Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCC#Cc1cccc(CF)n1)S(=O)(=O)c1ccccc1Cl
InChiKey
DAFUENRDOHIVQI-UHFFFAOYSA-N
Route Content Hash
550f47755f8b245642d236e5748548ae3de2b02f4f4c28d7b936902789f55713
Route Signature
bbfce4b4f6087f0d84b42adb96ddd198cb2079f1ea530072c27751b997959207
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": "cmisc00fx030l19ddme47jj6w",
"signature": "bbfce4b4f6087f0d84b42adb96ddd198cb2079f1ea530072c27751b997959207",
"contentHash": "550f47755f8b245642d236e5748548ae3de2b02f4f4c28d7b936902789f55713",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6501xza8ddfnw4k7hq",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01733",
"moleculeId": "lf2zx9pmb8ycfzq4rt1xm4kb",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lf2zx9pmb8ycfzq4rt1xm4kb",
"inchikey": "DAFUENRDOHIVQI-UHFFFAOYSA-N",
"smiles": "CN(CCC#Cc1cccc(CF)n1)S(=O)(=O)c1ccccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00fx030m19ddfctizjc6",
"routeId": "cmisc00fx030l19ddme47jj6w",
"moleculeId": "lf2zx9pmb8ycfzq4rt1xm4kb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08883826B2;2200;1537513\",\"rsmi\":\"Cl[S:15](=[O:16])(=[O:17])[c:18]1[c:19]([Cl:20])[cH:21][cH:22][cH:23][cH:24]1.[CH3:1][NH:2][CH2:3][CH2:4][C:5]#[C:6][c:7]1[n:8][c:9]([CH2:10][F:11])[cH:12][cH:13][cH:14]1>>[CH3:1][N:2]([CH2:3][CH2:4][C:5]#[C:6][c:7]1[n:8][c:9]([CH2:10][F:11])[cH:12][cH:13][cH:14]1)[S:15](=[O:16])(=[O:17])[c:18]1[c:19]([Cl:20])[cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
"id": "lf2zx9pmb8ycfzq4rt1xm4kb",
"inchikey": "DAFUENRDOHIVQI-UHFFFAOYSA-N",
"smiles": "CN(CCC#Cc1cccc(CF)n1)S(=O)(=O)c1ccccc1Cl"
},
"children": [
{
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"parentId": "cmisc00fx030m19ddfctizjc6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08883826B2;2194;1537511\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][CH2:4][C:5]#[C:6][c:7]1[n:8][c:9]([CH2:10][F:11])[cH:12][cH:13][cH:14]1.[CH3:1][NH2:2]>>[CH3:1][NH:2][CH2:3][CH2:4][C:5]#[C:6][c:7]1[n:8][c:9]([CH2:10][F:11])[cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "qsfk1t0f70potf4yau445p0v",
"inchikey": "MXPYOJMZHFUOOH-UHFFFAOYSA-N",
"smiles": "CNCCC#Cc1cccc(CF)n1"
},
"children": [
{
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"molecule": {
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"smiles": "CN"
},
"children": []
},
{
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"moleculeId": "wpqeuifra75gj1y3et4po1u9",
"parentId": "cmisc00fy030n19ddl2e2059w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08883826B2;2191;1537510\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][C:8]#[C:9][c:10]1[n:11][c:12]([CH2:13][F:14])[cH:15][cH:16][cH:17]1>>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][C:8]#[C:9][c:10]1[n:11][c:12]([CH2:13][F:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "DSLRUDZUYSJRDS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCC#Cc1cccc(CF)n1"
},
"children": [
{
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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},
{
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"metadata": "{\"ID\":\"US08883826B2;2188;1537509\",\"rsmi\":\"Br[c:6]1[n:7][c:8]([CH2:9][F:10])[cH:11][cH:12][cH:13]1.[OH:1][CH2:2][CH2:3][C:4]#[CH:5]>>[OH:1][CH2:2][CH2:3][C:4]#[C:5][c:6]1[n:7][c:8]([CH2:9][F:10])[cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"smiles": "OCCC#Cc1cccc(CF)n1"
},
"children": [
{
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"molecule": {
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"inchikey": "OTJZCIYGRUNXTP-UHFFFAOYSA-N",
"smiles": "C#CCCO"
},
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},
{
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"routeId": "cmisc00fx030l19ddme47jj6w",
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"metadata": "{\"ID\":\"US08883826B2;2018;1537468\",\"rsmi\":\"CCN(CC)S(F)(F)[F:1].O[CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([Br:8])[n:9]1>ClCCl>[F:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([Br:8])[n:9]1\"}",
"molecule": {
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"smiles": "FCc1cccc(Br)n1"
},
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{
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"molecule": {
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"smiles": "CCN(CC)S(F)(F)F"
},
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{
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"molecule": {
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"smiles": "OCc1cccc(Br)n1"
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}
]
}
]
}
]
}
]
},
{
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"metadata": null,
"molecule": {
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"smiles": "O=S(=O)(Cl)c1ccccc1Cl"
},
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}
]
}
}