Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1)C(C)(C)C
InChiKey
PEMXZXYTYOVECH-AATRIKPKSA-N
Route Content Hash
07ff638bfe7b7be77a5594b893dda2e7b7eec08284b6534f71ab0ded2e8c058a
Route Signature
f1953a35b205d8b00e2840ce961d21c163c7274ba70ca26db13fd3fdcfe33dd6
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a4700un7qdd05ptparu",
"signature": "f1953a35b205d8b00e2840ce961d21c163c7274ba70ca26db13fd3fdcfe33dd6",
"contentHash": "07ff638bfe7b7be77a5594b893dda2e7b7eec08284b6534f71ab0ded2e8c058a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4700um7qdd40noldn4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05289",
"moleculeId": "znv5we83ucplyjpg0u093jc3",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "znv5we83ucplyjpg0u093jc3",
"inchikey": "PEMXZXYTYOVECH-AATRIKPKSA-N",
"smiles": "CN(C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1)C(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4800uo7qdd208lxjz9",
"routeId": "cmisc0a4700un7qdd05ptparu",
"moleculeId": "znv5we83ucplyjpg0u093jc3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08524722B2;1205;1361946\",\"rsmi\":\"O[C:6](/[CH:5]=[CH:4]/[CH2:3]Br)=[O:7].[CH3:1][NH:2][C:32]([CH3:33])([CH3:34])[CH3:35].[NH:8]1[CH2:9][CH2:10][c:11]2[c:12]([s:14][c:15]3[n:16][cH:17][c:18]([C:19]#[N:20])[c:21]([NH:22][c:23]4[cH:24][c:25]([Cl:26])[c:27]([F:28])[cH:29][cH:30]4)[c:31]23)[CH2:13]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.ClCCl.O>[CH3:1][N:2]([CH2:3]/[CH:4]=[CH:5]/[C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([s:14][c:15]3[n:16][cH:17][c:18]([C:19]#[N:20])[c:21]([NH:22][c:23]4[cH:24][c:25]([Cl:26])[c:27]([F:28])[cH:29][cH:30]4)[c:31]23)[CH2:13]1)[C:32]([CH3:33])([CH3:34])[CH3:35]\"}",
"molecule": {
"id": "znv5we83ucplyjpg0u093jc3",
"inchikey": "PEMXZXYTYOVECH-AATRIKPKSA-N",
"smiles": "CN(C/C=C/C(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1)C(C)(C)C"
},
"children": [
{
"id": "cmisc0a4800up7qddpph6ebb3",
"routeId": "cmisc0a4700un7qdd05ptparu",
"moleculeId": "cf6vfxwdl2houb6k84kytsuw",
"parentId": "cmisc0a4800uo7qdd208lxjz9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cf6vfxwdl2houb6k84kytsuw",
"inchikey": "ZQGJEUVBUVKZKS-UHFFFAOYSA-N",
"smiles": "CNC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0a4800uq7qddt98h0vhk",
"routeId": "cmisc0a4700un7qdd05ptparu",
"moleculeId": "psyg0sqyp5zbg0bj98ogz4fq",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08524722B2;0762;1361862\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][CH2:10][c:9]2[c:8]([s:7][c:6]3[n:5][cH:4][c:3]([C:2]#[N:1])[c:15]([NH:16][c:17]4[cH:18][c:19]([Cl:20])[c:21]([F:22])[cH:23][cH:24]4)[c:14]32)[CH2:13]1>C1COCCO1.CC(C)O.Cl>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]2[s:7][c:8]3[c:9]([c:14]2[c:15]1[NH:16][c:17]1[cH:18][c:19]([Cl:20])[c:21]([F:22])[cH:23][cH:24]1)[CH2:10][CH2:11][NH:12][CH2:13]3\"}",
"molecule": {
"id": "psyg0sqyp5zbg0bj98ogz4fq",
"inchikey": "OKJFRTKXTWTCJV-UHFFFAOYSA-N",
"smiles": "N#Cc1cnc2sc3c(c2c1Nc1ccc(F)c(Cl)c1)CCNC3"
},
"children": [
{
"id": "cmisc0a4800us7qddhxguofpx",
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"parentId": "cmisc0a4800uq7qddt98h0vhk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08524722B2;0759;1361861\",\"rsmi\":\"Cl[c:21]1[c:18]([C:19]#[N:20])[cH:17][n:16][c:15]2[s:14][c:12]3[c:11]([c:31]21)[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:13]3.[NH2:22][c:23]1[cH:24][c:25]([Cl:26])[c:27]([F:28])[cH:29][cH:30]1>C1CCOC1.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CN(C)C=O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([s:14][c:15]3[n:16][cH:17][c:18]([C:19]#[N:20])[c:21]([NH:22][c:23]4[cH:24][c:25]([Cl:26])[c:27]([F:28])[cH:29][cH:30]4)[c:31]23)[CH2:13]1\"}",
"molecule": {
"id": "uuf9xswycjc4v6idb5bpol72",
"inchikey": "XOHMBRMWKMYUIF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2c(sc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c23)C1"
},
"children": [
{
"id": "cmisc0a4900ut7qddxnqjnvjt",
"routeId": "cmisc0a4700un7qdd05ptparu",
"moleculeId": "g97wolsavnsuu6vmrzx2qmc3",
"parentId": "cmisc0a4800us7qddhxguofpx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g97wolsavnsuu6vmrzx2qmc3",
"inchikey": "IXLIRHZNOXDHNX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCc2c(sc3ncc(C#N)c(Cl)c23)C1"
},
"children": []
},
{
"id": "cmisc0a4900uu7qddu5lznko9",
"routeId": "cmisc0a4700un7qdd05ptparu",
"moleculeId": "o4vprzzrd6v0h6zvwbo8vn9o",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YSEMCVGMNUUNRK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)c(Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a4800ur7qddt3pmuo9o",
"routeId": "cmisc0a4700un7qdd05ptparu",
"moleculeId": "w9tuvqkjtuznoxdszjx1japq",
"parentId": "cmisc0a4800uo7qdd208lxjz9",
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"reactionHash": null,
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"molecule": {
"id": "w9tuvqkjtuznoxdszjx1japq",
"inchikey": "DOTGZROJTAUYFQ-OWOJBTEDSA-N",
"smiles": "O=C(O)/C=C/CBr"
},
"children": []
}
]
}
}