Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1c(I)cnc(Cl)c1Br
InChiKey
BWNQIBAJCUQBRQ-UHFFFAOYSA-N
Route Content Hash
2b70f2f0631ed14f858f5e1fa75d46c4816e90837954e981356c5940b39333e2
Route Signature
81f70b6d8b7eff7fc659217880758a703293dd5e93df12e036473f9f2fb28ff3
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": "cmisbzzr700du19ddh47jpjts",
"signature": "81f70b6d8b7eff7fc659217880758a703293dd5e93df12e036473f9f2fb28ff3",
"contentHash": "2b70f2f0631ed14f858f5e1fa75d46c4816e90837954e981356c5940b39333e2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cr5008na8dddpccgnbc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04795",
"moleculeId": "v1tfjr828pkdruz1c1e82vkz",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v1tfjr828pkdruz1c1e82vkz",
"inchikey": "BWNQIBAJCUQBRQ-UHFFFAOYSA-N",
"smiles": "Nc1c(I)cnc(Cl)c1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzzr700dv19ddgzngop63",
"routeId": "cmisbzzr700du19ddh47jpjts",
"moleculeId": "v1tfjr828pkdruz1c1e82vkz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0881;1824242\",\"rsmi\":\"O=C1CCC(=O)N1[I:10].[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][cH:9]1>CC(=O)O>[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][c:9]1[I:10]\"}",
"molecule": {
"id": "v1tfjr828pkdruz1c1e82vkz",
"inchikey": "BWNQIBAJCUQBRQ-UHFFFAOYSA-N",
"smiles": "Nc1c(I)cnc(Cl)c1Br"
},
"children": [
{
"id": "cmisbzzr700dw19ddm92lq7gv",
"routeId": "cmisbzzr700du19ddh47jpjts",
"moleculeId": "xmh2w6u54a5rpaez60snlefo",
"parentId": "cmisbzzr700dv19ddgzngop63",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016951A1;0879;1824241\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[NH2:1][c:2]1[cH:3][c:5]([Cl:6])[n:7][cH:8][cH:9]1>CC(=O)O>[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][cH:9]1\"}",
"molecule": {
"id": "xmh2w6u54a5rpaez60snlefo",
"inchikey": "KTWAUKYSQFZIET-UHFFFAOYSA-N",
"smiles": "Nc1ccnc(Cl)c1Br"
},
"children": [
{
"id": "cmisbzzr800dy19dd0u40lj4p",
"routeId": "cmisbzzr700du19ddh47jpjts",
"moleculeId": "id661sa426cloc5kep1tmj0p",
"parentId": "cmisbzzr700dw19ddm92lq7gv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "id661sa426cloc5kep1tmj0p",
"inchikey": "BLBDTBCGPHPIJK-UHFFFAOYSA-N",
"smiles": "Nc1ccnc(Cl)c1"
},
"children": []
},
{
"id": "cmisbzzr800dz19ddqoibq9ic",
"routeId": "cmisbzzr700du19ddh47jpjts",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzzr700dw19ddm92lq7gv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisbzzr800dx19ddtg0xjy76",
"routeId": "cmisbzzr700du19ddh47jpjts",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisbzzr700dv19ddgzngop63",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
}
]
}
}