Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1
InChiKey
YCBUWSMQXGKOCO-UHFFFAOYSA-N
Route Content Hash
ce4648b9ed65c46f262ba751826a8303d729cf92673671f705ba5b14598962e7
Route Signature
a188968fa50af507e816a43b792146e3cdc10e1e58f8468082ce4a045236bb22
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fn3001aboddmyjzxrhm",
"signature": "451ef9cae882d0986bec4c16903ebe87e6fe848c7eaf1cf7af94fc0c4b7248ce",
"contentHash": "98c5d20ffe7ab433945028776bbbd9b6dd5a5d525d260c564848e6fc4b6555fc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fn20017boddms5l5u62",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-08849",
"moleculeId": "zzfls70drzk3v8vfevzsp1ej",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zzfls70drzk3v8vfevzsp1ej",
"inchikey": "YCBUWSMQXGKOCO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fn4001bboddfipqw7l8",
"routeId": "cmisc0fn3001aboddmyjzxrhm",
"moleculeId": "zzfls70drzk3v8vfevzsp1ej",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140142122A1;0630;1527796\",\"rsmi\":\"Br[CH2:11][CH2:12][O:13][CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:20][n:21]12>>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([S:10][CH2:11][CH2:12][O:13][CH:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[n:20][n:21]12\"}",
"molecule": {
"id": "zzfls70drzk3v8vfevzsp1ej",
"inchikey": "YCBUWSMQXGKOCO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOC3CCCCC3)nc2n1"
},
"children": [
{
"id": "cmisc0fn4001cboddhdf00bme",
"routeId": "cmisc0fn3001aboddmyjzxrhm",
"moleculeId": "vjxqtk5by80k1vjgw9l5no7c",
"parentId": "cmisc0fn4001bboddfipqw7l8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vjxqtk5by80k1vjgw9l5no7c",
"inchikey": "RIEJARKPVINFOD-UHFFFAOYSA-N",
"smiles": "BrCCOC1CCCCC1"
},
"children": []
},
{
"id": "cmisc0fn4001dboddp5i7fr2d",
"routeId": "cmisc0fn3001aboddmyjzxrhm",
"moleculeId": "geztpjibhwxyxk7m0o00xqtj",
"parentId": "cmisc0fn4001bboddfipqw7l8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140142122A1;0552;1527749\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][c:7]1[n:8][c:9]([SH:10])[nH:11][n:12]1>C1CCNCC1.CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:11][n:12]12\"}",
"molecule": {
"id": "geztpjibhwxyxk7m0o00xqtj",
"inchikey": "PZXUJTDXOFHNKC-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(S)nc2n1"
},
"children": [
{
"id": "cmisc0fn5001eboddy586t34g",
"routeId": "cmisc0fn3001aboddmyjzxrhm",
"moleculeId": "kk8vwxnacjghhjdinm91xglu",
"parentId": "cmisc0fn4001dboddp5i7fr2d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kk8vwxnacjghhjdinm91xglu",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisc0fn5001fboddagpd02qk",
"routeId": "cmisc0fn3001aboddmyjzxrhm",
"moleculeId": "hc2jvb8zyu2ch24cj8ojegft",
"parentId": "cmisc0fn4001dboddp5i7fr2d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hc2jvb8zyu2ch24cj8ojegft",
"inchikey": "WZUUZPAYWFIBDF-UHFFFAOYSA-N",
"smiles": "Nc1n[nH]c(S)n1"
},
"children": []
}
]
}
]
}
}