Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1n[nH]c2ccc(C(=O)O)cc12
InChiKey
NYATZKHOQZWOJM-UHFFFAOYSA-N
Route Content Hash
f230eeffad486cf662b3f9fe709ddc98b0a64229eaa6b88ddf17a32d76edbcc2
Route Signature
562a336916ecf2002ae3991354782b7a36607e8e468e690dd78105aad54fe301
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0cxs00xha8ddo9shcwaq",
"signature": "1547aa49efc8da277050b0a96e431af5a4fbad4fc88e33c17e8ab40cb1c17683",
"contentHash": "b2a1bd6778c746a1743401f4923d7a9592590ec04030b3e616ec521d549a9059",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0cxr00xea8dd8b9187hu",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04310",
"moleculeId": "zy1a0rl7rjqj5am5fsjwyd7r",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zy1a0rl7rjqj5am5fsjwyd7r",
"inchikey": "NYATZKHOQZWOJM-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0cxs00xia8dds8f4pcml",
"routeId": "cmisc0cxs00xha8ddo9shcwaq",
"moleculeId": "zy1a0rl7rjqj5am5fsjwyd7r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110028390A1;0208;1008159\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:7]2[nH:6][n:5][c:4]([CH2:3][CH2:2][CH3:1])[c:15]2[cH:14]1.[C:11](=[O:12])=[O:13]>CCCCC.CCOCC.[Li]C(C)(C)C>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][nH:6][c:7]2[cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]12\"}",
"molecule": {
"id": "zy1a0rl7rjqj5am5fsjwyd7r",
"inchikey": "NYATZKHOQZWOJM-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(C(=O)O)cc12"
},
"children": [
{
"id": "cmisc0cxs00xja8dd40ra3k4f",
"routeId": "cmisc0cxs00xha8ddo9shcwaq",
"moleculeId": "k2st11xdq346lmd2frc631jv",
"parentId": "cmisc0cxs00xia8dds8f4pcml",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k2st11xdq346lmd2frc631jv",
"inchikey": "JLJODUUBUCVUKP-UHFFFAOYSA-N",
"smiles": "CCCc1n[nH]c2ccc(Br)cc12"
},
"children": []
},
{
"id": "cmisc0cxt00xka8dddechtld8",
"routeId": "cmisc0cxs00xha8ddo9shcwaq",
"moleculeId": "jb21py9e5oqxathkgo36y0v8",
"parentId": "cmisc0cxs00xia8dds8f4pcml",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jb21py9e5oqxathkgo36y0v8",
"inchikey": "CURLTUGMZLYLDI-UHFFFAOYSA-N",
"smiles": "O=C=O"
},
"children": []
}
]
}
}