Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1
InChiKey
GFDYBTKFCSJSMR-UHFFFAOYSA-N
Route Content Hash
6e59b05617e9230a537be980ac2c3c0183040efef8d77e58c8a3a99c749f6033
Route Signature
04e8b167347063c95b3b9dbf326e6b65d3d93bc0376a81e73e3a199bf84f916b
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b3h04m87qddiqqr014p",
"signature": "04e8b167347063c95b3b9dbf326e6b65d3d93bc0376a81e73e3a199bf84f916b",
"contentHash": "6e59b05617e9230a537be980ac2c3c0183040efef8d77e58c8a3a99c749f6033",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b3g04m77qdd1k0y7kz7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01251",
"moleculeId": "lflm4htk7m1i9wsbnc6yfcb4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "GFDYBTKFCSJSMR-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "lflm4htk7m1i9wsbnc6yfcb4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06509328B1;;589638\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:7][c:8]1[c:9]([NH:23][C:24](=[O:25])[CH2:26][C:6](=O)[c:5]2[cH:4][c:3]([C:2]#[N:1])[cH:29][cH:28][cH:27]2)[cH:10][c:11]([C:12]#[C:13][c:14]2[c:15]([F:16])[cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22]1>ClCCl.O=C(O)C(F)(F)F>[N:1]#[C:2][c:3]1[cH:4][c:5]([C:6]2=[N:7][c:8]3[c:9]([cH:10][c:11]([C:12]#[C:13][c:14]4[c:15]([F:16])[cH:17][cH:18][cH:19][cH:20]4)[cH:21][cH:22]3)[NH:23][C:24](=[O:25])[CH2:26]2)[cH:27][cH:28][cH:29]1\"}",
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},
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"molecule": {
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"molecule": {
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}