Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1
InChiKey
QHZBTYDOYSICAZ-UHFFFAOYSA-N
Route Content Hash
f362b7c235127f25b07475029936392f58bd71e2fa0cef7e2b2dfe3d85d69053
Route Signature
53fcd662a6c6018139929cc27bb7290778bcf5e9185c0ee2ac39a88c0f2e2013
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00h2035g19ddtkrq8nlx",
"signature": "53fcd662a6c6018139929cc27bb7290778bcf5e9185c0ee2ac39a88c0f2e2013",
"contentHash": "f362b7c235127f25b07475029936392f58bd71e2fa0cef7e2b2dfe3d85d69053",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6y021qa8ddkl0mnz9h",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02414",
"moleculeId": "ay2n0jnew92e3blyzeq4zzz9",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ay2n0jnew92e3blyzeq4zzz9",
"inchikey": "QHZBTYDOYSICAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00h3035h19dd7tfuliwx",
"routeId": "cmisc00h2035g19ddtkrq8nlx",
"moleculeId": "ay2n0jnew92e3blyzeq4zzz9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0664;920160\",\"rsmi\":\"CCO[C:13]([CH2:12][CH2:11][N:10]([c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:21][cH:20]1)[C:18]([CH2:15][C:16]#[N:17])=[O:19])=[O:14]>C1=NCCCN(C2CCCCCCCCCC2)CCCCC1.CO>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][CH2:12][C:13]([OH:14])=[C:15]([C:16]#[N:17])[C:18]2=[O:19])[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "QHZBTYDOYSICAZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(N2CCC(O)=C(C#N)C2=O)cc1"
},
"children": [
{
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"parentId": "cmisc00h3035h19dd7tfuliwx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0663;920159\",\"rsmi\":\"O[C:9](=[O:10])[CH2:11][C:12]#[N:13].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:14]1[cH:15][cH:16][c:17]([S:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1>CC(C)N=C=NC(C)C.CN(C)C=O.CN(C)c1ccncc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][C:12]#[N:13])[c:14]1[cH:15][cH:16][c:17]([S:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "RSTWRNQJBDTXKE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN(C(=O)CC#N)c1ccc(SC(C)(C)C)cc1"
},
"children": [
{
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"parentId": "cmisc00h3035i19dd1sytt3ib",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197591A1;0661;920158\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7].[NH2:8][c:9]1[cH:10][cH:11][c:12]([S:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1>CCN(CC)CC.CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][c:9]1[cH:10][cH:11][c:12]([S:13][C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "BODDXETVONROJG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNc1ccc(SC(C)(C)C)cc1"
},
"children": [
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"molecule": {
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"smiles": "C=CC(=O)OCC"
},
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{
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"metadata": "{\"ID\":\"US20100197591A1;0659;920157\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][cH:7][c:6]([S:5][C:2]([CH3:1])([CH3:3])[CH3:4])[cH:12][cH:11]1>CCO.Cl.O.[Na+].O.[Sn]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "RIVJAEWJKBJWRF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc(N)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20100197591A1;0656;920156\",\"rsmi\":\"F[c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1.[CH3:1][C:2]([CH3:3])([CH3:4])[SH:5]>CN(C)C=O.O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[S:5][c:6]1[cH:7][cH:8][c:9]([N+:10](=[O:11])[O-:12])[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "XDUPGYBBARIWPQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Sc1ccc([N+](=O)[O-])cc1"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)S"
},
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{
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"molecule": {
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"inchikey": "WFQDTOYDVUWQMS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1"
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}
]
}
]
}
]
},
{
"id": "cmisc00h3035k19ddwmzy2ycb",
"routeId": "cmisc00h2035g19ddtkrq8nlx",
"moleculeId": "zcd0imvl7zj8et3u56ly3j1d",
"parentId": "cmisc00h3035i19dd1sytt3ib",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "MLIREBYILWEBDM-UHFFFAOYSA-N",
"smiles": "N#CCC(=O)O"
},
"children": []
}
]
}
]
}
}