Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChiKey
MPTJGERZZDWJOR-UHFFFAOYSA-N
Route Content Hash
8df0ebba69e592f4b4268ae47de17a3f46c1bd69779b3caa5c5e8c475c05129b
Route Signature
c2d75572c2aa35c2d4bf10cc4cb92fe512f0907a6c2634d28e968975be9988d3
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": "cmisc0a7q017p7qddlc21wm34",
"signature": "c2d75572c2aa35c2d4bf10cc4cb92fe512f0907a6c2634d28e968975be9988d3",
"contentHash": "8df0ebba69e592f4b4268ae47de17a3f46c1bd69779b3caa5c5e8c475c05129b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7q017o7qdd0t4fkikq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06793",
"moleculeId": "tzmuvy1zwvev98dxglb4r04j",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tzmuvy1zwvev98dxglb4r04j",
"inchikey": "MPTJGERZZDWJOR-UHFFFAOYSA-N",
"smiles": "CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7q017q7qddm05iprui",
"routeId": "cmisc0a7q017p7qddlc21wm34",
"moleculeId": "tzmuvy1zwvev98dxglb4r04j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05219871;;273990\",\"rsmi\":\"Br[CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1.[CH3:1][NH:2][C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]([C:18]([NH2:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][N:2]([CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]([C:18]([NH2:19])=[O:20])([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "tzmuvy1zwvev98dxglb4r04j",
"inchikey": "MPTJGERZZDWJOR-UHFFFAOYSA-N",
"smiles": "CN(CCc1ccc(F)cc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0a7q017r7qddpcyh2iib",
"routeId": "cmisc0a7q017p7qddlc21wm34",
"moleculeId": "f7zcar039owy8i4ljrqsgapw",
"parentId": "cmisc0a7q017q7qddm05iprui",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05219871;;274004\",\"rsmi\":\"c1ccc(C[N:2]([CH3:1])[C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][C:8]([C:9]([NH2:10])=[O:11])([c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)cc1>CO.O=CO.[Pd]>[CH3:1][NH:2][C:3]([CH3:4])([CH3:5])[CH2:6][CH2:7][C:8]([C:9]([NH2:10])=[O:11])([c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "f7zcar039owy8i4ljrqsgapw",
"inchikey": "KCXGGTHXRVWJQL-UHFFFAOYSA-N",
"smiles": "CNC(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0a7r017t7qddczxh6eq3",
"routeId": "cmisc0a7q017p7qddlc21wm34",
"moleculeId": "mbemaxilltbauzi5tlvhhgr6",
"parentId": "cmisc0a7q017r7qddpcyh2iib",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05219871;;273973\",\"rsmi\":\"O=S(=O)(O)[OH:18].[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]([C:16]#[N:17])([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>[Na+].O>[CH3:1][N:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]([C:16]([NH2:17])=[O:18])([c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "mbemaxilltbauzi5tlvhhgr6",
"inchikey": "HLOVAJXNKNMXKH-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccccc1)C(C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0a7r017u7qddzx9vz4d5",
"routeId": "cmisc0a7q017p7qddlc21wm34",
"moleculeId": "p4xamvmyct6d8kcyus1smap9",
"parentId": "cmisc0a7r017t7qddczxh6eq3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p4xamvmyct6d8kcyus1smap9",
"inchikey": "ITKRXWQNSKNBFW-UHFFFAOYSA-N",
"smiles": "CN(Cc1ccccc1)C(C)(C)CCC(C#N)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0a7r017v7qddkyum4xp7",
"routeId": "cmisc0a7q017p7qddlc21wm34",
"moleculeId": "en60sugxvljwzuvowb7ulln3",
"parentId": "cmisc0a7r017t7qddczxh6eq3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "en60sugxvljwzuvowb7ulln3",
"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a7r017s7qddi484eqvj",
"routeId": "cmisc0a7q017p7qddlc21wm34",
"moleculeId": "sl81lb16ns37y3ifcuwc35lo",
"parentId": "cmisc0a7q017q7qddm05iprui",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sl81lb16ns37y3ifcuwc35lo",
"inchikey": "FLRUNCJXOVYWDH-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CCBr)cc1"
},
"children": []
}
]
}
}