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 Content Hash
e000d3152873fa9290ce6b87d2409f8234dfeafd2c551fea7e5cac3daa639051
Route Signature
d429ff321df40433f3ab8368ddbe5801fcad025191021e791854782664ae955d
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc09x6006h7qddqi3zkgvc",
"signature": "d429ff321df40433f3ab8368ddbe5801fcad025191021e791854782664ae955d",
"contentHash": "e000d3152873fa9290ce6b87d2409f8234dfeafd2c551fea7e5cac3daa639051",
"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,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307520A1;0348;1777648\",\"rsmi\":\"Cl[Si:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[CH3:16].[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][OH:9])[cH:17][n:18]2[cH:19][cH:20]1>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][O:9][Si:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][n:18]2[cH:19][cH:20]1\"}",
"molecule": {
"id": "t6ejlq1wefbf57e6wov8y4fg",
"inchikey": "JNNYMIDSFGQLGL-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO[Si](C)(C)C(C)(C)C)[nH]c(=O)c12"
},
"children": [
{
"id": "cmisc09x6006j7qddtrhp0vfy",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc09x6006i7qddupq00tuw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"children": []
},
{
"id": "cmisc09x7006k7qddeqpkzc2b",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "l4jy1u57kfdbauewa311momv",
"parentId": "cmisc09x6006i7qddupq00tuw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150307520A1;0346;1777647\",\"rsmi\":\"CCO[C:8]([c:7]1[nH:6][c:4](=[O:5])[c:3]2[c:2]([CH3:1])[cH:13][cH:12][n:11]2[cH:10]1)=[O:9]>B.C1CCOC1.C1CCOC1.CCOC(C)=O.O.O.Cl.[Na+]>[CH3:1][c:2]1[c:3]2[c:4](=[O:5])[nH:6][c:7]([CH2:8][OH:9])[cH:10][n:11]2[cH:12][cH:13]1\"}",
"molecule": {
"id": "l4jy1u57kfdbauewa311momv",
"inchikey": "ZKKJJEGRDAAICB-UHFFFAOYSA-N",
"smiles": "Cc1ccn2cc(CO)[nH]c(=O)c12"
},
"children": [
{
"id": "cmisc09x7006l7qdd1nz68aeu",
"routeId": "cmisc09x6006h7qddqi3zkgvc",
"moleculeId": "norowqfjyp1ybrw7imo3qtjh",
"parentId": "cmisc09x7006k7qddeqpkzc2b",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "norowqfjyp1ybrw7imo3qtjh",
"inchikey": "IIHICPRHXPAIJV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2ccc(C)c2c(=O)[nH]1"
},
"children": []
}
]
}
]
}
}