Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCCC(=CC=O)CCCCCC
InChiKey
PHQYLFJAHDWHQN-UHFFFAOYSA-N
Route Content Hash
acaf6c7fe9598237bf5ed1c7adf908e817e93ed040ecab73c363d9a36d0900d3
Route Signature
7a5cfc36634cfee3c944b180ebb3d28503455ed23ee6bb25db7a63dc6cda5828
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a6q014b7qddw6qp2g2q",
"signature": "7a5cfc36634cfee3c944b180ebb3d28503455ed23ee6bb25db7a63dc6cda5828",
"contentHash": "acaf6c7fe9598237bf5ed1c7adf908e817e93ed040ecab73c363d9a36d0900d3",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a6q014a7qdd1vn9c3fc",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05513",
"moleculeId": "o58e1nsmtstpq0ym0kpwh96x",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o58e1nsmtstpq0ym0kpwh96x",
"inchikey": "PHQYLFJAHDWHQN-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CC=O)CCCCCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a6r014c7qdd6530f9uq",
"routeId": "cmisc0a6q014b7qddw6qp2g2q",
"moleculeId": "o58e1nsmtstpq0ym0kpwh96x",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160106842A1;1243;1865189\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][OH:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]>C1CCOC1.CCOCC.CS(C)=O>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH:9]=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]\"}",
"molecule": {
"id": "o58e1nsmtstpq0ym0kpwh96x",
"inchikey": "PHQYLFJAHDWHQN-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CC=O)CCCCCC"
},
"children": [
{
"id": "cmisc0a6r014d7qddvhybqnan",
"routeId": "cmisc0a6q014b7qddw6qp2g2q",
"moleculeId": "a1txxq3hn8fzrbozifnmwjfn",
"parentId": "cmisc0a6r014c7qdd6530f9uq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160106842A1;1240;1865188\",\"rsmi\":\"CO[C:9]([CH:8]=[C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16])=[O:10]>C1CCOC1.CC(C)C[Al+]CC(C)C.[HH]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][CH2:9][OH:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]\"}",
"molecule": {
"id": "a1txxq3hn8fzrbozifnmwjfn",
"inchikey": "FXXIXXVTRZRMQP-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CCO)CCCCCC"
},
"children": [
{
"id": "cmisc0a6r014e7qddn0tputsi",
"routeId": "cmisc0a6q014b7qddw6qp2g2q",
"moleculeId": "kfyrgkerj7tvskk94iw2dxvi",
"parentId": "cmisc0a6r014d7qddvhybqnan",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160106842A1;1237;1865187\",\"rsmi\":\"COP(=O)(OC)[CH2:8][C:9](=[O:10])[O:11][CH3:12].O=[C:7]([CH2:6][CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]>C1CCOC1.Cl.[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7](=[CH:8][C:9](=[O:10])[O:11][CH3:12])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]\"}",
"molecule": {
"id": "kfyrgkerj7tvskk94iw2dxvi",
"inchikey": "UKTOGMOGCWLYGX-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=CC(=O)OC)CCCCCC"
},
"children": [
{
"id": "cmisc0a6r014f7qdd9743mxyt",
"routeId": "cmisc0a6q014b7qddw6qp2g2q",
"moleculeId": "i47tddjxtldx7dj75pf8dwf9",
"parentId": "cmisc0a6r014e7qddn0tputsi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i47tddjxtldx7dj75pf8dwf9",
"inchikey": "ULIAPOFMBCCSPE-UHFFFAOYSA-N",
"smiles": "CCCCCCC(=O)CCCCCC"
},
"children": []
},
{
"id": "cmisc0a6r014g7qdd5r2xlluw",
"routeId": "cmisc0a6q014b7qddw6qp2g2q",
"moleculeId": "htirbd0210056rloxnex2lfn",
"parentId": "cmisc0a6r014e7qddn0tputsi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "htirbd0210056rloxnex2lfn",
"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"children": []
}
]
}
]
}
]
}
}