Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1
InChiKey
AFRACSHZDKQKPD-UHFFFAOYSA-N
Route Content Hash
e116c32bde55bce1ff6f28812bc99a877abc44aaa520a9f68595aa0e2ca2eacb
Route Signature
a51aa60ad9517d78518290794e718a0265e8d953decc2ca38e6c1835f8c05ea0
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
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"contentHash": "e116c32bde55bce1ff6f28812bc99a877abc44aaa520a9f68595aa0e2ca2eacb",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc04aj012y3oddwjnl5enj",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00040",
"moleculeId": "e9aayo5wzjrqfc4woo9ikrpa",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"smiles": "CN(C)Cc1cncc(-c2cc3c(I)n[nH]c3cc2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
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"metadata": "{\"ID\":\"US20160090380A1;1160;1857591\",\"rsmi\":\"I[I:16].[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][cH:15][c:17]3[cH:18]2)[cH:19][n:20][cH:21]1>CN(C)C=O.[K+].O>[CH3:1][N:2]([CH3:3])[CH2:4][c:5]1[cH:6][c:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]3[nH:13][n:14][c:15]([I:16])[c:17]3[cH:18]2)[cH:19][n:20][cH:21]1\"}",
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{
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