Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCn1c(=S)[nH]c(=O)c2[nH]c(C3CCC3)nc21
InChiKey
SIIDRJFOXQBPHL-UHFFFAOYSA-N
Route Content Hash
4b5df12a538eec98cea3e77abf4c845d81e911803e3e3fe57c90269bf6820061
Route Signature
dd8a549a129fd0afabcd746cedbdc981897d225893c5de3a46740396977a2afa
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ky03lo19ddkycuxyz7",
"signature": "dd8a549a129fd0afabcd746cedbdc981897d225893c5de3a46740396977a2afa",
"contentHash": "4b5df12a538eec98cea3e77abf4c845d81e911803e3e3fe57c90269bf6820061",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ky03ln19ddsfczd6j8",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00365",
"moleculeId": "hckwi1muoozwxobu8nj2b8fk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hckwi1muoozwxobu8nj2b8fk",
"inchikey": "SIIDRJFOXQBPHL-UHFFFAOYSA-N",
"smiles": "CCCCCn1c(=S)[nH]c(=O)c2[nH]c(C3CCC3)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kz03lp19ddtmxo4anu",
"routeId": "cmisc00ky03lo19ddkycuxyz7",
"moleculeId": "hckwi1muoozwxobu8nj2b8fk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140371216A1;0478;1627082\",\"rsmi\":\"O=[C:15]([NH:14][c:13]1[n:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:7](=[S:8])[nH:9][c:10](=[O:11])[c:12]1[NH2:20])[CH:16]1[CH2:17][CH2:18][CH2:19]1>CO.O.[Na+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[c:12]2[c:13]1[n:14][c:15]([CH:16]1[CH2:17][CH2:18][CH2:19]1)[nH:20]2\"}",
"molecule": {
"id": "hckwi1muoozwxobu8nj2b8fk",
"inchikey": "SIIDRJFOXQBPHL-UHFFFAOYSA-N",
"smiles": "CCCCCn1c(=S)[nH]c(=O)c2[nH]c(C3CCC3)nc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140371216A1;0476;1627081\",\"rsmi\":\"O[C:16](=[O:17])[CH:18]1[CH2:19][CH2:20][CH2:21]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[c:12]([NH2:13])[c:14]1[NH2:15]>CCN(CC)CC.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[c:12]([NH2:13])[c:14]1[NH:15][C:16](=[O:17])[CH:18]1[CH2:19][CH2:20][CH2:21]1\"}",
"molecule": {
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"inchikey": "YVHLGDWGAJENFC-UHFFFAOYSA-N",
"smiles": "CCCCCn1c(NC(=O)C2CCC2)c(N)c(=O)[nH]c1=S"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140371216A1;0357;1627048\",\"rsmi\":\"O=[N:13][c:12]1[c:10](=[O:11])[nH:9][c:7](=[S:8])[n:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:14]1[NH2:15]>CC(=O)O.N.O.O=S(O)S(=O)O.[Na+].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[c:12]([NH2:13])[c:14]1[NH2:15]\"}",
"molecule": {
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"inchikey": "GXLAPRKFYDNTKJ-UHFFFAOYSA-N",
"smiles": "CCCCCn1c(N)c(N)c(=O)[nH]c1=S"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140371216A1;0355;1627047\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[cH:12][c:15]1[NH2:16].O[N:13]=[O:14]>CC(=O)O.O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[c:12]([N:13]=[O:14])[c:15]1[NH2:16]\"}",
"molecule": {
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"inchikey": "GYARZEHFEOGKPV-UHFFFAOYSA-N",
"smiles": "CCCCCn1c(N)c(N=O)c(=O)[nH]c1=S"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140371216A1;0353;1627046\",\"rsmi\":\"CCO[C:10](=[O:11])[CH2:12][C:13]#[N:14].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][C:7](=[S:8])[NH2:9]>CC(=O)O.CCO.CCO.O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[c:7](=[S:8])[nH:9][c:10](=[O:11])[cH:12][c:13]1[NH2:14]\"}",
"molecule": {
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"inchikey": "YHQOTTWJGCDALU-UHFFFAOYSA-N",
"smiles": "CCCCCn1c(N)cc(=O)[nH]c1=S"
},
"children": [
{
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"routeId": "cmisc00ky03lo19ddkycuxyz7",
"moleculeId": "jb7egadn48cg85zmto6dzub1",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140371216A1;0351;1627045\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6]=[C:7]=[S:9].[NH3:8]>CO>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][NH:6][C:7]([NH2:8])=[S:9]\"}",
"molecule": {
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"inchikey": "KIYXXKTUEPCNLC-UHFFFAOYSA-N",
"smiles": "CCCCCNC(N)=S"
},
"children": [
{
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"moleculeId": "r9iw5bvxvqj83avjnw344343",
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"reactionHash": null,
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"molecule": {
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"inchikey": "SGHJUJBYMSVAJY-UHFFFAOYSA-N",
"smiles": "CCCCCN=C=S"
},
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{
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"metadata": null,
"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
}
]
},
{
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"routeId": "cmisc00ky03lo19ddkycuxyz7",
"moleculeId": "koiesb8fbuvdg3vcehy2qaba",
"parentId": "cmisc00l003lu19dd8fs2sru8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koiesb8fbuvdg3vcehy2qaba",
"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
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}
]
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{
"id": "cmisc00l003lv19ddhh1yck3s",
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"parentId": "cmisc00l003lt19dd1j66aw98",
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"metadata": null,
"molecule": {
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"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
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}
]
}
]
},
{
"id": "cmisc00l003ls19ddjyobepf0",
"routeId": "cmisc00ky03lo19ddkycuxyz7",
"moleculeId": "rc54q4ol2z5p9f9dou5s0mgh",
"parentId": "cmisc00kz03lq19ddj7gz31ob",
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"reactionHash": null,
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"molecule": {
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"inchikey": "TXWOGHSRPAYOML-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCC1"
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}
]
}
]
}
}