Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12
InChiKey
JNNYMIDSFGQLGL-UHFFFAOYSA-N
Route Signature
d429ff321df40433f3ab8368ddbe5801fcad025191021e791854782664ae955d
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09x6006h7qddqi3zkgvc",
"signature": "d429ff321df40433f3ab8368ddbe5801fcad025191021e791854782664ae955d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09x6006g7qddyrtnimlr",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08222",
"moleculeId": "t6ejlq1wefbf57e6wov8y4fg",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t6ejlq1wefbf57e6wov8y4fg",
"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09x6006i7qddupq00tuw",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "t6ejlq1wefbf57e6wov8y4fg",
"parentId": null,
"reactionStepId": "zs6moifhf6e37rjddrlynzwf",
"isLeaf": false,
"molecule": {
"id": "t6ejlq1wefbf57e6wov8y4fg",
"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"reactionStep": {
"id": "zs6moifhf6e37rjddrlynzwf",
"reactionHash": "4cdd3e59e8d311f5d33e491ad644700ca161f072987f8a1ca53c664b855e397f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc09x6006j7qddtrhp0vfy",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc09x6006i7qddupq00tuw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09x7006k7qddeqpkzc2b",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "l4jy1u57kfdbauewa311momv",
"parentId": "cmisc09x6006i7qddupq00tuw",
"reactionStepId": "ojff8o4ndpsbw01rc431a15c",
"isLeaf": false,
"molecule": {
"id": "l4jy1u57kfdbauewa311momv",
"inchikey": "ZKKJJEGRDAAICB-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12"
},
"reactionStep": {
"id": "ojff8o4ndpsbw01rc431a15c",
"reactionHash": "d66f908090d31d2a2211317c8990b5445587cf39cfb2ef925bb96d1f7654ea53",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc09x7006l7qdd1nz68aeu",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "norowqfjyp1ybrw7imo3qtjh",
"parentId": "cmisc09x7006k7qddeqpkzc2b",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "norowqfjyp1ybrw7imo3qtjh",
"inchikey": "IIHICPRHXPAIJV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}