Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1Br
InChiKey
FQHKCZWHZKFUGM-UHFFFAOYSA-N
Route Content Hash
aeb4138ab06d17475e23161bfc89c9437459d4021f53c08c42248f23d076441a
Route Signature
e6aa3acf731ddc2f2b7dc4a765ba0588f493213e8ea63eba182e71435cdc23fa
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": "cmisc003r01o419ddh0c80w3b",
"signature": "e6aa3acf731ddc2f2b7dc4a765ba0588f493213e8ea63eba182e71435cdc23fa",
"contentHash": "aeb4138ab06d17475e23161bfc89c9437459d4021f53c08c42248f23d076441a",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyi010ea8ddxfvmcrcb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06196",
"moleculeId": "o07zq52jz33p3mmmw9kchg7m",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o07zq52jz33p3mmmw9kchg7m",
"inchikey": "FQHKCZWHZKFUGM-UHFFFAOYSA-N",
"smiles": "COc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003r01o519ddhbw2sf12",
"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "o07zq52jz33p3mmmw9kchg7m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09199982B2;0839;1702311\",\"rsmi\":\"Cl[CH:5]([c:4]1[c:3]([O:2][CH3:1])[c:24]([Br:25])[c:22]([CH3:23])[c:20]([Cl:21])[cH:19]1)[CH3:6].[nH:7]1[cH:8][cH:9][c:10](=[O:11])[c:12]2[c:13]1[n:14][cH:15][n:16][c:17]2[NH2:18]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+].I.[K+]>[CH3:1][O:2][c:3]1[c:4]([CH:5]([CH3:6])[n:7]2[cH:8][cH:9][c:10](=[O:11])[c:12]3[c:13]2[n:14][cH:15][n:16][c:17]3[NH2:18])[cH:19][c:20]([Cl:21])[c:22]([CH3:23])[c:24]1[Br:25]\"}",
"molecule": {
"id": "o07zq52jz33p3mmmw9kchg7m",
"inchikey": "FQHKCZWHZKFUGM-UHFFFAOYSA-N",
"smiles": "COc1c(C(C)n2ccc(=O)c3c(N)ncnc32)cc(Cl)c(C)c1Br"
},
"children": [
{
"id": "cmisc003r01o619dd1erggn1m",
"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "ojtwpdvcqy3xb8fbvimdn78t",
"parentId": "cmisc003r01o519ddhbw2sf12",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09199982B2;0801;1702299\",\"rsmi\":\"ClC[Cl:14].O[CH:12]([c:11]1[c:3]([O:2][CH3:1])[c:4]([Br:5])[c:6]([CH3:7])[c:8]([Cl:9])[cH:10]1)[CH3:13]>CN(C)C=O.Clc1nc(Cl)nc(Cl)n1>[CH3:1][O:2][c:3]1[c:4]([Br:5])[c:6]([CH3:7])[c:8]([Cl:9])[cH:10][c:11]1[CH:12]([CH3:13])[Cl:14]\"}",
"molecule": {
"id": "ojtwpdvcqy3xb8fbvimdn78t",
"inchikey": "WZWROKKNTXOQFH-UHFFFAOYSA-N",
"smiles": "COc1c(C(C)Cl)cc(Cl)c(C)c1Br"
},
"children": [
{
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"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "fl2lxxr23o0z5c4uaktgqrss",
"parentId": "cmisc003r01o619dd1erggn1m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09199982B2;0782;1702293\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([Cl:10])[c:11]([CH3:12])[c:13]1[Br:14]>CO.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH:5]([CH3:6])[OH:7])[cH:8][c:9]([Cl:10])[c:11]([CH3:12])[c:13]1[Br:14]\"}",
"molecule": {
"id": "fl2lxxr23o0z5c4uaktgqrss",
"inchikey": "PLRGUWUDGVQVPY-UHFFFAOYSA-N",
"smiles": "COc1c(C(C)O)cc(Cl)c(C)c1Br"
},
"children": [
{
"id": "cmisc003s01oa19ddwzvcpa7t",
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"moleculeId": "yjvgsyph9bpyu3hc2l7l0nbd",
"parentId": "cmisc003s01o819dd55dxgnlc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09199982B2;0739;1702278\",\"rsmi\":\"O=C1CCC(=O)N1[Br:14].[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([Cl:10])[c:11]([CH3:12])[cH:13]1>CC(=O)O>[CH3:1][O:2][c:3]1[c:4]([C:5]([CH3:6])=[O:7])[cH:8][c:9]([Cl:10])[c:11]([CH3:12])[c:13]1[Br:14]\"}",
"molecule": {
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"inchikey": "UIBRZZJYDQCZLF-UHFFFAOYSA-N",
"smiles": "COc1c(C(C)=O)cc(Cl)c(C)c1Br"
},
"children": [
{
"id": "cmisc003s01ob19ddqlcc7oqy",
"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "unn0i5yfr11g4cxqds82sgxu",
"parentId": "cmisc003s01oa19ddwzvcpa7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "unn0i5yfr11g4cxqds82sgxu",
"inchikey": "LEACQUIPGGZTPU-UHFFFAOYSA-N",
"smiles": "COc1cc(C)c(Cl)cc1C(C)=O"
},
"children": []
},
{
"id": "cmisc003s01oc19ddig4y457a",
"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc003s01oa19ddwzvcpa7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc003s01o919ddxkkrdchb",
"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "zurmxuwx4wooridmxqy4luwc",
"parentId": "cmisc003r01o619dd1erggn1m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zurmxuwx4wooridmxqy4luwc",
"inchikey": "YMWUJEATGCHHMB-UHFFFAOYSA-N",
"smiles": "ClCCl"
},
"children": []
}
]
},
{
"id": "cmisc003r01o719ddw19w6mvp",
"routeId": "cmisc003r01o419ddh0c80w3b",
"moleculeId": "dsl6mowu9s6ctcj5qsotygp8",
"parentId": "cmisc003r01o519ddhbw2sf12",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dsl6mowu9s6ctcj5qsotygp8",
"inchikey": "BGXMRRHONOWTLI-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2[nH]ccc(=O)c12"
},
"children": []
}
]
}
}