Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc(F)c(Cl)c(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1
InChiKey
XNJGUANOIXQQLT-UHFFFAOYSA-N
Route Content Hash
5c93aad23b5ebd2940505b2929dde1feebe437dfb2fddcfd1cec34f2ce3bf0be
Route Signature
a371675549e4376a06992ca6c2a7a7f4d2ef470b44382e123c210c09bef1546e
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": "cmisc0aou02zv7qddjbo3l2mq",
"signature": "a371675549e4376a06992ca6c2a7a7f4d2ef470b44382e123c210c09bef1546e",
"contentHash": "5c93aad23b5ebd2940505b2929dde1feebe437dfb2fddcfd1cec34f2ce3bf0be",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aou02zu7qddqk961uzq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00169",
"moleculeId": "i33rljg5ajm94c3atdcwij2r",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i33rljg5ajm94c3atdcwij2r",
"inchikey": "XNJGUANOIXQQLT-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(F)c(Cl)c(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aov02zw7qddw1fvox5k",
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"moleculeId": "i33rljg5ajm94c3atdcwij2r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08304419B2;0981;1247773\",\"rsmi\":\"C[Si](C)(C)CCOC[n:22]1[c:17]([C:15](O)=[O:16])[c:18]([Cl:19])[n:20][cH:21]1.[N:1]#[C:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([Cl:9])[cH:10][cH:11][c:12]([CH2:13][NH2:14])[c:23]2[F:24])[c:25]([Cl:26])[c:27]([F:28])[cH:29]1>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[PH](F)(F)(F)(F)F>[N:1]#[C:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([Cl:9])[cH:10][cH:11][c:12]([CH2:13][NH:14][C:15](=[O:16])[c:17]3[c:18]([Cl:19])[n:20][cH:21][nH:22]3)[c:23]2[F:24])[c:25]([Cl:26])[c:27]([F:28])[cH:29]1\"}",
"molecule": {
"id": "i33rljg5ajm94c3atdcwij2r",
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"smiles": "N#Cc1cc(F)c(Cl)c(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1"
},
"children": [
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"metadata": "{\"ID\":\"US08304419B2;0980;1247772\",\"rsmi\":\"Br[c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([F:9])[c:10]([CH2:11][NH2:12])[cH:13][cH:14][c:15]2[Cl:16])[c:17]([Cl:18])[c:19]([F:20])[cH:21]1.N#C[Zn][C:2]#[N:1]>CCCO.CN(C)C=O.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[N:1]#[C:2][c:3]1[cH:4][c:5]([O:6][c:7]2[c:8]([F:9])[c:10]([CH2:11][NH2:12])[cH:13][cH:14][c:15]2[Cl:16])[c:17]([Cl:18])[c:19]([F:20])[cH:21]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US08304419B2;0977;1247770\",\"rsmi\":\"[N-]=[N+]=[N:1][CH2:2][c:3]1[c:4]([F:5])[c:6]([O:7][c:8]2[c:9]([Cl:10])[c:11]([F:12])[cH:13][c:14]([Br:15])[cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1>C1CCOC1.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][CH2:2][c:3]1[c:4]([F:5])[c:6]([O:7][c:8]2[c:9]([Cl:10])[c:11]([F:12])[cH:13][c:14]([Br:15])[cH:16]2)[c:17]([Cl:18])[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "DGRSHCXMPDQVGC-UHFFFAOYSA-N",
"smiles": "NCc1ccc(Cl)c(Oc2cc(Br)cc(F)c2Cl)c1F"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08304419B2;0976;1247769\",\"rsmi\":\"Br[CH2:4][c:5]1[c:6]([F:7])[c:8]([O:9][c:10]2[c:11]([Cl:12])[c:13]([F:14])[cH:15][c:16]([Br:17])[cH:18]2)[c:19]([Cl:20])[cH:21][cH:22]1.[N-:1]=[N+:2]=[N-:3]>CCOC(C)=O.CS(C)=O.[Na+]>[N-:1]=[N+:2]=[N:3][CH2:4][c:5]1[c:6]([F:7])[c:8]([O:9][c:10]2[c:11]([Cl:12])[c:13]([F:14])[cH:15][c:16]([Br:17])[cH:18]2)[c:19]([Cl:20])[cH:21][cH:22]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US08304419B2;0975;1247768\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([O:8][c:9]2[c:10]([Cl:11])[cH:12][cH:13][c:14]([CH3:15])[c:17]2[F:18])[c:19]1[Cl:20]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([O:8][c:9]2[c:10]([Cl:11])[cH:12][cH:13][c:14]([CH2:15][Br:16])[c:17]2[F:18])[c:19]1[Cl:20]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US08304419B2;0974;1247767\",\"rsmi\":\"F[c:7]1[c:8]([Cl:9])[c:10]([F:11])[cH:12][c:13]([Br:14])[cH:15]1.[CH3:1][c:2]1[c:3]([F:4])[c:5]([OH:6])[c:16]([Cl:17])[cH:18][cH:19]1>C1CCOC1.C1COCCOCCOCCOCCOCCO1.CC(C)(C)O.CS(C)=O.[K+]>[CH3:1][c:2]1[c:3]([F:4])[c:5]([O:6][c:7]2[c:8]([Cl:9])[c:10]([F:11])[cH:12][c:13]([Br:14])[cH:15]2)[c:16]([Cl:17])[cH:18][cH:19]1\"}",
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]
}
]
}
}