Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1CCCN(CC2CCCCC2)C1=O
InChiKey
DOICPMGGGGKBQT-UHFFFAOYSA-N
Route Content Hash
f3fd1660ce86c758fe1b34f99b75d1b9d4cad2c6cbc02a738d5605a489affad9
Route Signature
94e6a22a31b84888ef40efb7eac0f46fa7dd0ccad8785ec684861ad055989171
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09wr00587qddo1sjvnmn",
"signature": "94e6a22a31b84888ef40efb7eac0f46fa7dd0ccad8785ec684861ad055989171",
"contentHash": "f3fd1660ce86c758fe1b34f99b75d1b9d4cad2c6cbc02a738d5605a489affad9",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wr00577qddmaafohfj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08286",
"moleculeId": "qr20lrksurfrmqkzg6h9l1fl",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qr20lrksurfrmqkzg6h9l1fl",
"inchikey": "DOICPMGGGGKBQT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(CC2CCCCC2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wr00597qddzoj66c24",
"routeId": "cmisc09wr00587qddo1sjvnmn",
"moleculeId": "qr20lrksurfrmqkzg6h9l1fl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150031670A1;0324;1645137\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH2:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[C:18]1=[O:19]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([CH2:11][CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]2)[C:18]1=[O:19]\"}",
"molecule": {
"id": "qr20lrksurfrmqkzg6h9l1fl",
"inchikey": "DOICPMGGGGKBQT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(CC2CCCCC2)C1=O"
},
"children": [
{
"id": "cmisc09wr005a7qdd91jtwvjj",
"routeId": "cmisc09wr00587qddo1sjvnmn",
"moleculeId": "z510cjm7wc5k5m5dv1mtnyb6",
"parentId": "cmisc09wr00597qddzoj66c24",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z510cjm7wc5k5m5dv1mtnyb6",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"children": []
},
{
"id": "cmisc09ws005b7qdd7t31co7j",
"routeId": "cmisc09wr00587qddo1sjvnmn",
"moleculeId": "hklys57xc2nb34i9m2sarquv",
"parentId": "cmisc09wr00597qddzoj66c24",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150031670A1;0316;1645136\",\"rsmi\":\"Br[CH2:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1.[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][NH:7]1>CN(C)C=O.[HH].[Na+]>[O:1]=[C:2]1[CH2:3][CH2:4][CH2:5][CH2:6][N:7]1[CH2:8][CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1\"}",
"molecule": {
"id": "hklys57xc2nb34i9m2sarquv",
"inchikey": "PJGGZNHVMRLABH-UHFFFAOYSA-N",
"smiles": "O=C1CCCCN1CC1CCCCC1"
},
"children": [
{
"id": "cmisc09ws005c7qddl1ph14ch",
"routeId": "cmisc09wr00587qddo1sjvnmn",
"moleculeId": "yh9q6pe6rn4yc81o8pjiuh4b",
"parentId": "cmisc09ws005b7qdd7t31co7j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yh9q6pe6rn4yc81o8pjiuh4b",
"inchikey": "UUWSLBWDFJMSFP-UHFFFAOYSA-N",
"smiles": "BrCC1CCCCC1"
},
"children": []
},
{
"id": "cmisc09ws005d7qddxrr63vco",
"routeId": "cmisc09wr00587qddo1sjvnmn",
"moleculeId": "fh1hpdd4w6ov9g34ziv167bm",
"parentId": "cmisc09ws005b7qdd7t31co7j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fh1hpdd4w6ov9g34ziv167bm",
"inchikey": "XUWHAWMETYGRKB-UHFFFAOYSA-N",
"smiles": "O=C1CCCCN1"
},
"children": []
}
]
}
]
}
}