Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1
InChiKey
RYXVCNVEWYVBGD-IJLUTSLNSA-N
Route Signature
03ace3c734f78fbaff92bdaa110ba76565d9e8c5e1801525d6e200bd4271402d
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_994a408d88e4ef675f306932",
"signature": "03ace3c734f78fbaff92bdaa110ba76565d9e8c5e1801525d6e200bd4271402d",
"contentHash": "0cf9599950147fa893519dba7f587150965661aa47f9864fa8d76cb0c781228c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b9510fc12fef8e4b9508a30a",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-110/190",
"moleculeId": "sa_1c61e9b6798637e98e46d378",
"smiles": "C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_1c61e9b6798637e98e46d378",
"inchikey": "RYXVCNVEWYVBGD-IJLUTSLNSA-N",
"smiles": "C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19404",
"routeId": "sa_994a408d88e4ef675f306932",
"moleculeId": "sa_1c61e9b6798637e98e46d378",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1c61e9b6798637e98e46d378",
"inchikey": "RYXVCNVEWYVBGD-IJLUTSLNSA-N",
"smiles": "C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1"
},
"smiles": "C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@H]1CC[C@H](CO)CC1",
"reactionStepId": "sa_f64cd885c97d5f69a0ff1706",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f64cd885c97d5f69a0ff1706",
"reactionHash": "2a64b7943fc68a88bdd09d3a603493c7514eb338cce91620f01a7c1f48f1a444"
},
"children": [
{
"id": "19405",
"routeId": "sa_994a408d88e4ef675f306932",
"moleculeId": "sa_bd5a26be2333511ad941ca2c",
"parentId": "19404",
"isLeaf": false,
"molecule": {
"id": "sa_bd5a26be2333511ad941ca2c",
"inchikey": "KNFQZOKGVZZQOW-MGCOHNPYSA-N",
"smiles": "Nc1cnc2ccsc2c1N[C@H]1CC[C@H](CO)CC1"
},
"smiles": "Nc1cnc2ccsc2c1N[C@H]1CC[C@H](CO)CC1",
"reactionStepId": "sa_69c4ffe1da9db8085120daf4",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_69c4ffe1da9db8085120daf4",
"reactionHash": "502637db75ef7c93532a5f2bdac01efc1bdc97c9a92d72feeca9eef3d1c7af9f"
},
"children": [
{
"id": "19406",
"routeId": "sa_994a408d88e4ef675f306932",
"moleculeId": "sa_82d7f04f712f54c58387241b",
"parentId": "19405",
"isLeaf": false,
"molecule": {
"id": "sa_82d7f04f712f54c58387241b",
"inchikey": "VQERDAJAKQXHIY-MGCOHNPYSA-N",
"smiles": "O=[N+]([O-])c1cnc2ccsc2c1N[C@H]1CC[C@H](CO)CC1"
},
"smiles": "O=[N+]([O-])c1cnc2ccsc2c1N[C@H]1CC[C@H](CO)CC1",
"reactionStepId": "sa_f989e4f9fbffb04a8cf078a9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f989e4f9fbffb04a8cf078a9",
"reactionHash": "dd32715a5adb2d5abb587d6d2406bfed833136bfec09e7152d6c1d4c5d9d6fdb"
},
"children": [
{
"id": "19407",
"routeId": "sa_994a408d88e4ef675f306932",
"moleculeId": "sa_961ab0e0919aad2c67f2b2f2",
"parentId": "19406",
"isLeaf": true,
"molecule": {
"id": "sa_961ab0e0919aad2c67f2b2f2",
"inchikey": "GHUJZOFJZVGTSN-LJGSYFOKSA-N",
"smiles": "N[C@H]1CC[C@H](CO)CC1"
},
"smiles": "N[C@H]1CC[C@H](CO)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19408",
"routeId": "sa_994a408d88e4ef675f306932",
"moleculeId": "sa_38543ce037944ff34a2d3f76",
"parentId": "19406",
"isLeaf": true,
"molecule": {
"id": "sa_38543ce037944ff34a2d3f76",
"inchikey": "RKZKGVJIROTNKJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2ccsc2c1Cl"
},
"smiles": "O=[N+]([O-])c1cnc2ccsc2c1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19409",
"routeId": "sa_994a408d88e4ef675f306932",
"moleculeId": "sa_a1a1c07ede4ed06802c5d1ca",
"parentId": "19404",
"isLeaf": true,
"molecule": {
"id": "sa_a1a1c07ede4ed06802c5d1ca",
"inchikey": "SXQFCVDSOLSHOQ-UWTATZPHSA-N",
"smiles": "C[C@@H](O)C(N)=O"
},
"smiles": "C[C@@H](O)C(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}