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 Signature
7a9907beb16b756ad36e0d42903ec759fa7d8c29392abb729986c18fee52e26e
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc040p00393oddweu1n7vh",
"signature": "7a9907beb16b756ad36e0d42903ec759fa7d8c29392abb729986c18fee52e26e",
"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": {
"id": "cmisc040q003a3oddxh5zputi",
"routeId": "cmisc040p00393oddweu1n7vh",
"moleculeId": "g3ogw7hrsothnzaompfy0ay2",
"parentId": null,
"reactionStepId": "fachklngshrga2zz8aj00zwn",
"isLeaf": false,
"molecule": {
"id": "g3ogw7hrsothnzaompfy0ay2",
"inchikey": "GYMPWAGJFJBOJS-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(Nc3cc(C(=O)O)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1"
},
"reactionStep": {
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"reactionHash": "51b337e6bfdaec54e1e705b0147bd63cd00cdb5062f1f9cc4ccf5db5f6ff88a6",
"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\"}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "HIQZZBJJAAGMDT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Sc2ccc(NC(=O)OC(C)(C)C)cc2)c(Nc2ncnc3cc(C(C)C)ccc23)c1"
},
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},
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},
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"smiles": "CC(C)c1ccc2c(=O)[nH]cnc2c1"
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},
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"molecule": {
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"smiles": "CC(C)c1ccc(C(=O)O)c(N)c1"
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},
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{
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}
}