Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C
InChiKey
BSXAHDOWMOSVAP-UHFFFAOYSA-N
Route Signature
3ce29ee2c9ac8116f6a7f1e2173e2a34a39b7823e6384328f7535e8886e643bd
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d2a01g8a8ddsdtbwtbk",
"signature": "4e48c547830760fff3acdc787c46f627a355c5ab49fa3f42cd1a9fb6160c561f",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0d2901g5a8ddm2iulcmv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00318",
"moleculeId": "hq1pd47rgbbpb78dxucxobn9",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hq1pd47rgbbpb78dxucxobn9",
"inchikey": "BSXAHDOWMOSVAP-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d2a01g9a8ddrp18oxky",
"routeId": "cmisc0d2a01g8a8ddsdtbwtbk",
"moleculeId": "hq1pd47rgbbpb78dxucxobn9",
"parentId": null,
"reactionStepId": "ms8rezenha823yucradrhknc",
"isLeaf": false,
"molecule": {
"id": "hq1pd47rgbbpb78dxucxobn9",
"inchikey": "BSXAHDOWMOSVAP-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C"
},
"reactionStep": {
"id": "ms8rezenha823yucradrhknc",
"reactionHash": "26d169ace5349e60c7440e250484d776b5e09d0d6f2af946361046583562db70",
"template": null,
"metadata": "{\"ID\":\"US05998445;;458204\",\"rsmi\":\"Cl[CH2:11][c:10]1[c:8]([CH3:9])[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:24][cH:23][n:22]1.[SH:12][c:13]1[n:14][c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[nH:21]1>CCO.[Na+].O>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([CH3:9])[c:10]([CH2:11][S:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[nH:21]2)[n:22][cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc0d2b01gaa8ddkhjclqam",
"routeId": "cmisc0d2a01g8a8ddsdtbwtbk",
"moleculeId": "s66wd04wk7xydl5ke2bgkyfg",
"parentId": "cmisc0d2a01g9a8ddrp18oxky",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s66wd04wk7xydl5ke2bgkyfg",
"inchikey": "XPYNCLYLFSMFQE-UHFFFAOYSA-N",
"smiles": "COCCCOc1ccnc(CCl)c1C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d2b01gba8dd2u4kywm2",
"routeId": "cmisc0d2a01g8a8ddsdtbwtbk",
"moleculeId": "nr2wj0op2jqftsfe9bebkmrn",
"parentId": "cmisc0d2a01g9a8ddrp18oxky",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nr2wj0op2jqftsfe9bebkmrn",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"reactionStep": null,
"children": []
}
]
}
}