Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC
InChiKey
BONXBBRIQDYFKD-UHFFFAOYSA-N
Route Signature
f0812c30fc6ebf79b2f2b1c44d0baa29c6672da69448ef53dfa710370f0101b7
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09xk007z7qdd05fi5fms",
"signature": "f0812c30fc6ebf79b2f2b1c44d0baa29c6672da69448ef53dfa710370f0101b7",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xk007y7qdd9o3oudde",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09875",
"moleculeId": "u43rf8pepnlif4g3p92e354h",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "u43rf8pepnlif4g3p92e354h",
"inchikey": "BONXBBRIQDYFKD-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xl00807qddzsavknla",
"routeId": "cmisc09xk007z7qdd05fi5fms",
"moleculeId": "u43rf8pepnlif4g3p92e354h",
"parentId": null,
"reactionStepId": "xgqfvt8zo2fn15bvwv0lw0dx",
"isLeaf": false,
"molecule": {
"id": "u43rf8pepnlif4g3p92e354h",
"inchikey": "BONXBBRIQDYFKD-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C(=O)OC)c1nc(OC)nc(OC)c1SC"
},
"reactionStep": {
"id": "xgqfvt8zo2fn15bvwv0lw0dx",
"reactionHash": "c0b0b85b8fbabc30770c005037f0843109fc11e750ca400482eecc18f8bbff96",
"template": null,
"metadata": "{\"ID\":\"US20140178360A1;1316;1541681\",\"rsmi\":\"Cl[c:10]1[n:11][c:12]([O:13][CH3:14])[n:15][c:16]([O:17][CH3:18])[c:19]1[S:20][CH3:21].[CH3:1][O:2][C:3](=[O:4])[CH2:5][C:6](=[O:7])[O:8][CH3:9]>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([C:6](=[O:7])[O:8][CH3:9])[c:10]1[n:11][c:12]([O:13][CH3:14])[n:15][c:16]([O:17][CH3:18])[c:19]1[S:20][CH3:21]\"}"
},
"children": [
{
"id": "cmisc09xl00817qdd1nulc7td",
"routeId": "cmisc09xk007z7qdd05fi5fms",
"moleculeId": "oavkjo86unoqpfhx3bbimygu",
"parentId": "cmisc09xl00807qddzsavknla",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oavkjo86unoqpfhx3bbimygu",
"inchikey": "BEPAFCGSDWSTEL-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(=O)OC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xl00827qddab2h0ygz",
"routeId": "cmisc09xk007z7qdd05fi5fms",
"moleculeId": "ztpon6xoyppcehhtlfvyoi3t",
"parentId": "cmisc09xl00807qddzsavknla",
"reactionStepId": "rdp7kc91jf4pply6siissbgu",
"isLeaf": false,
"molecule": {
"id": "ztpon6xoyppcehhtlfvyoi3t",
"inchikey": "SEYKEMHUCORTTB-UHFFFAOYSA-N",
"smiles": "COc1nc(Cl)c(SC)c(OC)n1"
},
"reactionStep": {
"id": "rdp7kc91jf4pply6siissbgu",
"reactionHash": "ea9b2b85e603d79698d74462bd7d5af567c708ce5b5b3c9972b8ec322c9c19d1",
"template": null,
"metadata": "{\"ID\":\"US20140178360A1;1313;1541680\",\"rsmi\":\"Cl[c:3]1[n:4][c:5](Cl)[c:8]([S:9][CH3:10])[c:11]([Cl:12])[n:13]1.[CH3:1][OH:2].[OH:6][CH3:7]>[Na+]>[CH3:1][O:2][c:3]1[n:4][c:5]([O:6][CH3:7])[c:8]([S:9][CH3:10])[c:11]([Cl:12])[n:13]1\"}"
},
"children": [
{
"id": "cmisc09xl00837qddcnhxonoq",
"routeId": "cmisc09xk007z7qdd05fi5fms",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc09xl00827qddab2h0ygz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xl00847qdd7v99u81b",
"routeId": "cmisc09xk007z7qdd05fi5fms",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc09xl00827qddab2h0ygz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09xl00857qddrulo73mw",
"routeId": "cmisc09xk007z7qdd05fi5fms",
"moleculeId": "ko709qwcwkg88ahu8ekwnwig",
"parentId": "cmisc09xl00827qddab2h0ygz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ko709qwcwkg88ahu8ekwnwig",
"inchikey": "DDWBEROMBZXLNB-UHFFFAOYSA-N",
"smiles": "CSc1c(Cl)nc(Cl)nc1Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}