Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCBr)Nc1ccc(N2CCNCC2)cc1
InChiKey
QBICOKMGBDQWQS-UHFFFAOYSA-N
Route Content Hash
ac582926a1c4bf1eda5689fdd11dc317470d258a46973d212c7d00af5fe1ff22
Route Signature
6ceeb443a2138bdab2b90eef8a181f5fe9d15a93d3952015e8d94a2dfabf4c43
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09yo00bb7qdd9wzqrr37",
"signature": "6ceeb443a2138bdab2b90eef8a181f5fe9d15a93d3952015e8d94a2dfabf4c43",
"contentHash": "ac582926a1c4bf1eda5689fdd11dc317470d258a46973d212c7d00af5fe1ff22",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yn00ba7qdddwrgkaro",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06752",
"moleculeId": "d15iydw5pg2lcvh8atskz8ma",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d15iydw5pg2lcvh8atskz8ma",
"inchikey": "QBICOKMGBDQWQS-UHFFFAOYSA-N",
"smiles": "O=C(CCBr)Nc1ccc(N2CCNCC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yo00bc7qddfgz1qnuz",
"routeId": "cmisc09yo00bb7qdd9wzqrr37",
"moleculeId": "d15iydw5pg2lcvh8atskz8ma",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04415572;;112920\",\"rsmi\":\"Br[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]Br.[O:1]=[C:2]([CH2:3][CH2:4][Br:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:17][cH:18]1>Br.CO.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([CH2:3][CH2:4][Br:5])[NH:6][c:7]1[cH:8][cH:9][c:10]([N:11]2[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "d15iydw5pg2lcvh8atskz8ma",
"inchikey": "QBICOKMGBDQWQS-UHFFFAOYSA-N",
"smiles": "O=C(CCBr)Nc1ccc(N2CCNCC2)cc1"
},
"children": [
{
"id": "cmisc09yo00bd7qddz1h1ygoa",
"routeId": "cmisc09yo00bb7qdd9wzqrr37",
"moleculeId": "hbrmg4304xr2fywkzo5vu72q",
"parentId": "cmisc09yo00bc7qddfgz1qnuz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hbrmg4304xr2fywkzo5vu72q",
"inchikey": "GVLQQPDTOWRBRC-UHFFFAOYSA-N",
"smiles": "BrCCNCCBr"
},
"children": []
},
{
"id": "cmisc09yo00be7qddsssqax71",
"routeId": "cmisc09yo00bb7qdd9wzqrr37",
"moleculeId": "feqez76y59g32a88kui3phxm",
"parentId": "cmisc09yo00bc7qddfgz1qnuz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04415572;;112919\",\"rsmi\":\"Cl[C:7](=[O:8])[CH2:9][CH2:10][Br:11].[NH2:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:12][cH:13]1>CCN(CC)CC.Cc1ccccc1>[NH2:1][c:2]1[cH:3][cH:4][c:5]([NH:6][C:7](=[O:8])[CH2:9][CH2:10][Br:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "feqez76y59g32a88kui3phxm",
"inchikey": "GPPINWQZLREONP-UHFFFAOYSA-N",
"smiles": "Nc1ccc(NC(=O)CCBr)cc1"
},
"children": [
{
"id": "cmisc09yo00bf7qddliy4lff0",
"routeId": "cmisc09yo00bb7qdd9wzqrr37",
"moleculeId": "ne1wvc7zxz15pdohfh69cu18",
"parentId": "cmisc09yo00be7qddsssqax71",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ne1wvc7zxz15pdohfh69cu18",
"inchikey": "CBCKQZAAMUWICA-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N)cc1"
},
"children": []
},
{
"id": "cmisc09yp00bg7qddjk9uwy1p",
"routeId": "cmisc09yo00bb7qdd9wzqrr37",
"moleculeId": "inozd108a81ah99g7m4c7o9t",
"parentId": "cmisc09yo00be7qddsssqax71",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "inozd108a81ah99g7m4c7o9t",
"inchikey": "IHBVNSPHKMCPST-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCBr"
},
"children": []
}
]
}
]
}
}