Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cn1cncc1CO
InChiKey
QHLQRYOQMUYPSS-UHFFFAOYSA-N
Route Content Hash
076b6124fc8890d86e62afe5ceb75e2f96c09d69128bd0064d1c1aa69e03e743
Route Signature
e8b0962d8bb9d96e9e03699d526d5dfca09fff9215eece4ad55e45ca4e8bcc83
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": "cmisbzzqa00ao19dd40ox5vej",
"signature": "e8b0962d8bb9d96e9e03699d526d5dfca09fff9215eece4ad55e45ca4e8bcc83",
"contentHash": "076b6124fc8890d86e62afe5ceb75e2f96c09d69128bd0064d1c1aa69e03e743",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzzqa00an19ddlpi8t5n4",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-05206",
"moleculeId": "qbap36dz5pxyhnmrqh6fos72",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qbap36dz5pxyhnmrqh6fos72",
"inchikey": "QHLQRYOQMUYPSS-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1cncc1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzqa00ap19ddwxipcov1",
"routeId": "cmisbzzqa00ao19dd40ox5vej",
"moleculeId": "qbap36dz5pxyhnmrqh6fos72",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040235822A1;2337;207963\",\"rsmi\":\"S[c:6]1[n:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[c:9]([CH2:10][OH:11])[cH:8][n:7]1>O.O=C(O)O.O=NO.O=[N+]([O-])O.[K+].[K+].[Na+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[cH:6][n:7][cH:8][c:9]1[CH2:10][OH:11]\"}",
"molecule": {
"id": "qbap36dz5pxyhnmrqh6fos72",
"inchikey": "QHLQRYOQMUYPSS-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1cncc1CO"
},
"children": [
{
"id": "cmisbzzqa00aq19ddl7nyib9e",
"routeId": "cmisbzzqa00ao19dd40ox5vej",
"moleculeId": "vxfc2mld33iei8z4diisw1pv",
"parentId": "cmisbzzqa00ap19ddwxipcov1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040235822A1;2335;207962\",\"rsmi\":\"OCC1(O)CO[C:6](O)([CH2:7][OH:8])[CH2:9]O1.[CH3:1][CH:2]([CH3:3])[CH2:4][NH2:5].[N:10]#[C:11][SH:12]>CC(=O)O.CCCCO.Cl.O.[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[c:6]([CH2:7][OH:8])[cH:9][n:10][c:11]1[SH:12]\"}",
"molecule": {
"id": "vxfc2mld33iei8z4diisw1pv",
"inchikey": "HWJHJMPLIWYDLE-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1c(CO)cnc1S"
},
"children": [
{
"id": "cmisbzzqb00ar19dd2r60gkad",
"routeId": "cmisbzzqa00ao19dd40ox5vej",
"moleculeId": "ler9qk53ocwco7wrz7845ks5",
"parentId": "cmisbzzqa00aq19ddl7nyib9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ler9qk53ocwco7wrz7845ks5",
"inchikey": "KDSNLYIMUZNERS-UHFFFAOYSA-N",
"smiles": "CC(C)CN"
},
"children": []
},
{
"id": "cmisbzzqb00as19ddke88c8gl",
"routeId": "cmisbzzqa00ao19dd40ox5vej",
"moleculeId": "avjb2f3bkkscl37k75e5uv41",
"parentId": "cmisbzzqa00aq19ddl7nyib9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "avjb2f3bkkscl37k75e5uv41",
"inchikey": "ZMZDMBWJUHKJPS-UHFFFAOYSA-N",
"smiles": "N#CS"
},
"children": []
},
{
"id": "cmisbzzqb00at19dduz1ypva5",
"routeId": "cmisbzzqa00ao19dd40ox5vej",
"moleculeId": "mhya4pz2lh6spkbvxc39ddxf",
"parentId": "cmisbzzqa00aq19ddl7nyib9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mhya4pz2lh6spkbvxc39ddxf",
"inchikey": "KEQUNHIAUQQPAC-UHFFFAOYSA-N",
"smiles": "OCC1(O)COC(O)(CO)CO1"
},
"children": []
}
]
}
]
}
}