB(O)c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8692",
"routeId": "sa_ca0c65b4de734a6b3624421f",
"moleculeId": "sa_4fc9ff798f22209ddd55f35a",
"parentId": "8690",
"isLeaf": true,
"molecule": {
"id": "sa_4fc9ff798f22209ddd55f35a",
"inchikey": "ZIJAZUBWHAZHPL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(Cl)nc1"
},
"smiles": "NC(=O)c1ccc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}