Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C
InChiKey
RXUCYYIOZGJEHT-UHFFFAOYSA-N
Route Content Hash
7302aa59ede341e9d365caa4c4b5d3b8de2b2c9cb4038c7a8a00215e817381ae
Route Signature
b27318a84f99011431f342e40aab4a6c05f4d29f5f1da05912b214641ed65438
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ae601ug7qddcoyzux1u",
"signature": "b27318a84f99011431f342e40aab4a6c05f4d29f5f1da05912b214641ed65438",
"contentHash": "7302aa59ede341e9d365caa4c4b5d3b8de2b2c9cb4038c7a8a00215e817381ae",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ae501uf7qddgy3f2uf0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03297",
"moleculeId": "l6hvsmvtphnw9ixelks6j61r",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l6hvsmvtphnw9ixelks6j61r",
"inchikey": "RXUCYYIOZGJEHT-UHFFFAOYSA-N",
"smiles": "COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ae601uh7qdd6j3zs3w1",
"routeId": "cmisc0ae601ug7qddcoyzux1u",
"moleculeId": "l6hvsmvtphnw9ixelks6j61r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04483786;;125747\",\"rsmi\":\"O=[CH:5][c:4]1[c:3]([O:2][CH3:1])[c:11]2[c:10]([cH:9][c:7]1[CH3:8])[C:17]([CH3:18])([CH3:19])[CH2:16][CH2:15][C:12]2([CH3:13])[CH3:14].O[NH2:6]>CCCCCC.CCOC(C)=O.Cc1ccccc1.Cl.O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "l6hvsmvtphnw9ixelks6j61r",
"inchikey": "RXUCYYIOZGJEHT-UHFFFAOYSA-N",
"smiles": "COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C"
},
"children": [
{
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"moleculeId": "s2ej1xywuqpafo9gnkdejkrq",
"parentId": "cmisc0ae601uh7qdd6j3zs3w1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04483786;;125746\",\"rsmi\":\"O[C:5](C(F)(F)F)=[O:6].[CH3:1][O:2][c:3]1[cH:4][c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]>C1N2CN3CN1CN(C2)C3>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "s2ej1xywuqpafo9gnkdejkrq",
"inchikey": "WPUPOYSDTDHCGJ-UHFFFAOYSA-N",
"smiles": "COc1c(C=O)c(C)cc2c1C(C)(C)CCC2(C)C"
},
"children": [
{
"id": "cmisc0ae701uk7qddmkl0p6re",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04483786;;125745\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]2[c:9]1[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]2([CH3:16])[CH3:17]>CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.ClCCl.O.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]2[c:9]1[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]2([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "fi872ffluvy5965xh42rv3dx",
"inchikey": "ZHZCSOFYUGAJBH-UHFFFAOYSA-N",
"smiles": "COc1cc(C)cc2c1C(C)(C)CCC2(C)C"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N",
"smiles": "COS(=O)(=O)OC"
},
"children": []
},
{
"id": "cmisc0ae701un7qddnqn2nb5r",
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"moleculeId": "cgg57u9qexxbf5r5evwdsu56",
"parentId": "cmisc0ae701uk7qddmkl0p6re",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04483786;;125744\",\"rsmi\":\"Cl[C:9]([CH3:10])([CH3:11])[CH2:12][CH2:13][C:14](Cl)([CH3:15])[CH3:16].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([OH:7])[cH:8]1>ClCCCl.[Al+3].Cl.Cl.Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([c:6]([OH:7])[cH:8]1)[C:9]([CH3:10])([CH3:11])[CH2:12][CH2:13][C:14]2([CH3:15])[CH3:16]\"}",
"molecule": {
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"inchikey": "FRYUFVBGUAOIDZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)c2c(c1)C(C)(C)CCC2(C)C"
},
"children": [
{
"id": "cmisc0ae701uo7qddb1ocuu5n",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "maf53s7tu44vum3x8wwrw2vr",
"inchikey": "HSTAGCWQAIXJQM-UHFFFAOYSA-N",
"smiles": "CC(C)(Cl)CCC(C)(C)Cl"
},
"children": []
},
{
"id": "cmisc0ae701up7qddpoh2nygm",
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"moleculeId": "f8i8ynly6tw5vspfjrhepv13",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8i8ynly6tw5vspfjrhepv13",
"inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N",
"smiles": "Cc1cccc(O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ae701ul7qddfnkil7wn",
"routeId": "cmisc0ae601ug7qddcoyzux1u",
"moleculeId": "unzifj0005h7i0iuhm3qhr0b",
"parentId": "cmisc0ae701ui7qddive9f1hz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DTQVDTLACAAQTR-UHFFFAOYSA-N",
"smiles": "O=C(O)C(F)(F)F"
},
"children": []
}
]
},
{
"id": "cmisc0ae701uj7qdd7rsu721x",
"routeId": "cmisc0ae601ug7qddcoyzux1u",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0ae601uh7qdd6j3zs3w1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}