Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(OCCCNC)ccc1Br
InChiKey
XGQVSGYGGYUEFB-UHFFFAOYSA-N
Route Content Hash
3fb6dd00d7507e958bfad901d4b6d8abde095fb5f8824710ce797e11e0d8d91c
Route Signature
676153188dbc826a66ad7ecd08002bf9a8796c9a7194c8557cac07d1b8ba6e3b
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzw100vb19ddxokyol09",
"signature": "676153188dbc826a66ad7ecd08002bf9a8796c9a7194c8557cac07d1b8ba6e3b",
"contentHash": "3fb6dd00d7507e958bfad901d4b6d8abde095fb5f8824710ce797e11e0d8d91c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzw100va19dd2c4zv26o",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-02900",
"moleculeId": "dr4eskacj6fih66qvcufqtb1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dr4eskacj6fih66qvcufqtb1",
"inchikey": "XGQVSGYGGYUEFB-UHFFFAOYSA-N",
"smiles": "CCc1cc(OCCCNC)ccc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzw200vc19dd3c3ai505",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "dr4eskacj6fih66qvcufqtb1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0254;1205431\",\"rsmi\":\"Br[CH2:12][CH2:11][CH2:10][O:9][c:8]1[cH:7][cH:6][c:4]([Br:5])[c:3]([CH2:2][CH3:1])[cH:15]1.[NH2:13][CH3:14]>C1CCOC1.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][NH:13][CH3:14])[cH:15]1\"}",
"molecule": {
"id": "dr4eskacj6fih66qvcufqtb1",
"inchikey": "XGQVSGYGGYUEFB-UHFFFAOYSA-N",
"smiles": "CCc1cc(OCCCNC)ccc1Br"
},
"children": [
{
"id": "cmisbzzw200vd19ddnz3ftnas",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "vij3z3ni3b5tjcxffqi4qmd3",
"parentId": "cmisbzzw200vc19dd3c3ai505",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0252;1205430\",\"rsmi\":\"O=C1CCC(=O)N1[Br:5].[CH3:1][CH2:2][c:3]1[cH:4][cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14]1>CC#N.O>[CH3:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][Br:13])[cH:14]1\"}",
"molecule": {
"id": "vij3z3ni3b5tjcxffqi4qmd3",
"inchikey": "QNRHMPPTUGPBJH-UHFFFAOYSA-N",
"smiles": "CCc1cc(OCCCBr)ccc1Br"
},
"children": [
{
"id": "cmisbzzw200vf19ddqozrxbod",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "wb4602r3wjbx79nx2qrkpg5x",
"parentId": "cmisbzzw200vd19ddnz3ftnas",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120101136A1;0250;1205429\",\"rsmi\":\"Br[CH2:9][CH2:10][CH2:11][Br:12].[CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([OH:8])[cH:13]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([O:8][CH2:9][CH2:10][CH2:11][Br:12])[cH:13]1\"}",
"molecule": {
"id": "wb4602r3wjbx79nx2qrkpg5x",
"inchikey": "LXWKLAPHFKKGJU-UHFFFAOYSA-N",
"smiles": "CCc1cccc(OCCCBr)c1"
},
"children": [
{
"id": "cmisbzzw200vh19dd2510fl5v",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "b65wmc7pks9epalhpcb9xwn2",
"parentId": "cmisbzzw200vf19ddqozrxbod",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b65wmc7pks9epalhpcb9xwn2",
"inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N",
"smiles": "BrCCCBr"
},
"children": []
},
{
"id": "cmisbzzw200vi19dd948o7prr",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "uw3plro2k32vpssfvsirm61w",
"parentId": "cmisbzzw200vf19ddqozrxbod",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uw3plro2k32vpssfvsirm61w",
"inchikey": "HMNKTRSOROOSPP-UHFFFAOYSA-N",
"smiles": "CCc1cccc(O)c1"
},
"children": []
}
]
},
{
"id": "cmisbzzw200vg19dd7zgcggig",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzw200vd19ddnz3ftnas",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzw200ve19dd6msl6btl",
"routeId": "cmisbzzw100vb19ddxokyol09",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzzw200vc19dd3c3ai505",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
}
]
}
}