Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1
InChiKey
XBVQHPUNJUMRBD-UHFFFAOYSA-N
Route Content Hash
a21ed51387f35acc92979c04f762570314ea07320ad2c86f96894f4ded7b4ece
Route Signature
7a94e1f90fe060e738a274953b4457d091ef2a32c9c339157fc2ceee5dd5e1e3
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzsl00iw19dd28niuk8v",
"signature": "7a94e1f90fe060e738a274953b4457d091ef2a32c9c339157fc2ceee5dd5e1e3",
"contentHash": "a21ed51387f35acc92979c04f762570314ea07320ad2c86f96894f4ded7b4ece",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cs100bha8ddoe1ma6ji",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07680",
"moleculeId": "oj3mpxkyhj5z6ycdvzqjj7y0",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oj3mpxkyhj5z6ycdvzqjj7y0",
"inchikey": "XBVQHPUNJUMRBD-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzsl00ix19ddl11oxb6a",
"routeId": "cmisbzzsl00iw19dd28niuk8v",
"moleculeId": "oj3mpxkyhj5z6ycdvzqjj7y0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05283248;;288488\",\"rsmi\":\"F[c:15]1[c:11]([N+:12](=[O:13])[O-:14])[c:9]([F:10])[c:7]([F:8])[c:6]([N:5]2[CH2:4][CH2:3][N:2]([CH3:1])[CH2:23][CH2:22]2)[c:20]1[F:21].[NH2:16][CH:17]1[CH2:18][CH2:19]1>CCN(CC)CC>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([NH:16][CH:17]3[CH2:18][CH2:19]3)[c:20]2[F:21])[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "oj3mpxkyhj5z6ycdvzqjj7y0",
"inchikey": "XBVQHPUNJUMRBD-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1"
},
"children": [
{
"id": "cmisbzzsl00iy19dd9hjoqdwv",
"routeId": "cmisbzzsl00iw19dd28niuk8v",
"moleculeId": "o0gmjszirrj0joi3l886t91y",
"parentId": "cmisbzzsl00ix19ddl11oxb6a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05283248;;288487\",\"rsmi\":\"F[c:6]1[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[c:17]1[F:18].[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:19][CH2:20]1>CCN(CC)CC.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[c:17]2[F:18])[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "o0gmjszirrj0joi3l886t91y",
"inchikey": "UWNLJEYXQNJHNX-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)CC1"
},
"children": [
{
"id": "cmisbzzsm00j019ddg12tdrlj",
"routeId": "cmisbzzsl00iw19dd28niuk8v",
"moleculeId": "y51uux2mzdis194now2yv0ok",
"parentId": "cmisbzzsl00iy19dd9hjoqdwv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y51uux2mzdis194now2yv0ok",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"children": []
},
{
"id": "cmisbzzsm00j119dd1utc0c92",
"routeId": "cmisbzzsl00iw19dd28niuk8v",
"moleculeId": "sidtwyb3vu9p3cpltfryc9l3",
"parentId": "cmisbzzsl00iy19dd9hjoqdwv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sidtwyb3vu9p3cpltfryc9l3",
"inchikey": "INUOFQAJCYUOJR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F"
},
"children": []
}
]
},
{
"id": "cmisbzzsm00iz19ddkmt93bec",
"routeId": "cmisbzzsl00iw19dd28niuk8v",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisbzzsl00ix19ddl11oxb6a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
}