Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CN2CCN(Cc3ccc(N)cn3)CC2(C)C)cc1
InChiKey
UFOWBCWMBKRWPO-UHFFFAOYSA-N
Route Content Hash
4512ae4e7b247e4ec2637c84fb0e88d01a51fb351b19c21c0f08c66f4008cb6d
Route Signature
33699e1d3798a949ed94fd523c7ee17a60c080d05861245a2b31987136baf190
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx0e01agzfddwaofangg",
"signature": "33699e1d3798a949ed94fd523c7ee17a60c080d05861245a2b31987136baf190",
"contentHash": "4512ae4e7b247e4ec2637c84fb0e88d01a51fb351b19c21c0f08c66f4008cb6d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g0801paboddw5c2upoq",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00374",
"moleculeId": "xvthoi246jfydlfg1qb27ipr",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xvthoi246jfydlfg1qb27ipr",
"inchikey": "UFOWBCWMBKRWPO-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN2CCN(Cc3ccc(N)cn3)CC2(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisbzx0e01ahzfddccv8oyqc",
"routeId": "cmisbzx0e01agzfddwaofangg",
"moleculeId": "xvthoi246jfydlfg1qb27ipr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08273882B2;0635;1233553\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[cH:15][cH:14][c:13]([CH2:12][N:11]2[CH2:10][CH2:9][N:8]([CH2:7][c:6]3[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:25][cH:24]3)[C:21]([CH3:22])([CH3:23])[CH2:20]2)[n:19][cH:18]1>C1CCOC1.CO.[Ni]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][cH:15][c:16]([NH2:17])[cH:18][n:19]3)[CH2:20][C:21]2([CH3:22])[CH3:23])[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "UFOWBCWMBKRWPO-UHFFFAOYSA-N",
"smiles": "COc1ccc(CN2CCN(Cc3ccc(N)cn3)CC2(C)C)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08273882B2;0636;1233554\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][c:13]1[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][NH:11][CH2:22][C:23]2([CH3:24])[CH3:25])[cH:26][cH:27]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][N:11]([CH2:12][c:13]3[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]3)[CH2:22][C:23]2([CH3:24])[CH3:25])[cH:26][cH:27]1\"}",
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"smiles": "COc1ccc(CN2CCN(Cc3ccc([N+](=O)[O-])cn3)CC2(C)C)cc1"
},
"children": [
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08273882B2;0613;1233543\",\"rsmi\":\"O=[C:12]1[NH:11][CH2:10][CH2:9][N:8]([CH2:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:17][cH:16]2)[C:13]1([CH3:14])[CH3:15]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][NH:11][CH2:12][C:13]2([CH3:14])[CH3:15])[cH:16][cH:17]1\"}",
"molecule": {
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"smiles": "COc1ccc(CN2CCNCC2(C)C)cc1"
},
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"metadata": "{\"ID\":\"US08273882B2;0614;1233544\",\"rsmi\":\"Br[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1.[NH:8]1[CH2:9][CH2:10][NH:11][C:12](=[O:13])[C:14]1([CH3:15])[CH3:16]>CCN(CC)CC.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][N:8]2[CH2:9][CH2:10][NH:11][C:12](=[O:13])[C:14]2([CH3:15])[CH3:16])[cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "COc1ccc(CN2CCNC(=O)C2(C)C)cc1"
},
"children": [
{
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"molecule": {
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"inchikey": "ZBFIRYWCOIYJDA-UHFFFAOYSA-N",
"smiles": "CC1(C)NCCN=C1O"
},
"children": []
},
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "GIGRWGTZFONRKA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CBr)cc1"
},
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}
]
}
]
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08273882B2;0637;1233555\",\"rsmi\":\"CS(=O)(=O)O[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][c:7]1[n:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][c:7]1[n:8][cH:9][c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "CS(=O)(=O)OCc1ccc([N+](=O)[O-])cn1"
},
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{
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"molecule": {
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"smiles": "CS(=O)(=O)OS(C)(=O)=O"
},
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},
{
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"metadata": "{\"ID\":\"US08273882B2;0638;1233556\",\"rsmi\":\"CCO[C:8]([c:7]1[n:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:11][cH:10]1)=[O:9]>CC(C)C[Al+]CC(C)C.ClCCl.[HH]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]([CH2:8][OH:9])[cH:10][cH:11]1\"}",
"molecule": {
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"smiles": "O=[N+]([O-])c1ccc(CO)nc1"
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"children": [
{
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"metadata": "{\"ID\":\"US08273882B2;0430;1233477\",\"rsmi\":\"O[C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1.[CH3:1][CH2:2][OH:3]>CCOC(C)=O.O=C(O)O.O=S(=O)(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
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]
}
]
}
}