Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(c1cccc2c1CCCCC(C)c1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1
InChiKey
WVMFRSBONSPLKN-UHFFFAOYSA-N
Route Content Hash
bcff134305ffa44aa7853db900f412834e6b97ea366d5802c9f59e948135714c
Route Signature
ced26551d6e3988b09c5d4c1de3d15ef7840040d6455cbfd441fd63115595886
Synthesis route with 9 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04a0010d3oddd6bn7zsq",
"signature": "ced26551d6e3988b09c5d4c1de3d15ef7840040d6455cbfd441fd63115595886",
"contentHash": "bcff134305ffa44aa7853db900f412834e6b97ea366d5802c9f59e948135714c",
"length": 9,
"isConvergent": true
},
"target": {
"id": "cmisc049z010c3odd8hj6xy1i",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00007",
"moleculeId": "bhauyd1w0zweocie3ai0w7u3",
"routeLength": 9,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "bhauyd1w0zweocie3ai0w7u3",
"inchikey": "WVMFRSBONSPLKN-UHFFFAOYSA-N",
"smiles": "CCN(c1cccc2c1CCCCC(C)c1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc04a1010e3oddnp2x9l73",
"routeId": "cmisc04a0010d3oddd6bn7zsq",
"moleculeId": "bhauyd1w0zweocie3ai0w7u3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160122342A1;0590;1873442\",\"rsmi\":\"[CH3:1][CH2:2][N:3]([c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH:11]=[CH:12][CH2:13][CH:14]([CH3:15])[c:16]1[c:17]([c:22](=[O:23])[nH:24][c:25]([CH3:26])[cH:27]1)[CH2:18][NH:19][C:20]2=[O:21])[CH:28]1[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1>CO.[Pd]>[CH3:1][CH2:2][N:3]([c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH:14]([CH3:15])[c:16]1[c:17]([c:22](=[O:23])[nH:24][c:25]([CH3:26])[cH:27]1)[CH2:18][NH:19][C:20]2=[O:21])[CH:28]1[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1\"}",
"molecule": {
"id": "bhauyd1w0zweocie3ai0w7u3",
"inchikey": "WVMFRSBONSPLKN-UHFFFAOYSA-N",
"smiles": "CCN(c1cccc2c1CCCCC(C)c1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160122342A1;0586;1873440\",\"rsmi\":\"C[O:23][c:22]1[c:17]2[c:16]([cH:27][c:25]([CH3:26])[n:24]1)[CH:14]([CH3:15])[CH2:13][CH:12]=[CH:11][CH2:10][c:9]1[c:4]([N:3]([CH2:2][CH3:1])[CH:28]3[CH2:29][CH2:30][O:31][CH2:32][CH2:33]3)[cH:5][cH:6][cH:7][c:8]1[C:20](=[O:21])[NH:19][CH2:18]2>C1COCCO1.CO.Cl>[CH3:1][CH2:2][N:3]([c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH:11]=[CH:12][CH2:13][CH:14]([CH3:15])[c:16]1[c:17]([c:22](=[O:23])[nH:24][c:25]([CH3:26])[cH:27]1)[CH2:18][NH:19][C:20]2=[O:21])[CH:28]1[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1\"}",
"molecule": {
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"smiles": "CCN(c1cccc2c1CC=CCC(C)c1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160122342A1;0583;1873439\",\"rsmi\":\"C=[CH:11][CH2:10][c:9]1[c:4]([N:3]([CH2:2][CH3:1])[CH:29]2[CH2:30][CH2:31][O:32][CH2:33][CH2:34]2)[cH:5][cH:6][cH:7][c:8]1[C:20]([NH:19][CH2:18][c:17]1[c:16]([CH:14]([CH2:13][CH:12]=C)[CH3:15])[cH:28][c:26]([CH3:27])[n:25][c:22]1[O:23][CH3:24])=[O:21]>Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)(=Cc2ccccc2)[PH](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c(C)c1.ClCCl>[CH3:1][CH2:2][N:3]([c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH:11]=[CH:12][CH2:13][CH:14]([CH3:15])[c:16]1[c:17]([c:22]([O:23][CH3:24])[n:25][c:26]([CH3:27])[cH:28]1)[CH2:18][NH:19][C:20]2=[O:21])[CH:29]1[CH2:30][CH2:31][O:32][CH2:33][CH2:34]1\"}",
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},
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{
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"metadata": "{\"ID\":\"US20160122342A1;0581;1873438\",\"rsmi\":\"O[C:6]([c:5]1[c:4]([CH2:3][CH:2]=[CH2:1])[c:27]([N:28]([CH2:29][CH3:30])[CH:31]2[CH2:32][CH2:33][O:34][CH2:35][CH2:36]2)[cH:26][cH:25][cH:24]1)=[O:7].[NH2:8][CH2:9][c:10]1[c:11]([CH:12]([CH3:13])[CH2:14][CH:15]=[CH2:16])[cH:17][c:18]([CH3:19])[n:20][c:21]1[O:22][CH3:23]>CN1CCOCC1.ClCCCl.ClCCl.On1nnc2cccnc21>[CH2:1]=[CH:2][CH2:3][c:4]1[c:5]([C:6](=[O:7])[NH:8][CH2:9][c:10]2[c:11]([CH:12]([CH3:13])[CH2:14][CH:15]=[CH2:16])[cH:17][c:18]([CH3:19])[n:20][c:21]2[O:22][CH3:23])[cH:24][cH:25][cH:26][c:27]1[N:28]([CH2:29][CH3:30])[CH:31]1[CH2:32][CH2:33][O:34][CH2:35][CH2:36]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20160122342A1;0579;1873437\",\"rsmi\":\"[CH2:1]=[CH:2][CH2:3][CH:4]([CH3:5])[c:6]1[c:7]([C:8]#[N:9])[c:10]([O:11][CH3:12])[n:13][c:14]([CH3:15])[cH:16]1>CCOCC.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH2:1]=[CH:2][CH2:3][CH:4]([CH3:5])[c:6]1[c:7]([CH2:8][NH2:9])[c:10]([O:11][CH3:12])[n:13][c:14]([CH3:15])[cH:16]1\"}",
"molecule": {
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{
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{
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}