Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1
InChiKey
LBZQFFFTLYPPTJ-UHFFFAOYSA-N
Route Content Hash
8958280a517f60e2ff2a6b9715359192c069ec7ebc43fd3779593dc1ef3d81a6
Route Signature
7f5edf0590a37f57bfee529525b10cc0ebc168b58fad67090f01b70e474433b0
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": "cmisc07k6005j5iddo4p5q93s",
"signature": "7f5edf0590a37f57bfee529525b10cc0ebc168b58fad67090f01b70e474433b0",
"contentHash": "8958280a517f60e2ff2a6b9715359192c069ec7ebc43fd3779593dc1ef3d81a6",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07k6005i5iddnzdkl1as",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08884",
"moleculeId": "yj993eqxcya4bb6ctidq6taf",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yj993eqxcya4bb6ctidq6taf",
"inchikey": "LBZQFFFTLYPPTJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07k7005k5idde5otro2e",
"routeId": "cmisc07k6005j5iddo4p5q93s",
"moleculeId": "yj993eqxcya4bb6ctidq6taf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150175747A1;0107;1713661\",\"rsmi\":\"I[c:11]1[cH:10][cH:9][c:8]([O:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:28][cH:27]1.[CH:12]#[C:13][c:14]1[cH:15][cH:16][c:17]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[cH:25][cH:26]1>CC(C)NC(C)C.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.I[Cu]I>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([C:12]#[C:13][c:14]2[cH:15][cH:16][c:17]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "yj993eqxcya4bb6ctidq6taf",
"inchikey": "LBZQFFFTLYPPTJ-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC)cc2)cc1"
},
"children": [
{
"id": "cmisc07k7005l5idddsbgoumy",
"routeId": "cmisc07k6005j5iddo4p5q93s",
"moleculeId": "l4lgj4pu38sl9w9q1lsubztr",
"parentId": "cmisc07k7005k5idde5otro2e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150175747A1;0106;1713660\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:14][cH:15]1>C1CCOC1.CO.O.[K+].O>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "l4lgj4pu38sl9w9q1lsubztr",
"inchikey": "KBIJVGKRGIADQH-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(OCCCCCC)cc1"
},
"children": [
{
"id": "cmisc07k7005n5idd9nwflnz7",
"routeId": "cmisc07k6005j5iddo4p5q93s",
"moleculeId": "ytjn7zsyv52v9m5ji68h343g",
"parentId": "cmisc07k7005l5idddsbgoumy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ytjn7zsyv52v9m5ji68h343g",
"inchikey": "XUEZGNRBUGAYLX-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(C#C[Si](C)(C)C)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07k7005m5iddftzpl5o6",
"routeId": "cmisc07k6005j5iddo4p5q93s",
"moleculeId": "y25f49v0l6p3rpvayu60f9mi",
"parentId": "cmisc07k7005k5idde5otro2e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150175747A1;0104;1713659\",\"rsmi\":\"Br[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[OH:7][c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1>CCCC[N+](CCCC)(CCCC)CCCC.Br.[K+].O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][O:7][c:8]1[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "y25f49v0l6p3rpvayu60f9mi",
"inchikey": "LGBIFIGDFFVXIW-UHFFFAOYSA-N",
"smiles": "CCCCCCOc1ccc(I)cc1"
},
"children": [
{
"id": "cmisc07k8005o5idd8k9za7b3",
"routeId": "cmisc07k6005j5iddo4p5q93s",
"moleculeId": "o3k26x8d1pm0ab9hr41bi2uu",
"parentId": "cmisc07k7005m5iddftzpl5o6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o3k26x8d1pm0ab9hr41bi2uu",
"inchikey": "MNDIARAMWBIKFW-UHFFFAOYSA-N",
"smiles": "CCCCCCBr"
},
"children": []
},
{
"id": "cmisc07k8005p5idd4yes3217",
"routeId": "cmisc07k6005j5iddo4p5q93s",
"moleculeId": "bj9two3wucyv7l9br7rxdrye",
"parentId": "cmisc07k7005m5iddftzpl5o6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bj9two3wucyv7l9br7rxdrye",
"inchikey": "VSMDINRNYYEDRN-UHFFFAOYSA-N",
"smiles": "Oc1ccc(I)cc1"
},
"children": []
}
]
}
]
}
}