Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1cnc(OCC(F)(F)F)cn1
InChiKey
PAJGZWMIHQOHML-UHFFFAOYSA-N
Route Content Hash
4f489efa5c9c099a92b5d3c7c22be739c5f255a39bc04c3e28c861c7e4bbb9ed
Route Signature
295b65417c555ed7ef4fc14322020dac3acea0b8b0a5e98fa9c492dd3a328ff9
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cus00lwa8ddxlb9yqp6",
"signature": "91cbaa397797c5b2cc7c21c42516a2af1e28935764ba688435efa3ad6e02756c",
"contentHash": "d4ab94dce2f3fe5fcb51bcfd40bec11378d552a3f6c25d5747322601cfa7c4f3",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cur00lta8dd7ybgr6rq",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04019",
"moleculeId": "x58qwyd5e67shro2ix3rf6h9",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x58qwyd5e67shro2ix3rf6h9",
"inchikey": "PAJGZWMIHQOHML-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(OCC(F)(F)F)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cus00lxa8ddmhyxrtf3",
"routeId": "cmisc0cus00lwa8ddxlb9yqp6",
"moleculeId": "x58qwyd5e67shro2ix3rf6h9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100216816A1;0484;933675\",\"rsmi\":\"Cl[c:6]1[cH:5][n:4][c:3]([CH:2]=[O:1])[cH:14][n:13]1.[OH:7][CH2:8][C:9]([F:10])([F:11])[F:12]>Cl.[Na]>[O:1]=[CH:2][c:3]1[n:4][cH:5][c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[n:13][cH:14]1\"}",
"molecule": {
"id": "x58qwyd5e67shro2ix3rf6h9",
"inchikey": "PAJGZWMIHQOHML-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(OCC(F)(F)F)cn1"
},
"children": [
{
"id": "cmisc0cus00lya8ddgee23wrv",
"routeId": "cmisc0cus00lwa8ddxlb9yqp6",
"moleculeId": "rv24y1vtd0dh6sv7nhtim5n0",
"parentId": "cmisc0cus00lxa8ddmhyxrtf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rv24y1vtd0dh6sv7nhtim5n0",
"inchikey": "UIKDIRUDGAKSGG-UHFFFAOYSA-N",
"smiles": "O=Cc1cnc(Cl)cn1"
},
"children": []
},
{
"id": "cmisc0cut00lza8ddd6l6ezfb",
"routeId": "cmisc0cus00lwa8ddxlb9yqp6",
"moleculeId": "s6a78iffqp6l3f6w38kbqw3w",
"parentId": "cmisc0cus00lxa8ddmhyxrtf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s6a78iffqp6l3f6w38kbqw3w",
"inchikey": "RHQDFWAXVIIEBN-UHFFFAOYSA-N",
"smiles": "OCC(F)(F)F"
},
"children": []
}
]
}
}