Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F
InChiKey
HOJMCBMXHWZNKX-UHFFFAOYSA-N
Route Content Hash
11c0f0859b7206dc67d4bf5df0b5ada3ec5bb92801a8ec2526669307d3b7f162
Route Signature
57a7b76bacebd20f83d44329061252cc7204cddd0b035796b8ba0d48db08ecd1
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": "cmisc0akj02il7qddji8h5nv7",
"signature": "57a7b76bacebd20f83d44329061252cc7204cddd0b035796b8ba0d48db08ecd1",
"contentHash": "11c0f0859b7206dc67d4bf5df0b5ada3ec5bb92801a8ec2526669307d3b7f162",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0akj02ik7qdd6bqtmffr",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01967",
"moleculeId": "o2j4ut4cobn1w2rdyygclyfs",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o2j4ut4cobn1w2rdyygclyfs",
"inchikey": "HOJMCBMXHWZNKX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0akk02im7qddbqf5gqsm",
"routeId": "cmisc0akj02il7qddji8h5nv7",
"moleculeId": "o2j4ut4cobn1w2rdyygclyfs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05387603;;308884\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([O:11][CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][O:8][c:9]1[c:10]([O:11][CH2:12][C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "o2j4ut4cobn1w2rdyygclyfs",
"inchikey": "HOJMCBMXHWZNKX-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc0akk02io7qddq7rrztsk",
"routeId": "cmisc0akj02il7qddji8h5nv7",
"moleculeId": "h6wexgv5qp42b13zrw49qe0u",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05387603;;308883\",\"rsmi\":\"CCO[C:2](=[O:1])[CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15][cH:16]1>C1CCOC1.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[OH:1][CH2:2][CH2:3][O:4][c:5]1[c:6]([O:7][CH2:8][C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "h6wexgv5qp42b13zrw49qe0u",
"inchikey": "XUQLAUDPJQVGNN-UHFFFAOYSA-N",
"smiles": "OCCOc1ccccc1OCC(F)(F)F"
},
"children": [
{
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"routeId": "cmisc0akj02il7qddji8h5nv7",
"moleculeId": "ir9hfpubbmp0xq3xvyd0hbgd",
"parentId": "cmisc0akk02io7qddq7rrztsk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05387603;;308882\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][cH:19]1>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([O:10][CH2:11][C:12]([F:13])([F:14])[F:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "SGBYKGHECSAYJU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccccc1OCC(F)(F)F"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CCOC(=O)CBr"
},
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},
{
"id": "cmisc0akk02ir7qddm72ppini",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05387603;;308880\",\"rsmi\":\"C[O:1][c:2]1[c:3]([O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1>BrB(Br)Br.ClCCl.O=C(O)O.[Na+]>[OH:1][c:2]1[c:3]([O:4][CH2:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "VDWGLBLCECKXRU-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1OCC(F)(F)F"
},
"children": [
{
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"routeId": "cmisc0akj02il7qddji8h5nv7",
"moleculeId": "ox8ozmvbu2866su6vxlyg3m3",
"parentId": "cmisc0akk02ir7qddm72ppini",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05387603;;308879\",\"rsmi\":\"I[CH2:6][C:7]([F:8])([F:9])[F:10].[CH3:1][O:2][c:3]1[c:4]([OH:5])[cH:11][cH:12][cH:13][cH:14]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "GGHKOUKNEONUKL-UHFFFAOYSA-N",
"smiles": "COc1ccccc1OCC(F)(F)F"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "LHGVFZTZFXWLCP-UHFFFAOYSA-N",
"smiles": "COc1ccccc1O"
},
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},
{
"id": "cmisc0akl02iu7qddn0bxgx76",
"routeId": "cmisc0akj02il7qddji8h5nv7",
"moleculeId": "ba2o9qn66hd5et0mm07pxjm6",
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"molecule": {
"id": "ba2o9qn66hd5et0mm07pxjm6",
"inchikey": "RKOUFQLNMRAACI-UHFFFAOYSA-N",
"smiles": "FC(F)(F)CI"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}