Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O
InChiKey
HRPZFXIQLCUONM-UHFFFAOYSA-N
Route Content Hash
95123a4edcd2425dcb8b4174a16c5ff9aa55b25a0c553b930aa0658e41561606
Route Signature
c576e8459b7c36ff434cdc860d09ca6b841857735faebf507c6b93ced539da8b
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc042100793oddcbjyo48h",
"signature": "c576e8459b7c36ff434cdc860d09ca6b841857735faebf507c6b93ced539da8b",
"contentHash": "95123a4edcd2425dcb8b4174a16c5ff9aa55b25a0c553b930aa0658e41561606",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc042100783oddldk05knr",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00059",
"moleculeId": "n3e3a03yahdxf8ezgbrjvw76",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "HRPZFXIQLCUONM-UHFFFAOYSA-N",
"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "n3e3a03yahdxf8ezgbrjvw76",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120277430A1;2629;1295457\",\"rsmi\":\"CO[CH:24](OC)N(C)C.O=[C:22]([c:21]1[n:20][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]([F:18])[cH:19]2)[cH:4][c:3]([O:2][CH3:1])[c:33]1=[O:34])[CH3:23].[NH2:25][NH:26][c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CCOC(C)=O>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]([F:18])[cH:19]2)[n:20][c:21](-[c:22]2[cH:23][cH:24][n:25][n:26]2-[c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[c:33]1=[O:34]\"}",
"molecule": {
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"smiles": "COc1cn(-c2cc(F)c(N3CCOCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O"
},
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{
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},
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{
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"metadata": "{\"ID\":\"US20120277430A1;2045;1295313\",\"rsmi\":\"CON(C)[C:22]([c:21]1[n:20][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]([F:18])[cH:19]2)[cH:4][c:3]([O:2][CH3:1])[c:25]1=[O:26])=[O:24].[Mg+][CH3:23]>C1CCOC1.Br>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]([F:18])[cH:19]2)[n:20][c:21]([C:22]([CH3:23])=[O:24])[c:25]1=[O:26]\"}",
"molecule": {
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},
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},
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{
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"metadata": "{\"ID\":\"US20120277430A1;2041;1295311\",\"rsmi\":\"C[O:24][C:22]([c:21]1[n:20][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]([F:18])[cH:19]2)[cH:4][c:3]([O:2][CH3:1])[c:25]1=[O:26])=[O:23]>CCO.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([N:11]3[CH2:12][CH2:13][O:14][CH2:15][CH2:16]3)[c:17]([F:18])[cH:19]2)[n:20][c:21]([C:22](=[O:23])[OH:24])[c:25]1=[O:26]\"}",
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},
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"metadata": "{\"ID\":\"US20120277430A1;2039;1295310\",\"rsmi\":\"CO[CH:22](OC)N(C)C.[CH3:1][O:2][C:3](=[O:4])[C:5](=[N:6][NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[c:19]([F:20])[cH:21]1)[C:26]([CH2:23][O:24][CH3:25])=[O:27]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[c:9]([F:10])[cH:11][c:12]([N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[c:19]([F:20])[cH:21]2)[cH:22][c:23]([O:24][CH3:25])[c:26]1=[O:27]\"}",
"molecule": {
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{
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}