Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1
InChiKey
XNHSYAMWBFAFCW-UHFFFAOYSA-N
Route Content Hash
f640495a2976ca12dcc4361f1b6aa57f4fc850b82cf010ce6749ef871649594f
Route Signature
bc758581b2796959c797fa70b547ee0374d89161b0643cdfebdd10d695845fbc
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9n01ds7qdd1eusvuc6",
"signature": "bc758581b2796959c797fa70b547ee0374d89161b0643cdfebdd10d695845fbc",
"contentHash": "f640495a2976ca12dcc4361f1b6aa57f4fc850b82cf010ce6749ef871649594f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9n01dr7qddy0q8mw7k",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02876",
"moleculeId": "e5v6dstjew25b71rkbaww9k8",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e5v6dstjew25b71rkbaww9k8",
"inchikey": "XNHSYAMWBFAFCW-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9o01dt7qddde33aqtw",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "e5v6dstjew25b71rkbaww9k8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050131022A1;0144;258870\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:7][c:6]([N:4]([C:2]([CH3:1])=[O:3])[CH3:5])[cH:18][cH:17]1>[Pd]>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([NH2:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "e5v6dstjew25b71rkbaww9k8",
"inchikey": "XNHSYAMWBFAFCW-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1ccc(N)c(N2CCCCC2)c1"
},
"children": [
{
"id": "cmisc0a9o01du7qddyb0h3w08",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "oy6wl85ap7084a9ts0tndc9c",
"parentId": "cmisc0a9o01dt7qddde33aqtw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050131022A1;0143;258869\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CCN(CC)CC.ClC(Cl)Cl.ClCCl>[CH3:1][C:2](=[O:3])[N:4]([CH3:5])[c:6]1[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "oy6wl85ap7084a9ts0tndc9c",
"inchikey": "HSRJEFSBJGHXAH-UHFFFAOYSA-N",
"smiles": "CC(=O)N(C)c1ccc([N+](=O)[O-])c(N2CCCCC2)c1"
},
"children": [
{
"id": "cmisc0a9o01dv7qddyqmthtnn",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0a9o01du7qddyb0h3w08",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0a9o01dw7qddxd0zx5tq",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "ngwjqw5qlxx6tdehkqe44gy1",
"parentId": "cmisc0a9o01du7qddyb0h3w08",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050131022A1;0142;258868\",\"rsmi\":\"F[c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1.[CH3:1][NH2:2]>CO>[CH3:1][NH:2][c:3]1[cH:4][c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "ngwjqw5qlxx6tdehkqe44gy1",
"inchikey": "ALYLXLSFWAQBJO-UHFFFAOYSA-N",
"smiles": "CNc1ccc([N+](=O)[O-])c(N2CCCCC2)c1"
},
"children": [
{
"id": "cmisc0a9o01dx7qddmlszu9k2",
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"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc0a9o01dw7qddxd0zx5tq",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc0a9p01dy7qddigr4ti84",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "sved0zwej9p06df6rh97dama",
"parentId": "cmisc0a9o01dw7qddxd0zx5tq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050131022A1;0118;258851\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15][c:13]([F:14])[cH:12]1.[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1>CCO>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([N:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]2)[cH:12][c:13]([F:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "sved0zwej9p06df6rh97dama",
"inchikey": "BWMFLDMFJWXGOC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1N1CCCCC1"
},
"children": [
{
"id": "cmisc0a9p01dz7qdd39qmu7wq",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisc0a9p01dy7qddigr4ti84",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
"id": "cmisc0a9p01e07qdda86e09vk",
"routeId": "cmisc0a9n01ds7qdd1eusvuc6",
"moleculeId": "myt16dbagtuzia14j9u0y1gz",
"parentId": "cmisc0a9p01dy7qddigr4ti84",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "myt16dbagtuzia14j9u0y1gz",
"inchikey": "RJXOVESYJFXCGI-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1F"
},
"children": []
}
]
}
]
}
]
}
]
}
}