Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N(Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1)C1CC1
InChiKey
PYGGSCQLQQQAIE-LBPRGKRZSA-N
Route Content Hash
b037518fec0fbe92ae59ab175f4046f8b354d2d3a4b1cef7faa968f38cd93cd6
Route Signature
eec3786cdeceb1a88ad3eda392b8fbc39752b144452d52d2b6b1c5aae2b28650
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a4100ud7qddzy5gc5x0",
"signature": "eec3786cdeceb1a88ad3eda392b8fbc39752b144452d52d2b6b1c5aae2b28650",
"contentHash": "b037518fec0fbe92ae59ab175f4046f8b354d2d3a4b1cef7faa968f38cd93cd6",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4000uc7qdd2lm2a13d",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06128",
"moleculeId": "qjjpenagrebicju4hd728zik",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qjjpenagrebicju4hd728zik",
"inchikey": "PYGGSCQLQQQAIE-LBPRGKRZSA-N",
"smiles": "CC(=O)N(Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1)C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4100ue7qdd72w3iylf",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "qjjpenagrebicju4hd728zik",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083365A1;0919;1855334\",\"rsmi\":\"Cl[c:8]1[n:7][c:6]([CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH:27]2[CH2:28][CH2:29]2)[cH:26][cH:25][n:24]1.[NH2:9][C@@H:10]([CH3:11])[c:12]1[cH:13][c:14]2[cH:15][c:16]([Cl:17])[cH:18][cH:19][c:20]2[nH:21][c:22]1=[O:23]>CCN(C(C)C)C(C)C.CS(C)=O.Cl.O>[CH3:1][C:2](=[O:3])[N:4]([CH2:5][c:6]1[n:7][c:8]([NH:9][C@@H:10]([CH3:11])[c:12]2[cH:13][c:14]3[cH:15][c:16]([Cl:17])[cH:18][cH:19][c:20]3[nH:21][c:22]2=[O:23])[n:24][cH:25][cH:26]1)[CH:27]1[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "qjjpenagrebicju4hd728zik",
"inchikey": "PYGGSCQLQQQAIE-LBPRGKRZSA-N",
"smiles": "CC(=O)N(Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1)C1CC1"
},
"children": [
{
"id": "cmisc0a4100uf7qddgyvvpgyb",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "fzl4j1dgqtncl7tpaufacymv",
"parentId": "cmisc0a4100ue7qdd72w3iylf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083365A1;0917;1855333\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH:4]([CH2:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][cH:12]1)[CH:13]1[CH2:14][CH2:15]1>ClCCl.O>[CH3:1][C:2](=[O:3])[N:4]([CH2:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][cH:12]1)[CH:13]1[CH2:14][CH2:15]1\"}",
"molecule": {
"id": "fzl4j1dgqtncl7tpaufacymv",
"inchikey": "ZXBKLUXHPPYMPI-UHFFFAOYSA-N",
"smiles": "CC(=O)N(Cc1ccnc(Cl)n1)C1CC1"
},
"children": [
{
"id": "cmisc0a4100uh7qddz5e05uae",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc0a4100uf7qddgyvvpgyb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a4200ui7qddx44tcyok",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "mgzvry54cbpjv1z0la38w27j",
"parentId": "cmisc0a4100uf7qddgyvvpgyb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160083365A1;0719;1855257\",\"rsmi\":\"Cl[CH2:7][c:6]1[cH:5][cH:4][n:3][c:2]([Cl:1])[n:12]1.[NH2:8][CH:9]1[CH2:10][CH2:11]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6]([CH2:7][NH:8][CH:9]2[CH2:10][CH2:11]2)[n:12]1\"}",
"molecule": {
"id": "mgzvry54cbpjv1z0la38w27j",
"inchikey": "XEJWSLRUNWUNGQ-UHFFFAOYSA-N",
"smiles": "Clc1nccc(CNC2CC2)n1"
},
"children": [
{
"id": "cmisc0a4200uj7qdd96e8wkme",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "px98y45q01h6edz3mdmktz01",
"parentId": "cmisc0a4200ui7qddx44tcyok",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "px98y45q01h6edz3mdmktz01",
"inchikey": "HNHVCSCFJSKSQK-UHFFFAOYSA-N",
"smiles": "ClCc1ccnc(Cl)n1"
},
"children": []
},
{
"id": "cmisc0a4200uk7qddyl9co3ii",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "ya6eumjyrku4e3b8ymv16cax",
"parentId": "cmisc0a4200ui7qddx44tcyok",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ya6eumjyrku4e3b8ymv16cax",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a4100ug7qddrgwwur5c",
"routeId": "cmisc0a4100ud7qddzy5gc5x0",
"moleculeId": "ftzvvo5q9mnyxglep0ywej3x",
"parentId": "cmisc0a4100ue7qdd72w3iylf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ftzvvo5q9mnyxglep0ywej3x",
"inchikey": "ZUQJYZAPOPVHNH-LURJTMIESA-N",
"smiles": "C[C@H](N)c1cc2cc(Cl)ccc2[nH]c1=O"
},
"children": []
}
]
}
}