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 Signature
7052a4dbf4123f307d5f64c27e9f4017985f7f69b09c6011399d0980104dbbe4
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xv008r7qddiuxbdli7",
"signature": "7052a4dbf4123f307d5f64c27e9f4017985f7f69b09c6011399d0980104dbbe4",
"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,
"reactionStepId": "g8p1na0ule2ogkx7xru4zl70",
"isLeaf": false,
"molecule": {
"id": "vr0sbt9a9k1vg3zojg0te47i",
"inchikey": "BHJGIAMGOSJCFL-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CCO)c1"
},
"reactionStep": {
"id": "g8p1na0ule2ogkx7xru4zl70",
"reactionHash": "b5a4338ebd09ca0a8e195ba8140ab997be157c0f768d080451a5353ab1d3a4bf",
"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\"}"
},
"children": [
{
"id": "cmisc09xv008t7qdd59jat6do",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "epghjp0dbgwj08itp6c2eji0",
"parentId": "cmisc09xv008s7qddh1kd7gpd",
"reactionStepId": "khbo4evqpjegfippn35b8r7v",
"isLeaf": false,
"molecule": {
"id": "epghjp0dbgwj08itp6c2eji0",
"inchikey": "OGCZOGOPQXFHFQ-UHFFFAOYSA-N",
"smiles": "Cc1cc(CBr)cc(CC(=O)O)c1"
},
"reactionStep": {
"id": "khbo4evqpjegfippn35b8r7v",
"reactionHash": "432d5f42935ca9653e87836734ddb0b443e0a68f9cc3623a430e36467f4fbb66",
"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\"}"
},
"children": [
{
"id": "cmisc09xv008u7qddyxm4bevo",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "f4uf25dnx6ba80w6zi1jz4zu",
"parentId": "cmisc09xv008t7qdd59jat6do",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f4uf25dnx6ba80w6zi1jz4zu",
"inchikey": "HDNBKTWQBJJYPD-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)cc(CC(=O)O)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xw008v7qdd0kfhaezm",
"routeId": "cmisc09xv008r7qddiuxbdli7",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc09xv008t7qdd59jat6do",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}