Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CBr)cc(CCO)c1
InChiKey
BHJGIAMGOSJCFL-UHFFFAOYSA-N
Route Content Hash
e690282e63e48164442541f791f0c07dfc1f57aba1c470712c610c36e8d0b2c1
Route Signature
7052a4dbf4123f307d5f64c27e9f4017985f7f69b09c6011399d0980104dbbe4
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xv008r7qddiuxbdli7",
"signature": "7052a4dbf4123f307d5f64c27e9f4017985f7f69b09c6011399d0980104dbbe4",
"contentHash": "e690282e63e48164442541f791f0c07dfc1f57aba1c470712c610c36e8d0b2c1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xv008q7qddr3shxpql",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09491",
"moleculeId": "vr0sbt9a9k1vg3zojg0te47i",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vr0sbt9a9k1vg3zojg0te47i",
"inchikey": "BHJGIAMGOSJCFL-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CCO)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xv008s7qddh1kd7gpd",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "vr0sbt9a9k1vg3zojg0te47i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08455483B2;0504;1329371\",\"rsmi\":\"O=[C:6]([CH2:5][c:4]1[cH:3][c:2]([CH3:1])[cH:12][c:9]([CH2:10][Br:11])[cH:8]1)[OH:7]>B.C1CCOC1.CSC>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][CH2:6][OH:7])[cH:8][c:9]([CH2:10][Br:11])[cH:12]1\"}",
"molecule": {
"id": "vr0sbt9a9k1vg3zojg0te47i",
"inchikey": "BHJGIAMGOSJCFL-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CCO)c1"
},
"children": [
{
"id": "cmisc09xv008t7qdd59jat6do",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "epghjp0dbgwj08itp6c2eji0",
"parentId": "cmisc09xv008s7qddh1kd7gpd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08455483B2;0502;1329370\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][c:2]1[cH:3][c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][c:10]([CH3:11])[cH:13]1>CC(C)(C#N)N=NC(C)(C)C#N.CCOC(C)=O>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][C:6](=[O:7])[OH:8])[cH:9][c:10]([CH2:11][Br:12])[cH:13]1\"}",
"molecule": {
"id": "epghjp0dbgwj08itp6c2eji0",
"inchikey": "OGCZOGOPQXFHFQ-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CC(=O)O)c1"
},
"children": [
{
"id": "cmisc09xv008u7qddyxm4bevo",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "f4uf25dnx6ba80w6zi1jz4zu",
"parentId": "cmisc09xv008t7qdd59jat6do",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f4uf25dnx6ba80w6zi1jz4zu",
"inchikey": "HDNBKTWQBJJYPD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(CC(=O)O)c1"
},
"children": []
},
{
"id": "cmisc09xw008v7qdd0kfhaezm",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc09xv008t7qdd59jat6do",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
}