Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1
InChiKey
WCCAADRITZCOPE-AWEZNQCLSA-N
Route Content Hash
c26e4e311688b2889399ffbfc2bdcb87eb4702211659ee03779b4834b5946817
Route Signature
d052a6cd0cc532b0213803041368e7d74fe6c6f230019693306b83ac8fb774da
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": "cmisc046m00o53oddtbloqm88",
"signature": "d052a6cd0cc532b0213803041368e7d74fe6c6f230019693306b83ac8fb774da",
"contentHash": "c26e4e311688b2889399ffbfc2bdcb87eb4702211659ee03779b4834b5946817",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc046m00o43oddohewsgev",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00045",
"moleculeId": "gjh3gcos4nw1jkzx94ieyyb2",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "WCCAADRITZCOPE-AWEZNQCLSA-N",
"smiles": "CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "gjh3gcos4nw1jkzx94ieyyb2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080039517A1;0101;546708\",\"rsmi\":\"O=[N+]([O-])c1ccccc1S(=O)(=O)[N:3]([CH2:2][CH3:1])[CH2:4][C@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][c:15]1[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1>CN(C)C=O.O.O=C(O)O.Sc1ccccc1.[K+].[K+]>[CH3:1][CH2:2][NH:3][CH2:4][C@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][c:15]1[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1\"}",
"molecule": {
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"smiles": "CCNC[C@H](CC(=O)OC(C)(C)C)Nc1ccc(C#N)c(Cl)c1"
},
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{
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"metadata": "{\"ID\":\"US20080039517A1;0100;546707\",\"rsmi\":\"I[CH2:2][CH3:1].[NH:3]([CH2:4][C@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][c:15]1[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1)[S:24](=[O:25])(=[O:26])[c:27]1[c:28]([N+:29](=[O:30])[O-:31])[cH:32][cH:33][cH:34][cH:35]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][C@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][c:15]1[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1)[S:24](=[O:25])(=[O:26])[c:27]1[c:28]([N+:29](=[O:30])[O-:31])[cH:32][cH:33][cH:34][cH:35]1\"}",
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"inchikey": "IQSWDESZNKDMRJ-SFHVURJKSA-N",
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},
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"metadata": "{\"ID\":\"US20080039517A1;0077;546694\",\"rsmi\":\"Cl[S:12](=[O:13])(=[O:14])[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][cH:22][cH:23]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][NH2:11])[NH:24][c:25]1[cH:26][c:27]([Cl:28])[c:29]([C:30]#[N:31])[cH:32][cH:33]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][NH:11][S:12](=[O:13])(=[O:14])[c:15]1[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][cH:22][cH:23]1)[NH:24][c:25]1[cH:26][c:27]([Cl:28])[c:29]([C:30]#[N:31])[cH:32][cH:33]1\"}",
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"metadata": "{\"ID\":\"US20080039517A1;0076;546693\",\"rsmi\":\"[N-]=[N+]=[N:11][CH2:10][C@H:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][cH:21]1>CCO.O=[Pt]=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][NH2:11])[NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][cH:21]1\"}",
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},
"children": [
{
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"metadata": "{\"ID\":\"US20080039517A1;0075;546692\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:10][C@H:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[NH:14][c:15]2[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]2)cc1.[N-:11]=[N+:12]=[N-:13]>CN(C)C=O.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][C@@H:9]([CH2:10][N:11]=[N+:12]=[N-:13])[NH:14][c:15]1[cH:16][c:17]([Cl:18])[c:19]([C:20]#[N:21])[cH:22][cH:23]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20080039517A1;0074;546691\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:31][cH:30]1)(=[O:7])=[O:8].[OH:9][CH2:10][C@H:11]([CH2:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[NH:20][c:21]1[cH:22][c:23]([Cl:24])[c:25]([C:26]#[N:27])[cH:28][cH:29]1>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][C@H:11]([CH2:12][C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[NH:20][c:21]2[cH:22][c:23]([Cl:24])[c:25]([C:26]#[N:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
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{
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}