Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1
InChiKey
UOUBDGMMLCWMFX-UHFFFAOYSA-N
Route Content Hash
33c6d6b8ab1e3ccdd839a4f6d41f33e937629d435e37a6f641054e0b9e10981b
Route Signature
be0aa5845c13c97b00e586250d3cdccd4ff041520d90ee3b3454e7078433a7ea
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": "cmisbzzo1003519dd2i0xwwpe",
"signature": "be0aa5845c13c97b00e586250d3cdccd4ff041520d90ee3b3454e7078433a7ea",
"contentHash": "33c6d6b8ab1e3ccdd839a4f6d41f33e937629d435e37a6f641054e0b9e10981b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cp20020a8dd7ldjvnir",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-08793",
"moleculeId": "ryj88tuc03wq0zoqth32602c",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ryj88tuc03wq0zoqth32602c",
"inchikey": "UOUBDGMMLCWMFX-UHFFFAOYSA-N",
"smiles": "c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzo1003619ddz6the4t9",
"routeId": "cmisbzzo1003519dd2i0xwwpe",
"moleculeId": "ryj88tuc03wq0zoqth32602c",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009703A1;0394;1817963\",\"rsmi\":\"Cl[CH2:9][CH2:10][CH2:11][CH2:12][n:13]1[cH:14][n:15][c:16]2[c:17]1[cH:18][cH:19][cH:20][cH:21]2.[cH:1]1[cH:2][n:3][c:4]([CH:5]2[CH2:6][CH2:7][NH:8][CH2:22][CH2:23]2)[n:24][cH:25]1>CC#N.CCN(C(C)C)C(C)C.I.[K+]>[cH:1]1[cH:2][n:3][c:4]([CH:5]2[CH2:6][CH2:7][N:8]([CH2:9][CH2:10][CH2:11][CH2:12][n:13]3[cH:14][n:15][c:16]4[c:17]3[cH:18][cH:19][cH:20][cH:21]4)[CH2:22][CH2:23]2)[n:24][cH:25]1\"}",
"molecule": {
"id": "ryj88tuc03wq0zoqth32602c",
"inchikey": "UOUBDGMMLCWMFX-UHFFFAOYSA-N",
"smiles": "c1cnc(C2CCN(CCCCn3cnc4ccccc43)CC2)nc1"
},
"children": [
{
"id": "cmisbzzo1003719dduf7pb4ge",
"routeId": "cmisbzzo1003519dd2i0xwwpe",
"moleculeId": "xhsq1bb7rxuw4dmt3v38uhal",
"parentId": "cmisbzzo1003619ddz6the4t9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009703A1;0333;1817943\",\"rsmi\":\"Br[CH2:5][CH2:4][CH2:3][CH2:2][Cl:1].[nH:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2>CCCC[N+](CCCC)(CCCC)CCCC.Br.[Na+].O>[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[cH:7][n:8][c:9]2[c:10]1[cH:11][cH:12][cH:13][cH:14]2\"}",
"molecule": {
"id": "xhsq1bb7rxuw4dmt3v38uhal",
"inchikey": "CRLDYDFRKDTPNY-UHFFFAOYSA-N",
"smiles": "ClCCCCn1cnc2ccccc21"
},
"children": [
{
"id": "cmisbzzo2003919dda6jgrh7z",
"routeId": "cmisbzzo1003519dd2i0xwwpe",
"moleculeId": "xiz0ahodkqtblrnzirhhg49e",
"parentId": "cmisbzzo1003719dduf7pb4ge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xiz0ahodkqtblrnzirhhg49e",
"inchikey": "NIDSRGCVYOEDFW-UHFFFAOYSA-N",
"smiles": "ClCCCCBr"
},
"children": []
},
{
"id": "cmisbzzo2003a19ddkf9sld4j",
"routeId": "cmisbzzo1003519dd2i0xwwpe",
"moleculeId": "et3vdwipuzh5ioobb2o0nd53",
"parentId": "cmisbzzo1003719dduf7pb4ge",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "et3vdwipuzh5ioobb2o0nd53",
"inchikey": "HYZJCKYKOHLVJF-UHFFFAOYSA-N",
"smiles": "c1ccc2[nH]cnc2c1"
},
"children": []
}
]
},
{
"id": "cmisbzzo1003819ddbyble7t5",
"routeId": "cmisbzzo1003519dd2i0xwwpe",
"moleculeId": "akl2bwyej7e6ycw03dixvd6s",
"parentId": "cmisbzzo1003619ddz6the4t9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akl2bwyej7e6ycw03dixvd6s",
"inchikey": "OLYYSYUUMYTBLJ-UHFFFAOYSA-N",
"smiles": "c1cnc(C2CCNCC2)nc1"
},
"children": []
}
]
}
}