Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1
InChiKey
GYMPWAGJFJBOJS-UHFFFAOYSA-N
Route Content Hash
b23030a15c1ed79342c185c239f5c3791eb078852d0318854df3b06dc63756f8
Route Signature
7a9907beb16b756ad36e0d42903ec759fa7d8c29392abb729986c18fee52e26e
Synthesis route with 8 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc040p00393oddweu1n7vh",
"signature": "7a9907beb16b756ad36e0d42903ec759fa7d8c29392abb729986c18fee52e26e",
"contentHash": "b23030a15c1ed79342c185c239f5c3791eb078852d0318854df3b06dc63756f8",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisc040p00383oddrlkiyf27",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00020",
"moleculeId": "g3ogw7hrsothnzaompfy0ay2",
"routeLength": 8,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g3ogw7hrsothnzaompfy0ay2",
"inchikey": "GYMPWAGJFJBOJS-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "g3ogw7hrsothnzaompfy0ay2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08236950B2;0704;1216295\",\"rsmi\":\"C[O:37][C:35]([c:34]1[cH:33][cH:32][c:16]([S:17][c:18]2[cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30][cH:31]2)[c:15]([NH:14][c:13]2[c:7]3[cH:6][cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[cH:9][c:8]3[n:10][cH:11][n:12]2)[cH:38]1)=[O:36]>C1COCCO1.Cl.O.O.[Li+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[n:10][cH:11][n:12][c:13]2[NH:14][c:15]1[c:16]([S:17][c:18]2[cH:19][cH:20][c:21]([NH:22][C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30][cH:31]2)[cH:32][cH:33][c:34]([C:35](=[O:36])[OH:37])[cH:38]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US08236950B2;0696;1216289\",\"rsmi\":\"O=[CH:11][NH2:10].O[C:8]([c:7]1[cH:6][cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[cH:14][c:13]1[NH2:12])=[O:9]>>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[c:8](=[O:9])[nH:10][cH:11][n:12][c:13]2[cH:14]1\"}",
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"metadata": "{\"ID\":\"US08236950B2;0695;1216288\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][c:4]([CH:2]([CH3:1])[CH3:3])[cH:13][cH:12][c:8]1[C:9](=[O:10])[OH:11]>CO.[H][H].[Pd]>[CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][c:6]([NH2:7])[c:8]([C:9](=[O:10])[OH:11])[cH:12][cH:13]1\"}",
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}