Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(=O)c1ccc(Br)c(C)c1F
InChiKey
PJWJDJBGMCUDOV-UHFFFAOYSA-N
Route Content Hash
b9679516ce1fe3ec907d9defb04fa52fa1e74313a6d4974bbbcb6084ce858509
Route Signature
f67d41156438c799556cfddcee7120e11e64e5f299979210e9e442315f4880b1
Synthesis route with 5 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0agj02397qdduk89jnma",
"signature": "f67d41156438c799556cfddcee7120e11e64e5f299979210e9e442315f4880b1",
"contentHash": "b9679516ce1fe3ec907d9defb04fa52fa1e74313a6d4974bbbcb6084ce858509",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0agj02387qdduhe1wo4t",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00884",
"moleculeId": "k4h6lxblv5ige9sma1kvo7mg",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k4h6lxblv5ige9sma1kvo7mg",
"inchikey": "PJWJDJBGMCUDOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccc(Br)c(C)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0agj023a7qddhjtz6ucc",
"routeId": "cmisc0agj02397qdduk89jnma",
"moleculeId": "k4h6lxblv5ige9sma1kvo7mg",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06025370;;465514\",\"rsmi\":\"O=C(O)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O[C:7](=[O:8])[c:9]1[c:10]([F:11])[c:12]([CH3:13])[c:14]([Br:15])[cH:16][cH:17]1>C1CCOC1.CCOC(=O)CC(=O)O.Cc1ccccc1.Cl.O.[Mg+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[c:9]1[c:10]([F:11])[c:12]([CH3:13])[c:14]([Br:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "k4h6lxblv5ige9sma1kvo7mg",
"inchikey": "PJWJDJBGMCUDOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)c1ccc(Br)c(C)c1F"
},
"children": [
{
"id": "cmisc0agk023b7qddqcnoeqey",
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"parentId": "cmisc0agj023a7qddhjtz6ucc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p8c1ry08lr451cjmvp1g34ou",
"inchikey": "HGINADPHJQTSKN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc0agk023c7qddi8vr4ntg",
"routeId": "cmisc0agj02397qdduk89jnma",
"moleculeId": "ttyddc3xt2i99nqrs9n2adih",
"parentId": "cmisc0agj023a7qddhjtz6ucc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06025370;;465513\",\"rsmi\":\"N[c:3]1[c:2]([CH3:1])[c:11]([F:12])[c:7]([C:8](=[O:9])[OH:10])[cH:6][cH:5]1.[BrH:4]>Cc1ccccc1.O.O=NO.[Na+]>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]1[F:12]\"}",
"molecule": {
"id": "ttyddc3xt2i99nqrs9n2adih",
"inchikey": "PIMDCUNZRUXGME-UHFFFAOYSA-N",
"smiles": "Cc1c(Br)ccc(C(=O)O)c1F"
},
"children": [
{
"id": "cmisc0agk023d7qdduh3cwv5o",
"routeId": "cmisc0agj02397qdduk89jnma",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc0agk023c7qddi8vr4ntg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc0agk023e7qddox8hvubj",
"routeId": "cmisc0agj02397qdduk89jnma",
"moleculeId": "i0ddafiw5xg36s3y0corxcwp",
"parentId": "cmisc0agk023c7qddi8vr4ntg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06025370;;465512\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[cH:6][cH:5][c:3]([NH2:4])[c:2]([CH3:1])[c:11]1[F:12])=[O:9]>CCO.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]1[F:12]\"}",
"molecule": {
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"inchikey": "ODKRCZFHARCFGI-UHFFFAOYSA-N",
"smiles": "Cc1c(N)ccc(C(=O)O)c1F"
},
"children": [
{
"id": "cmisc0agk023f7qddqxthdv53",
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"moleculeId": "lcbgrk1gdzz9mpzxmijqcudh",
"parentId": "cmisc0agk023e7qddox8hvubj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06025370;;465511\",\"rsmi\":\"[N-]=[N+]=[N:12][c:11]1[c:9]([CH3:10])[c:7]([F:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:14][cH:13]1>C.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[c:9]([CH3:10])[c:11]([NH2:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "lcbgrk1gdzz9mpzxmijqcudh",
"inchikey": "NRAJWJYFZLNRMQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(N)c(C)c1F"
},
"children": [
{
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"moleculeId": "ie34u4eiq78ymx7eafu4z5sb",
"parentId": "cmisc0agk023f7qddqxthdv53",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06025370;;465510\",\"rsmi\":\"F[c:11]1[c:9]([CH3:10])[c:7]([F:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:16][cH:15]1.[N-:12]=[N+:13]=[N-:14]>CS(C)=O.Cc1ccccc1.O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([F:8])[c:9]([CH3:10])[c:11]([N:12]=[N+:13]=[N-:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "ie34u4eiq78ymx7eafu4z5sb",
"inchikey": "CREXBRFITSYUFM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(N=[N+]=[N-])c(C)c1F"
},
"children": [
{
"id": "cmisc0agk023h7qddgum4zyyf",
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"moleculeId": "jrhwt0yqf80s0rvtuaxa6z08",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "jrhwt0yqf80s0rvtuaxa6z08",
"inchikey": "VABWCPUTLWAXNL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(F)c(C)c1F"
},
"children": []
},
{
"id": "cmisc0agk023i7qddusl0plkf",
"routeId": "cmisc0agj02397qdduk89jnma",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0agk023g7qddovcj0f2z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
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}
]
}
]
}
]
}
]
}
]
}
}