Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1
InChiKey
OVMXYCKVPOFCEB-UHFFFAOYSA-N
Route Content Hash
07c132c357e983ebcbf04f3c00fdea1160ee12cfa9df9a78342d52c62e3d4aae
Route Signature
8a21e7cf373ec50397748fb10bdad0f4865722969ed6889b644ec4e64a50980b
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": "cmisbzzpd007d19dd5povvhmz",
"signature": "8a21e7cf373ec50397748fb10bdad0f4865722969ed6889b644ec4e64a50980b",
"contentHash": "07c132c357e983ebcbf04f3c00fdea1160ee12cfa9df9a78342d52c62e3d4aae",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpw004ma8ddvafj6wbj",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05825",
"moleculeId": "vqp6awtess4dpcmiya1ztzxg",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vqp6awtess4dpcmiya1ztzxg",
"inchikey": "OVMXYCKVPOFCEB-UHFFFAOYSA-N",
"smiles": "C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzpe007e19ddv8b7z46q",
"routeId": "cmisbzzpd007d19dd5povvhmz",
"moleculeId": "vqp6awtess4dpcmiya1ztzxg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05688798;;389171\",\"rsmi\":\"Br[CH2:5][c:4]1[cH:3][cH:2][cH:1][cH:22][cH:21]1.[OH:6][CH2:7][C:8]1=[CH:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1>C1CCOC1.O.[HH].[Na+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][CH2:7][C:8]2=[CH:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "vqp6awtess4dpcmiya1ztzxg",
"inchikey": "OVMXYCKVPOFCEB-UHFFFAOYSA-N",
"smiles": "C1=C(COCc2ccccc2)CCN(Cc2ccccc2)C1"
},
"children": [
{
"id": "cmisbzzpe007f19ddpghngw6q",
"routeId": "cmisbzzpd007d19dd5povvhmz",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzzpe007e19ddv8b7z46q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzpe007g19ddu1nk2n6j",
"routeId": "cmisbzzpd007d19dd5povvhmz",
"moleculeId": "u9ddin69i1mxevqyxtdxdgjh",
"parentId": "cmisbzzpe007e19ddv8b7z46q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05688798;;389170\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1.[OH:1][CH2:2][c:3]1[cH:4][cH:5][n:6][cH:14][cH:15]1>CCO.CN(C)C=O.B.[Na+]>[OH:1][CH2:2][C:3]1=[CH:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14][CH2:15]1\"}",
"molecule": {
"id": "u9ddin69i1mxevqyxtdxdgjh",
"inchikey": "KWEISZMWJPDOFR-UHFFFAOYSA-N",
"smiles": "OCC1=CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisbzzpe007h19ddvdwf937o",
"routeId": "cmisbzzpd007d19dd5povvhmz",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisbzzpe007g19ddu1nk2n6j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"children": []
},
{
"id": "cmisbzzpe007i19ddg2leta9f",
"routeId": "cmisbzzpd007d19dd5povvhmz",
"moleculeId": "gg0f78g8cymrsg67cikf3ski",
"parentId": "cmisbzzpe007g19ddu1nk2n6j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gg0f78g8cymrsg67cikf3ski",
"inchikey": "PTMBWNZJOQBTBK-UHFFFAOYSA-N",
"smiles": "OCc1ccncc1"
},
"children": []
}
]
}
]
}
}