Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1cnn(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)c1
InChiKey
LBONQTMURWCIQJ-UHFFFAOYSA-N
Route Content Hash
c57e90d7dece4b30d99e23de4eec156b561261db79bc4efb6322da546a8c3fa4
Route Signature
b54d647bb63448d4fadf8408b03719127fac7d549beb11564f33b228b10a3687
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00lb03mf19dd81ovsj6o",
"signature": "b54d647bb63448d4fadf8408b03719127fac7d549beb11564f33b228b10a3687",
"contentHash": "c57e90d7dece4b30d99e23de4eec156b561261db79bc4efb6322da546a8c3fa4",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00lb03me19ddo29zxqb1",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01596",
"moleculeId": "s9bzighj9r83obxnrmiao4jn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "LBONQTMURWCIQJ-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cnn(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "s9bzighj9r83obxnrmiao4jn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100113776A1;0295;875230\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[cH:5][n:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][N:15]([CH:16]4[CH2:17][CH2:18][CH2:19]4)[CH2:20][CH2:21]3)[cH:22][cH:23]2)[n:24][cH:25]1.[NH3:1]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)O.On1nnc2ccccc21.[Na+]>[NH2:1][C:2](=[O:3])[c:4]1[cH:5][n:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][CH:12]3[CH2:13][CH2:14][N:15]([CH:16]4[CH2:17][CH2:18][CH2:19]4)[CH2:20][CH2:21]3)[cH:22][cH:23]2)[n:24][cH:25]1\"}",
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},
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{
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},
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},
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{
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},
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},
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"metadata": "{\"ID\":\"US20100113776A1;0213;875221\",\"rsmi\":\"O[c:13]1[cH:14][cH:15][c:16]([I:17])[cH:18][cH:19]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:20][CH2:21]1>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][cH:15][c:16]([I:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
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{
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}
}