Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1
InChiKey
MUNXDDGUWGPPNC-UHFFFAOYSA-N
Route Content Hash
8f7956bd18428a75ca20815843e9df16ad7f064c2aff7913e5a20c444fb14176
Route Signature
bd8341148abc16d2ccf80e760f0dc1eabefab03605075a25544b178ff6f27969
Synthesis route with 3 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a4d00v77qddb2p2ov4u",
"signature": "bd8341148abc16d2ccf80e760f0dc1eabefab03605075a25544b178ff6f27969",
"contentHash": "8f7956bd18428a75ca20815843e9df16ad7f064c2aff7913e5a20c444fb14176",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4c00v67qdd9jxsb4zg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08595",
"moleculeId": "raizo49doxc6xse7pakyoupz",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "raizo49doxc6xse7pakyoupz",
"inchikey": "MUNXDDGUWGPPNC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4d00v87qddazplbhdn",
"routeId": "cmisc0a4d00v77qddb2p2ov4u",
"moleculeId": "raizo49doxc6xse7pakyoupz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050277630A1;0626;309823\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][CH2:13][OH:14])[cH:19]1>CCN(CC)CC.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19]1\"}",
"molecule": {
"id": "raizo49doxc6xse7pakyoupz",
"inchikey": "MUNXDDGUWGPPNC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CCOS(C)(=O)=O)c1"
},
"children": [
{
"id": "cmisc0a4d00v97qddhvrniq2t",
"routeId": "cmisc0a4d00v77qddb2p2ov4u",
"moleculeId": "elubdhz6h3ml7e1zkcg6pk7j",
"parentId": "cmisc0a4d00v87qddazplbhdn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050277630A1;0624;309822\",\"rsmi\":\"O=[C:11]([CH2:10][c:9]1[cH:8][c:7]([NH:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][cH:14][cH:13]1)[OH:12]>C1CCOC1.II.B.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([CH2:10][CH2:11][OH:12])[cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "elubdhz6h3ml7e1zkcg6pk7j",
"inchikey": "FKDXUABLBWUTJI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CCO)c1"
},
"children": [
{
"id": "cmisc0a4d00vb7qddkkygjtk6",
"routeId": "cmisc0a4d00v77qddb2p2ov4u",
"moleculeId": "o8ssatqkaulmsk8hoes3ukzg",
"parentId": "cmisc0a4d00v97qddhvrniq2t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050277630A1;0623;309821\",\"rsmi\":\"Cl[C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16]1>[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][cH:9][cH:10][c:11]([CH2:12][C:13](=[O:14])[OH:15])[cH:16]1\"}",
"molecule": {
"id": "o8ssatqkaulmsk8hoes3ukzg",
"inchikey": "OCSQVCLXVJHQIS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Nc1cccc(CC(=O)O)c1"
},
"children": [
{
"id": "cmisc0a4e00vc7qdd94uq22w4",
"routeId": "cmisc0a4d00v77qddb2p2ov4u",
"moleculeId": "z510cjm7wc5k5m5dv1mtnyb6",
"parentId": "cmisc0a4d00vb7qddkkygjtk6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z510cjm7wc5k5m5dv1mtnyb6",
"inchikey": "RIFGWPKJUGCATF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0a4e00vd7qddj4d6r2x4",
"routeId": "cmisc0a4d00v77qddb2p2ov4u",
"moleculeId": "xwkp204gizo4dhnzifj1wci7",
"parentId": "cmisc0a4d00vb7qddkkygjtk6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xwkp204gizo4dhnzifj1wci7",
"inchikey": "XUSKZLBLGHBCLD-UHFFFAOYSA-N",
"smiles": "Nc1cccc(CC(=O)O)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a4d00va7qdd8ejbxo68",
"routeId": "cmisc0a4d00v77qddb2p2ov4u",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a4d00v87qddazplbhdn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
}
}