Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2
InChiKey
XTQQKGWDPVJGRA-UHFFFAOYSA-N
Route Content Hash
c1dc132667d3be253f6ca5779d139bae3330b4be6a6f6e506c590afb2d45455e
Route Signature
90e309a99fd80727b67980133684137bc798e69c4ceb7563a6add909014b73af
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": "cmisc0a3z00u57qddylm9wb2c",
"signature": "90e309a99fd80727b67980133684137bc798e69c4ceb7563a6add909014b73af",
"contentHash": "c1dc132667d3be253f6ca5779d139bae3330b4be6a6f6e506c590afb2d45455e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3z00u47qdd02fkw7w4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08170",
"moleculeId": "acgs3c4huzboo2eezvznwmgr",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "acgs3c4huzboo2eezvznwmgr",
"inchikey": "XTQQKGWDPVJGRA-UHFFFAOYSA-N",
"smiles": "CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3z00u67qddkewxx5hr",
"routeId": "cmisc0a3z00u57qddylm9wb2c",
"moleculeId": "acgs3c4huzboo2eezvznwmgr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06395766B1;;557453\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][cH:9][cH:10][n:11]1.[CH3:1][CH2:2][c:3]1[cH:4][nH:5][c:12]2[c:13]1[C:14](=[O:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]2>CN(C)C=O.O=C(O)O.[Cu]Br.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][n:5](-[c:6]2[n:7][cH:8][cH:9][cH:10][n:11]2)[c:12]2[c:13]1[C:14](=[O:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]2\"}",
"molecule": {
"id": "acgs3c4huzboo2eezvznwmgr",
"inchikey": "XTQQKGWDPVJGRA-UHFFFAOYSA-N",
"smiles": "CCc1cn(-c2ncccn2)c2c1C(=O)CC(C)(C)C2"
},
"children": [
{
"id": "cmisc0a4000u77qdd5u3g2706",
"routeId": "cmisc0a3z00u57qddylm9wb2c",
"moleculeId": "ofquorp13ewmw6fmzhttip0w",
"parentId": "cmisc0a3z00u67qddkewxx5hr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06395766B1;;557450\",\"rsmi\":\"O=C(O)[c:4]1[c:3]([CH2:2][CH3:1])[c:7]2[c:6]([nH:5]1)[CH2:14][C:11]([CH3:12])([CH3:13])[CH2:10][C:8]2=[O:9]>CC(=O)O.Cl.O>[CH3:1][CH2:2][c:3]1[cH:4][nH:5][c:6]2[c:7]1[C:8](=[O:9])[CH2:10][C:11]([CH3:12])([CH3:13])[CH2:14]2\"}",
"molecule": {
"id": "ofquorp13ewmw6fmzhttip0w",
"inchikey": "YQDWURVQAVGRCG-UHFFFAOYSA-N",
"smiles": "CCc1c[nH]c2c1C(=O)CC(C)(C)C2"
},
"children": [
{
"id": "cmisc0a4000u97qdd46a83atw",
"routeId": "cmisc0a3z00u57qddylm9wb2c",
"moleculeId": "vvbwc2859oym7rad370578jp",
"parentId": "cmisc0a4000u77qdd5u3g2706",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06395766B1;;557449\",\"rsmi\":\"CC[O:7][C:5]([c:4]1[c:3]([CH2:2][CH3:1])[c:10]2[c:9]([nH:8]1)[CH2:17][C:14]([CH3:15])([CH3:16])[CH2:13][C:11]2=[O:12])=[O:6]>CC(=O)O.CCO.O.[K+].O>[CH3:1][CH2:2][c:3]1[c:4]([C:5](=[O:6])[OH:7])[nH:8][c:9]2[c:10]1[C:11](=[O:12])[CH2:13][C:14]([CH3:15])([CH3:16])[CH2:17]2\"}",
"molecule": {
"id": "vvbwc2859oym7rad370578jp",
"inchikey": "RDWUWVZRIJORMY-UHFFFAOYSA-N",
"smiles": "CCc1c(C(=O)O)[nH]c2c1C(=O)CC(C)(C)C2"
},
"children": [
{
"id": "cmisc0a4000ua7qdd9ltgiufl",
"routeId": "cmisc0a3z00u57qddylm9wb2c",
"moleculeId": "hvnpp0rrxulcy9ixqskzr1mb",
"parentId": "cmisc0a4000u97qdd46a83atw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hvnpp0rrxulcy9ixqskzr1mb",
"inchikey": "HYHAUXBBKZBKAW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c2c(c1CC)C(=O)CC(C)(C)C2"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a4000u87qddbtwys4ec",
"routeId": "cmisc0a3z00u57qddylm9wb2c",
"moleculeId": "wh9b5phog32k4b4083in1fvp",
"parentId": "cmisc0a3z00u67qddkewxx5hr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wh9b5phog32k4b4083in1fvp",
"inchikey": "UNCQVRBWJWWJBF-UHFFFAOYSA-N",
"smiles": "Clc1ncccn1"
},
"children": []
}
]
}
}