Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC[C@H]1CC[C@@H](C(O)CCc2ccccc2)CC1
InChiKey
MEUFIRNWQBYZHI-XYPWUTKMSA-N
Route Content Hash
8138fca2c9ac4ac9c81bff56fa8f562320f03e978331f8ea196680386fbf6708
Route Signature
dc8848a4a0bf03eb8c20b1bea4fc801b60c189d94aeeea0f15cd4d0d88111773
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04bf01693oddoc5f1cdz",
"signature": "dc8848a4a0bf03eb8c20b1bea4fc801b60c189d94aeeea0f15cd4d0d88111773",
"contentHash": "8138fca2c9ac4ac9c81bff56fa8f562320f03e978331f8ea196680386fbf6708",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisc04be01683oddlgp2ivck",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00005",
"moleculeId": "cdqeputu13a7s021vx7jmbpt",
"routeLength": 10,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "MEUFIRNWQBYZHI-XYPWUTKMSA-N",
"smiles": "NC[C@H]1CC[C@@H](C(O)CCc2ccccc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "cdqeputu13a7s021vx7jmbpt",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07452893B2;0342;867136\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH2:2][C@H:3]1[CH2:4][CH2:5][C@@H:6]([CH:7]([OH:8])[CH2:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:17][CH2:18]1>C1COCCO1.Cl.[Na+].O>[NH2:1][CH2:2][C@H:3]1[CH2:4][CH2:5][C@@H:6]([CH:7]([OH:8])[CH2:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
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},
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"metadata": "{\"ID\":\"US07452893B2;0340;867135\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@H:10]1[CH2:11][CH2:12][C@@H:13]([C:14](=[O:15])[CH2:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CCO.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@H:10]1[CH2:11][CH2:12][C@@H:13]([CH:14]([OH:15])[CH2:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
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"metadata": "{\"ID\":\"US07452893B2;0338;867134\",\"rsmi\":\"Br[Mg][CH2:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1.CON(C)[C:14]([C@H:13]1[CH2:12][CH2:11][C@@H:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:24]1)=[O:15]>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@H:10]1[CH2:11][CH2:12][C@@H:13]([C:14](=[O:15])[CH2:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
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},
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"metadata": "{\"ID\":\"US07452893B2;0334;867132\",\"rsmi\":\"CCCC[O:16][C:14]([C@H:13]1[CH2:12][CH2:11][C@@H:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:18][CH2:17]1)=[O:15]>CO.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@H:10]1[CH2:11][CH2:12][C@@H:13]([C:14](=[O:15])[OH:16])[CH2:17][CH2:18]1\"}",
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"metadata": "{\"ID\":\"US07452893B2;0331;867131\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20].[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[C@H:8]1[CH2:9][CH2:10][C@@H:11]([CH2:12][NH2:13])[CH2:21][CH2:22]1>ClCCl>[CH3:1][CH2:2][CH2:3][CH2:4][O:5][C:6](=[O:7])[C@H:8]1[CH2:9][CH2:10][C@@H:11]([CH2:12][NH:13][C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:21][CH2:22]1\"}",
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}