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
046072b750f267b1df84fd44af998390c9fd30e20c238dee671f3a37c4fd3d7a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztbl025txvdd25ulprxo",
"signature": "046072b750f267b1df84fd44af998390c9fd30e20c238dee671f3a37c4fd3d7a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbztbl025sxvddpn7miyyg",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-182/190",
"moleculeId": "p9a6mxxmeda633wcpnbh749w",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "p9a6mxxmeda633wcpnbh749w",
"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": "cmisbztbm025uxvddls4mqruq",
"routeId": "cmisbztbl025txvdd25ulprxo",
"moleculeId": "p9a6mxxmeda633wcpnbh749w",
"parentId": null,
"reactionStepId": "abkm6jheobg5kqsnz6wntv6b",
"isLeaf": false,
"molecule": {
"id": "p9a6mxxmeda633wcpnbh749w",
"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"
},
"reactionStep": {
"id": "abkm6jheobg5kqsnz6wntv6b",
"reactionHash": "551656be9e5146e0e48718d4718affd7f2469d7edc06fe0fcec3b0e2aee931c1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbm025vxvddfuhvdmg4",
"routeId": "cmisbztbl025txvdd25ulprxo",
"moleculeId": "bp4dbs07h1unjzistniylqrt",
"parentId": "cmisbztbm025uxvddls4mqruq",
"reactionStepId": "p78ml4imtcp43zto78jpf10q",
"isLeaf": false,
"molecule": {
"id": "bp4dbs07h1unjzistniylqrt",
"inchikey": "WEDIFTWFKSGCCS-QFIPXVFZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O"
},
"reactionStep": {
"id": "p78ml4imtcp43zto78jpf10q",
"reactionHash": "ff11c8808b23ec949a4238245780f4ed036b12fa8af4867dbe97f8a6370abc03",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbn025xxvddu0op2ie0",
"routeId": "cmisbztbl025txvdd25ulprxo",
"moleculeId": "eswbs4sauvso2wxk77u0jco1",
"parentId": "cmisbztbm025vxvddfuhvdmg4",
"reactionStepId": "u20xms1xruh9n6ll9pdesav0",
"isLeaf": false,
"molecule": {
"id": "eswbs4sauvso2wxk77u0jco1",
"inchikey": "HLYDEHWOMUYTIB-LJAQVGFWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1"
},
"reactionStep": {
"id": "u20xms1xruh9n6ll9pdesav0",
"reactionHash": "e49b430e0ab7e1f0986a511cdff907bcae6357f9f1471d5084c54c7f39e6912f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztbn025yxvdd7yki38qr",
"routeId": "cmisbztbl025txvdd25ulprxo",
"moleculeId": "kgrkwhjcp99klxkn628fru0o",
"parentId": "cmisbztbn025xxvddu0op2ie0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kgrkwhjcp99klxkn628fru0o",
"inchikey": "GUUOABUKZOMRBA-AWEZNQCLSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CCCO)C(=O)OCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztbn025zxvddixyn0z8w",
"routeId": "cmisbztbl025txvdd25ulprxo",
"moleculeId": "xolvndyppjmi8eqluydbe0te",
"parentId": "cmisbztbn025xxvddu0op2ie0",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xolvndyppjmi8eqluydbe0te",
"inchikey": "MHYGQXWCZAYSLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztbn025wxvddvlrf47bw",
"routeId": "cmisbztbl025txvdd25ulprxo",
"moleculeId": "sjmm152s0l0sjs81ncqje04v",
"parentId": "cmisbztbm025uxvddls4mqruq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sjmm152s0l0sjs81ncqje04v",
"inchikey": "AILAQOYFPLQIFN-UHFFFAOYSA-N",
"smiles": "CCCCOC(=O)N1CCNCC1"
},
"reactionStep": null,
"children": []
}
]
}
}