Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc2c(C(=O)Nc3nccs3)cn(C(C)C)c2c1
InChiKey
YIQARNFOXUXVME-UHFFFAOYSA-N
Route Content Hash
9b6fc3a94e3cd53d6922c8a4049230cccea2877c9e2403d8dba879b19cbe24cd
Route Signature
5a500d4c1f156abd2d6a22906c705b5d66d8808b60a6bf0997068c0795142c8d
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": "cmisc0af001xn7qddy709avsw",
"signature": "5a500d4c1f156abd2d6a22906c705b5d66d8808b60a6bf0997068c0795142c8d",
"contentHash": "9b6fc3a94e3cd53d6922c8a4049230cccea2877c9e2403d8dba879b19cbe24cd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0af001xm7qdde903ledn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01823",
"moleculeId": "r5k107v3n8vl0qmgdpyssakk",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r5k107v3n8vl0qmgdpyssakk",
"inchikey": "YIQARNFOXUXVME-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(C(=O)Nc3nccs3)cn(C(C)C)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0af101xo7qddzzx7gspy",
"routeId": "cmisc0af001xn7qddy709avsw",
"moleculeId": "r5k107v3n8vl0qmgdpyssakk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06881844B2;0049;680741\",\"rsmi\":\"O[C:7]([c:6]1[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:21][c:20]2[n:16]([CH:17]([CH3:18])[CH3:19])[cH:15]1)=[O:8].[NH2:9][c:10]1[n:11][cH:12][cH:13][s:14]1>ClCCl.O=C1CCC(=O)N1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([C:7](=[O:8])[NH:9][c:10]3[n:11][cH:12][cH:13][s:14]3)[cH:15][n:16]([CH:17]([CH3:18])[CH3:19])[c:20]2[cH:21]1\"}",
"molecule": {
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"inchikey": "YIQARNFOXUXVME-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(C(=O)Nc3nccs3)cn(C(C)C)c2c1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US06881844B2;0048;680740\",\"rsmi\":\"FC(F)(F)[C:7]([c:6]1[c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:16][c:15]2[n:11]([CH:12]([CH3:13])[CH3:14])[cH:10]1)=[O:8].[OH2:9]>[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([C:7](=[O:8])[OH:9])[cH:10][n:11]([CH:12]([CH3:13])[CH3:14])[c:15]2[cH:16]1\"}",
"molecule": {
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"smiles": "Cc1ccc2c(C(=O)O)cn(C(C)C)c2c1"
},
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{
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"metadata": "{\"ID\":\"US06881844B2;0047;680739\",\"rsmi\":\"I[CH:15]([CH3:16])[CH3:17].[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([C:7](=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][nH:14][c:18]2[cH:19]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([C:7](=[O:8])[C:9]([F:10])([F:11])[F:12])[cH:13][n:14]([CH:15]([CH3:16])[CH3:17])[c:18]2[cH:19]1\"}",
"molecule": {
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"inchikey": "CYXLUBVIOAWIOE-UHFFFAOYSA-N",
"smiles": "Cc1ccc2c(C(=O)C(F)(F)F)cn(C(C)C)c2c1"
},
"children": [
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"molecule": {
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"smiles": "CC(C)I"
},
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},
{
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"metadata": "{\"ID\":\"US06881844B2;0046;680738\",\"rsmi\":\"O=C(O[C:11](=[O:12])[C:13]([F:14])([F:15])[F:16])C(F)(F)F.[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[nH:8][cH:9][cH:10]2>C1CCOC1>[CH3:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[nH:8][cH:9][c:10]2[C:11](=[O:12])[C:13]([F:14])([F:15])[F:16]\"}",
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"smiles": "Cc1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1"
},
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"reactionHash": null,
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"molecule": {
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"smiles": "Cc1ccc2cc[nH]c2c1"
},
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},
{
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"molecule": {
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"smiles": "O=C(OC(=O)C(F)(F)F)C(F)(F)F"
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{
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"molecule": {
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"smiles": "O"
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}
]
},
{
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"molecule": {
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"inchikey": "RAIPHJJURHTUIC-UHFFFAOYSA-N",
"smiles": "N=c1[nH]ccs1"
},
"children": []
}
]
}
}