Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)CC(CS)C(=O)NCC=O
InChiKey
GWLKOSRETHMPSS-UHFFFAOYSA-N
Route Content Hash
e72fc020232ce69cf0a801ede7bb9b0486cac36b478590b4654480df91c680b7
Route Signature
da9f067de05ea29487fad6a8cc535d91dfaa9ac3f8c6b87b44cef87ee3cebe5b
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2b00nq7qddlgcmc1gg",
"signature": "da9f067de05ea29487fad6a8cc535d91dfaa9ac3f8c6b87b44cef87ee3cebe5b",
"contentHash": "e72fc020232ce69cf0a801ede7bb9b0486cac36b478590b4654480df91c680b7",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2b00np7qddhjq8dpm0",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06536",
"moleculeId": "kvaqx7ylumwl8ln42uxjht2v",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kvaqx7ylumwl8ln42uxjht2v",
"inchikey": "GWLKOSRETHMPSS-UHFFFAOYSA-N",
"smiles": "CC(C)CC(CS)C(=O)NCC=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2b00nr7qddcsjcd01i",
"routeId": "cmisc0a2b00nq7qddlgcmc1gg",
"moleculeId": "kvaqx7ylumwl8ln42uxjht2v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04327111;;94925\",\"rsmi\":\"CO[CH:12]([CH2:11][NH:10][C:8]([CH:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[CH2:6][SH:7])=[O:9])[O:13]C>Cl.O>[CH3:1][CH:2]([CH3:3])[CH2:4][CH:5]([CH2:6][SH:7])[C:8](=[O:9])[NH:10][CH2:11][CH:12]=[O:13]\"}",
"molecule": {
"id": "kvaqx7ylumwl8ln42uxjht2v",
"inchikey": "GWLKOSRETHMPSS-UHFFFAOYSA-N",
"smiles": "CC(C)CC(CS)C(=O)NCC=O"
},
"children": [
{
"id": "cmisc0a2c00ns7qddkc5ep8qs",
"routeId": "cmisc0a2b00nq7qddlgcmc1gg",
"moleculeId": "x38cp7bykr1axdrli2plw30p",
"parentId": "cmisc0a2b00nr7qddcsjcd01i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04327111;;94924\",\"rsmi\":\"CC(=O)[S:10][CH2:9][CH:8]([C:6]([NH:5][CH2:4][CH:3]([O:2][CH3:1])[O:15][CH3:16])=[O:7])[CH2:11][CH:12]([CH3:13])[CH3:14]>CCO>[CH3:1][O:2][CH:3]([CH2:4][NH:5][C:6](=[O:7])[CH:8]([CH2:9][SH:10])[CH2:11][CH:12]([CH3:13])[CH3:14])[O:15][CH3:16]\"}",
"molecule": {
"id": "x38cp7bykr1axdrli2plw30p",
"inchikey": "BFWVKHNSUSMAGH-UHFFFAOYSA-N",
"smiles": "COC(CNC(=O)C(CS)CC(C)C)OC"
},
"children": [
{
"id": "cmisc0a2c00nt7qdddqzai9yj",
"routeId": "cmisc0a2b00nq7qddlgcmc1gg",
"moleculeId": "bbj9trjvw7omlow2riwwi1h6",
"parentId": "cmisc0a2c00ns7qddkc5ep8qs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04327111;;94923\",\"rsmi\":\"O[C:6](=[O:7])[CH:8]([CH2:9][S:10][C:11]([CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17].[CH3:1][O:2][CH:3]([CH2:4][NH2:5])[O:18][CH3:19]>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl>[CH3:1][O:2][CH:3]([CH2:4][NH:5][C:6](=[O:7])[CH:8]([CH2:9][S:10][C:11]([CH3:12])=[O:13])[CH2:14][CH:15]([CH3:16])[CH3:17])[O:18][CH3:19]\"}",
"molecule": {
"id": "bbj9trjvw7omlow2riwwi1h6",
"inchikey": "QJOPKOMRAWGHPR-UHFFFAOYSA-N",
"smiles": "COC(CNC(=O)C(CSC(C)=O)CC(C)C)OC"
},
"children": [
{
"id": "cmisc0a2c00nu7qdde2u1axcy",
"routeId": "cmisc0a2b00nq7qddlgcmc1gg",
"moleculeId": "n46goar7pk8hdtw7qgx4g68c",
"parentId": "cmisc0a2c00nt7qdddqzai9yj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n46goar7pk8hdtw7qgx4g68c",
"inchikey": "AVFUGXZVSMKHDL-UHFFFAOYSA-N",
"smiles": "CC(=O)SCC(CC(C)C)C(=O)O"
},
"children": []
},
{
"id": "cmisc0a2c00nv7qddf9jomf3d",
"routeId": "cmisc0a2b00nq7qddlgcmc1gg",
"moleculeId": "u46such7c345t2emkonx84xi",
"parentId": "cmisc0a2c00nt7qdddqzai9yj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u46such7c345t2emkonx84xi",
"inchikey": "QKWWDTYDYOFRJL-UHFFFAOYSA-N",
"smiles": "COC(CN)OC"
},
"children": []
}
]
}
]
}
]
}
}