Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNCC1CCCN1C(=O)OC(C)(C)C
InChiKey
IYUNTNKWVWFDAJ-UHFFFAOYSA-N
Route Content Hash
e6947463fed72b0540e7372a13cf2c3525df25a10bc9ea9260288691e15ad8b5
Route Signature
06166784c4f2ae75fd7079a390e635c0e0cba8511dc642f3b0f52f01bdd91da8
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": "cmisc0a7901667qddj0svemud",
"signature": "06166784c4f2ae75fd7079a390e635c0e0cba8511dc642f3b0f52f01bdd91da8",
"contentHash": "e6947463fed72b0540e7372a13cf2c3525df25a10bc9ea9260288691e15ad8b5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7901657qddrtx9szo5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03827",
"moleculeId": "v096q25rwu00kce4q6mbypxb",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "v096q25rwu00kce4q6mbypxb",
"inchikey": "IYUNTNKWVWFDAJ-UHFFFAOYSA-N",
"smiles": "CCCNCC1CCCN1C(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7a01677qddbrd6wocu",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "v096q25rwu00kce4q6mbypxb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160129010A1;0316;1875469\",\"rsmi\":\"CS(=O)(=O)O[CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17].[CH3:1][CH2:2][CH2:3][NH2:4]>Cc1ccccc1>[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][N:10]1[C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
"molecule": {
"id": "v096q25rwu00kce4q6mbypxb",
"inchikey": "IYUNTNKWVWFDAJ-UHFFFAOYSA-N",
"smiles": "CCCNCC1CCCN1C(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0a7a01687qdd36tww4rh",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "u7tnvvkvf312qwb68dqezoww",
"parentId": "cmisc0a7a01677qddbrd6wocu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160129010A1;0315;1875468\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]>ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18]\"}",
"molecule": {
"id": "u7tnvvkvf312qwb68dqezoww",
"inchikey": "HNCVRGCNKZVUSU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC1COS(C)(=O)=O"
},
"children": [
{
"id": "cmisc0a7a016a7qddg1xbrmfi",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "utdy0s3cu88v0bbn7suu4luv",
"parentId": "cmisc0a7a01687qdd36tww4rh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160129010A1;0314;1875467\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][CH:12]1[CH2:13][OH:14]\"}",
"molecule": {
"id": "utdy0s3cu88v0bbn7suu4luv",
"inchikey": "BFFLLBPMZCIGRM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCC1CO"
},
"children": [
{
"id": "cmisc0a7a016c7qddt8xmzab6",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0a7a016a7qddg1xbrmfi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0a7a016d7qdd40ay3tkz",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "sndnd2g2x11guhvqb2goccp0",
"parentId": "cmisc0a7a016a7qddg1xbrmfi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sndnd2g2x11guhvqb2goccp0",
"inchikey": "HVVNJUAVDAZWCB-UHFFFAOYSA-N",
"smiles": "OCC1CCCN1"
},
"children": []
}
]
},
{
"id": "cmisc0a7a016b7qddtontdu3w",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a7a01687qdd36tww4rh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a7a01697qddn2s900zb",
"routeId": "cmisc0a7901667qddj0svemud",
"moleculeId": "mqkofa3hai6dx9j9s1oc99xc",
"parentId": "cmisc0a7a01677qddbrd6wocu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mqkofa3hai6dx9j9s1oc99xc",
"inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N",
"smiles": "CCCN"
},
"children": []
}
]
}
}