Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChiKey
HFIZHBMHUMVOSL-PMERELPUSA-N
Route Signature
fb579de329a4f7e82427f7fd19411039fa39f294f264c34f2e9b54a61e2979b5
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c965617f95f7d80c4bdf1077",
"signature": "fb579de329a4f7e82427f7fd19411039fa39f294f264c34f2e9b54a61e2979b5",
"contentHash": "8b8a43c9dcf0ad4b0dfa7c8ca1639101fd816fb3e6accff42de25143ae023ed2",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_477cf5f38b4c81fd7ba55bff",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-182/190",
"moleculeId": "sa_510414f96c236b6002928c46",
"smiles": "CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_510414f96c236b6002928c46",
"inchikey": "HFIZHBMHUMVOSL-PMERELPUSA-N",
"smiles": "CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20312",
"routeId": "sa_c965617f95f7d80c4bdf1077",
"moleculeId": "sa_510414f96c236b6002928c46",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_510414f96c236b6002928c46",
"inchikey": "HFIZHBMHUMVOSL-PMERELPUSA-N",
"smiles": "CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1"
},
"smiles": "CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CC1",
"reactionStepId": "sa_290aa7e06c9a506b7be5dab5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_290aa7e06c9a506b7be5dab5",
"reactionHash": "551656be9e5146e0e48718d4718affd7f2469d7edc06fe0fcec3b0e2aee931c1"
},
"children": [
{
"id": "20313",
"routeId": "sa_c965617f95f7d80c4bdf1077",
"moleculeId": "sa_abc62145031ea439159bb665",
"parentId": "20312",
"isLeaf": true,
"molecule": {
"id": "sa_abc62145031ea439159bb665",
"inchikey": "AILAQOYFPLQIFN-UHFFFAOYSA-N",
"smiles": "CCCCOC(=O)N1CCNCC1"
},
"smiles": "CCCCOC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20314",
"routeId": "sa_c965617f95f7d80c4bdf1077",
"moleculeId": "sa_7e0a511a5774f5e46cc939ce",
"parentId": "20312",
"isLeaf": false,
"molecule": {
"id": "sa_7e0a511a5774f5e46cc939ce",
"inchikey": "WEDIFTWFKSGCCS-QFIPXVFZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O",
"reactionStepId": "sa_84b7f8d5ffd5ce418f95494a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_84b7f8d5ffd5ce418f95494a",
"reactionHash": "ff11c8808b23ec949a4238245780f4ed036b12fa8af4867dbe97f8a6370abc03"
},
"children": [
{
"id": "20315",
"routeId": "sa_c965617f95f7d80c4bdf1077",
"moleculeId": "sa_bdc096297119cfb7689f7433",
"parentId": "20314",
"isLeaf": false,
"molecule": {
"id": "sa_bdc096297119cfb7689f7433",
"inchikey": "HLYDEHWOMUYTIB-LJAQVGFWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1",
"reactionStepId": "sa_4a9cf67dc3de29baf612dca3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4a9cf67dc3de29baf612dca3",
"reactionHash": "e49b430e0ab7e1f0986a511cdff907bcae6357f9f1471d5084c54c7f39e6912f"
},
"children": [
{
"id": "20316",
"routeId": "sa_c965617f95f7d80c4bdf1077",
"moleculeId": "sa_a1eba8c24feac1ea1b43b13b",
"parentId": "20315",
"isLeaf": true,
"molecule": {
"id": "sa_a1eba8c24feac1ea1b43b13b",
"inchikey": "GUUOABUKZOMRBA-AWEZNQCLSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO)C(=O)OCc1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO)C(=O)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20317",
"routeId": "sa_c965617f95f7d80c4bdf1077",
"moleculeId": "sa_1738688ce5ddb973d5d05c68",
"parentId": "20315",
"isLeaf": true,
"molecule": {
"id": "sa_1738688ce5ddb973d5d05c68",
"inchikey": "MHYGQXWCZAYSLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1"
},
"smiles": "CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}