Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1
InChiKey
CNUSLPFJBQVALY-UHFFFAOYSA-N
Route Content Hash
a0a91c01b5d22ed015d2b101fd1cd7061d4308ea6a1d81ac06a7ac4f4be4a2f3
Route Signature
fb5f67265f687c2b78b4377a43a0a1c7f24fd388ff5a316cda30ebd207b11991
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07qc00q55iddk1gntmde",
"signature": "fb5f67265f687c2b78b4377a43a0a1c7f24fd388ff5a316cda30ebd207b11991",
"contentHash": "a0a91c01b5d22ed015d2b101fd1cd7061d4308ea6a1d81ac06a7ac4f4be4a2f3",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07qc00q45iddm7e35a63",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03105",
"moleculeId": "cjc4ct3c3a3tpv4lgzk35a1e",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cjc4ct3c3a3tpv4lgzk35a1e",
"inchikey": "CNUSLPFJBQVALY-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07qc00q65iddeufw6ate",
"routeId": "cmisc07qc00q55iddk1gntmde",
"moleculeId": "cjc4ct3c3a3tpv4lgzk35a1e",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08470850B2;0650;1335499\",\"rsmi\":\"Cl[c:9]1[cH:8][cH:7][n:6][c:5]2[cH:4][c:3]([C:2]#[N:1])[s:22][c:21]21.c1csc(-c2cc3nccc([O:10][c:11]4[c:12]([F:13])[cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]4)c3s2)n1>>[N:1]#[C:2][c:3]1[cH:4][c:5]2[n:6][cH:7][cH:8][c:9]([O:10][c:11]3[c:12]([F:13])[cH:14][c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]3)[c:21]2[s:22]1\"}",
"molecule": {
"id": "cjc4ct3c3a3tpv4lgzk35a1e",
"inchikey": "CNUSLPFJBQVALY-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1"
},
"children": [
{
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"parentId": "cmisc07qc00q65iddeufw6ate",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08470850B2;0649;1335498\",\"rsmi\":\"O[N:1]=[CH:2][c:3]1[cH:4][c:5]2[n:6][cH:7][cH:8][c:9]([Cl:10])[c:11]2[s:12]1>CC(=O)OC(C)=O.CCOC(C)=O>[N:1]#[C:2][c:3]1[cH:4][c:5]2[n:6][cH:7][cH:8][c:9]([Cl:10])[c:11]2[s:12]1\"}",
"molecule": {
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"inchikey": "VIFGWQPBWFCZSX-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2nccc(Cl)c2s1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08470850B2;0648;1335497\",\"rsmi\":\"O=[CH:3][c:4]1[cH:5][c:6]2[n:7][cH:8][cH:9][c:10]([Cl:11])[c:12]2[s:13]1.[OH:1][NH2:2]>CO.Cl.O>[OH:1][N:2]=[CH:3][c:4]1[cH:5][c:6]2[n:7][cH:8][cH:9][c:10]([Cl:11])[c:12]2[s:13]1\"}",
"molecule": {
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"inchikey": "SKXYCYORLNFXMD-UHFFFAOYSA-N",
"smiles": "ON=Cc1cc2nccc(Cl)c2s1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "NO"
},
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},
{
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"molecule": {
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{
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"parentId": "cmisc07qc00q65iddeufw6ate",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08470850B2;0489;1335444\",\"rsmi\":\"Cl[c:10]1[c:11]2[s:12][c:13](-[c:14]3[n:15][cH:16][cH:17][s:18]3)[cH:19][c:20]2[n:21][cH:22][cH:23]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([OH:9])[cH:24][cH:25]1>CCOC(C)=O.O=C(O)O.[K+].[K+].c1ccc(Oc2ccccc2)cc1>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[c:11]3[s:12][c:13](-[c:14]4[n:15][cH:16][cH:17][s:18]4)[cH:19][c:20]3[n:21][cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
"id": "vyckfkthw48rx6mhjx11l6a6",
"inchikey": "IWBSMYRWNVJBBG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4nccs4)sc23)c(F)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "STJUIIXFIQVGML-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2cc(-c3nccs3)sc12"
},
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},
{
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"molecule": {
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"smiles": "O=[N+]([O-])c1ccc(O)c(F)c1"
},
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}
]
}
]
}
}