Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChiKey
ZUHHPMDYJBZHEO-DLBZAZTESA-N
Route Signature
aaed0e7e9a6897ebb20acec9fea4030c1408e21af0a3250b53dcd363bdc545c2
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e4f79fc7e3edb95aeca0d953",
"signature": "aaed0e7e9a6897ebb20acec9fea4030c1408e21af0a3250b53dcd363bdc545c2",
"contentHash": "e5d75b17e212605ebee71620f2af0d23cb9c2137abf879159c0f90e122edd15b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_11a50bdca63d07fe6722fa23",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-071/190",
"moleculeId": "sa_f4e287b712bda5577e425caf",
"smiles": "CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_f4e287b712bda5577e425caf",
"inchikey": "ZUHHPMDYJBZHEO-DLBZAZTESA-N",
"smiles": "CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18947",
"routeId": "sa_e4f79fc7e3edb95aeca0d953",
"moleculeId": "sa_f4e287b712bda5577e425caf",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f4e287b712bda5577e425caf",
"inchikey": "ZUHHPMDYJBZHEO-DLBZAZTESA-N",
"smiles": "CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1"
},
"smiles": "CC[C@@H](OC(=O)c1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1",
"reactionStepId": "sa_1d2eab4d3c90914a47d81e29",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1d2eab4d3c90914a47d81e29",
"reactionHash": "1c21d966ec0b1cf5185443611efdb77006a2880d000f68f7f80eece215ad8669"
},
"children": [
{
"id": "18948",
"routeId": "sa_e4f79fc7e3edb95aeca0d953",
"moleculeId": "sa_43d73996b11895a1d46a9e79",
"parentId": "18947",
"isLeaf": false,
"molecule": {
"id": "sa_43d73996b11895a1d46a9e79",
"inchikey": "BVFMHTQWUQVZBV-QWRGUYRKSA-N",
"smiles": "CC[C@H](O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1"
},
"smiles": "CC[C@H](O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1",
"reactionStepId": "sa_9f24c1232f6ac487665deebc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9f24c1232f6ac487665deebc",
"reactionHash": "662253c12b7e518ce16c69527d34cfd00d84be5bfcf3e5997158d9f9ed1cb63b"
},
"children": [
{
"id": "18949",
"routeId": "sa_e4f79fc7e3edb95aeca0d953",
"moleculeId": "sa_f9cca0b2ae0a13af1407fed1",
"parentId": "18948",
"isLeaf": true,
"molecule": {
"id": "sa_f9cca0b2ae0a13af1407fed1",
"inchikey": "CTVHINDANRPFIL-VIFPVBQESA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H](C=O)C1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC[C@H](C=O)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18950",
"routeId": "sa_e4f79fc7e3edb95aeca0d953",
"moleculeId": "sa_8ea5a7b2754d45ac788a68a7",
"parentId": "18948",
"isLeaf": true,
"molecule": {
"id": "sa_8ea5a7b2754d45ac788a68a7",
"inchikey": "HQWPLXHWEZZGKY-UHFFFAOYSA-N",
"smiles": "C[CH2][Zn][CH2]C"
},
"smiles": "C[CH2][Zn][CH2]C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18951",
"routeId": "sa_e4f79fc7e3edb95aeca0d953",
"moleculeId": "sa_a593b12b39830300f29cbb4c",
"parentId": "18947",
"isLeaf": true,
"molecule": {
"id": "sa_a593b12b39830300f29cbb4c",
"inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1"
},
"smiles": "O=C(O)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}