Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)Cc1ccc(N)c(N)c1
InChiKey
CRPZLUROFHRTGC-UHFFFAOYSA-N
Route Content Hash
10d9216a3b1e5357cca581fa75d71d3f51008aa69eff7bb18eaf32dea1e9a047
Route Signature
96cd21501928916b6900b7eb1029a037c11173543698ea669532f6fa480144e3
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09yj00aw7qdd7lbxtgbn",
"signature": "96cd21501928916b6900b7eb1029a037c11173543698ea669532f6fa480144e3",
"contentHash": "10d9216a3b1e5357cca581fa75d71d3f51008aa69eff7bb18eaf32dea1e9a047",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09yj00av7qddqus3btmm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08560",
"moleculeId": "gphdp8db7ttpzn4h1tjt53ju",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gphdp8db7ttpzn4h1tjt53ju",
"inchikey": "CRPZLUROFHRTGC-UHFFFAOYSA-N",
"smiles": "NC(=O)Cc1ccc(N)c(N)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09yk00ax7qddcy8xb5nl",
"routeId": "cmisc09yj00aw7qdd7lbxtgbn",
"moleculeId": "gphdp8db7ttpzn4h1tjt53ju",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04463173;;122177\",\"rsmi\":\"[N:1]#[C:2][CH2:4][c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH2:10])[cH:11][cH:12]1.[OH2:3]>O=S(=O)(O)O.[Na+].O>[NH2:1][C:2](=[O:3])[CH2:4][c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH2:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "gphdp8db7ttpzn4h1tjt53ju",
"inchikey": "CRPZLUROFHRTGC-UHFFFAOYSA-N",
"smiles": "NC(=O)Cc1ccc(N)c(N)c1"
},
"children": [
{
"id": "cmisc09yk00ay7qddnlyvxv5k",
"routeId": "cmisc09yj00aw7qdd7lbxtgbn",
"moleculeId": "d2k4z5q3k6fxd05yl8lnjq7n",
"parentId": "cmisc09yk00ax7qddcy8xb5nl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04463173;;122176\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][c:4]([CH2:3][C:2]#[N:1])[cH:11][cH:10][c:8]1[NH2:9]>CCO.[Pd]>[N:1]#[C:2][CH2:3][c:4]1[cH:5][c:6]([NH2:7])[c:8]([NH2:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "d2k4z5q3k6fxd05yl8lnjq7n",
"inchikey": "SDYBYNIJLWRVTP-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(N)c(N)c1"
},
"children": [
{
"id": "cmisc09yk00b07qddutejy76y",
"routeId": "cmisc09yj00aw7qdd7lbxtgbn",
"moleculeId": "ekrmx60uigjrm2ee97dqn867",
"parentId": "cmisc09yk00ay7qddnlyvxv5k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ekrmx60uigjrm2ee97dqn867",
"inchikey": "GGNLMWPHWILCLH-UHFFFAOYSA-N",
"smiles": "N#CCc1ccc(N)c([N+](=O)[O-])c1"
},
"children": []
}
]
},
{
"id": "cmisc09yk00az7qddnkdddhim",
"routeId": "cmisc09yj00aw7qdd7lbxtgbn",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc09yk00ax7qddcy8xb5nl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
}