Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCNC3=O)ncc1Cl
InChiKey
FMUNUSNOUIOUBK-UHFFFAOYSA-N
Route Content Hash
bfff1a96eb5c8e74983053a3c83f7f5530a718979139e64b9083a274b137f7ca
Route Signature
5f256311ef7afd4cd285a296d546d08f57b871f7df1d2ffa210a2766b24aa29f
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07ku007j5iddhpwauq50",
"signature": "5f256311ef7afd4cd285a296d546d08f57b871f7df1d2ffa210a2766b24aa29f",
"contentHash": "bfff1a96eb5c8e74983053a3c83f7f5530a718979139e64b9083a274b137f7ca",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07ku007i5iddzl0gvp9j",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06394",
"moleculeId": "cji1ncyfnebc9xamcvmmj0w6",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "cji1ncyfnebc9xamcvmmj0w6",
"inchikey": "FMUNUSNOUIOUBK-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCNC3=O)ncc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07kv007k5iddmhd7qgtz",
"routeId": "cmisc07ku007j5iddhpwauq50",
"moleculeId": "cji1ncyfnebc9xamcvmmj0w6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120165519A1;3301;1234725\",\"rsmi\":\"Cl[c:10]1[n:9][c:8]([NH:7][c:6]2[c:5]([C:3]([NH:2][CH3:1])=[O:4])[cH:31][cH:30][cH:29][cH:28]2)[c:26]([Cl:27])[cH:25][n:24]1.[NH2:11][c:12]1[cH:13][c:14]2[c:15]([cH:16][cH:17]1)[C:18](=[O:19])[NH:20][CH2:21][CH2:22][O:23]2>C1COCCO1.Cl.O>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[n:9][c:10]([NH:11][c:12]3[cH:13][c:14]4[c:15]([cH:16][cH:17]3)[C:18](=[O:19])[NH:20][CH2:21][CH2:22][O:23]4)[n:24][cH:25][c:26]2[Cl:27])[cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "cji1ncyfnebc9xamcvmmj0w6",
"inchikey": "FMUNUSNOUIOUBK-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCNC3=O)ncc1Cl"
},
"children": [
{
"id": "cmisc07kv007l5iddhzcyi8kb",
"routeId": "cmisc07ku007j5iddhpwauq50",
"moleculeId": "lnmp3ire834o9x47ub59foii",
"parentId": "cmisc07kv007k5iddmhd7qgtz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120165519A1;2606;1234370\",\"rsmi\":\"Cl[c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[Cl:15].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:16][cH:17][cH:18][cH:19]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]2[Cl:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "lnmp3ire834o9x47ub59foii",
"inchikey": "NRPNUOKRHRYIBP-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccccc1Nc1nc(Cl)ncc1Cl"
},
"children": [
{
"id": "cmisc07kv007n5iddn8bogw4n",
"routeId": "cmisc07ku007j5iddhpwauq50",
"moleculeId": "ddsfkehm5c59sr0zxrlhg1sb",
"parentId": "cmisc07kv007l5iddhzcyi8kb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ddsfkehm5c59sr0zxrlhg1sb",
"inchikey": "KIMWOULVHFLJIU-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccccc1N"
},
"children": []
},
{
"id": "cmisc07kw007o5iddvz0tqkh4",
"routeId": "cmisc07ku007j5iddhpwauq50",
"moleculeId": "cdnzdi3xs3zek9drhtit5f1c",
"parentId": "cmisc07kv007l5iddhzcyi8kb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cdnzdi3xs3zek9drhtit5f1c",
"inchikey": "GIKMWFAAEIACRF-UHFFFAOYSA-N",
"smiles": "Clc1ncc(Cl)c(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc07kv007m5iddbxh5oba2",
"routeId": "cmisc07ku007j5iddhpwauq50",
"moleculeId": "ggv4aipdkhtu0g4du1w0gwvk",
"parentId": "cmisc07kv007k5iddmhd7qgtz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120165519A1;3300;1234724\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[C:8](=[O:9])[NH:10][CH2:11][CH2:12][O:13]2>CCO.CN(C)C=O.[Pd]>[NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[C:8](=[O:9])[NH:10][CH2:11][CH2:12][O:13]2\"}",
"molecule": {
"id": "ggv4aipdkhtu0g4du1w0gwvk",
"inchikey": "BFIAJFBYQMCOSL-UHFFFAOYSA-N",
"smiles": "Nc1ccc2c(c1)OCCNC2=O"
},
"children": [
{
"id": "cmisc07kw007p5idd8d94urjk",
"routeId": "cmisc07ku007j5iddhpwauq50",
"moleculeId": "ivi89kzpj3i9o391ukzbtyk1",
"parentId": "cmisc07kv007m5iddbxh5oba2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ivi89kzpj3i9o391ukzbtyk1",
"inchikey": "UXBRMBQHYAHMLD-UHFFFAOYSA-N",
"smiles": "O=C1NCCOc2cc([N+](=O)[O-])ccc21"
},
"children": []
}
]
}
]
}
}