Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F
InChiKey
JBSLAQWGJAPHOS-UHFFFAOYSA-N
Route Content Hash
9ab1c7f29045795e0c3e1467621d4a2a19fb292238ef322e6ad71c2a1d71ccbe
Route Signature
c4c9af934263528accfdbe25671dce981990c4f49f85d8445c182d29e4fdd8d1
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07p400li5iddkkbj1azd",
"signature": "c4c9af934263528accfdbe25671dce981990c4f49f85d8445c182d29e4fdd8d1",
"contentHash": "9ab1c7f29045795e0c3e1467621d4a2a19fb292238ef322e6ad71c2a1d71ccbe",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07p400lh5iddkr5x998q",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03574",
"moleculeId": "fd1vyefmijre1qdxrjbpf61y",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fd1vyefmijre1qdxrjbpf61y",
"inchikey": "JBSLAQWGJAPHOS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07p500lj5iddb84xrxf3",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "fd1vyefmijre1qdxrjbpf61y",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05889026;;437123\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]2[O:10][CH2:11]2)[cH:27][cH:28]1.[NH:12]1[CH2:13][CH2:14][C:15]([OH:16])([CH2:17][c:18]2[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1>CO>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]([OH:10])[CH2:11][N:12]2[CH2:13][CH2:14][C:15]([OH:16])([CH2:17][c:18]3[cH:19][cH:20][c:21]([CH3:22])[cH:23][cH:24]3)[CH2:25][CH2:26]2)[cH:27][cH:28]1\"}",
"molecule": {
"id": "fd1vyefmijre1qdxrjbpf61y",
"inchikey": "JBSLAQWGJAPHOS-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(O)CN2CCC(O)(Cc3ccc(C)cc3)CC2)cc1F"
},
"children": [
{
"id": "cmisc07p500lk5iddu3k8j9on",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "rehjpritxarrueiu8oc96x07",
"parentId": "cmisc07p500lj5iddb84xrxf3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05889026;;437124\",\"rsmi\":\"O=C(O[OH:11])c1cccc(Cl)c1.[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]=[CH2:10])[cH:12][cH:13]1>ClCCl>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][c:7]([CH2:8][CH:9]2[CH2:10][O:11]2)[cH:12][cH:13]1\"}",
"molecule": {
"id": "rehjpritxarrueiu8oc96x07",
"inchikey": "JCMBRTFWTAPZNA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC2CO2)cc1F"
},
"children": [
{
"id": "cmisc07p600lm5iddn29fmvjc",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "bqanrp8idnb6e0r1d2wu2v20",
"parentId": "cmisc07p500lk5iddu3k8j9on",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bqanrp8idnb6e0r1d2wu2v20",
"inchikey": "DAPPOZGBOWCXOU-UHFFFAOYSA-N",
"smiles": "C=CCc1ccc(OC)c(F)c1"
},
"children": []
},
{
"id": "cmisc07p600ln5iddowdcdaqh",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc07p500lk5iddu3k8j9on",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc07p600ll5idd3x5agytp",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "d2mjh1rrguf50eta3qvlp56b",
"parentId": "cmisc07p500lj5iddb84xrxf3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05889026;;437085\",\"rsmi\":\"CCOC(=O)[N:11]1[CH2:10][CH2:9][C:7]([CH2:6][c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:15][cH:14]2)([OH:8])[CH2:13][CH2:12]1>CCO.O.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7]2([OH:8])[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"molecule": {
"id": "d2mjh1rrguf50eta3qvlp56b",
"inchikey": "DGNFSJPAWJLVOH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CC2(O)CCNCC2)cc1"
},
"children": [
{
"id": "cmisc07p600lo5idd8wihqeke",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "bmdz8260j30smpola5ch6t59",
"parentId": "cmisc07p600ll5idd3x5agytp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05889026;;437083\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9](=[O:10])[CH2:19][CH2:20]1>CCOCC.Cl.O.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][C:9]([OH:10])([CH2:11][c:12]2[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
"molecule": {
"id": "bmdz8260j30smpola5ch6t59",
"inchikey": "FCBJZNUGODLRKF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(O)(Cc2ccc(C)cc2)CC1"
},
"children": [
{
"id": "cmisc07p600lp5idd07vtx7w0",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "od019ikcwmub0oerya3rhmd4",
"parentId": "cmisc07p600lo5idd8wihqeke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "od019ikcwmub0oerya3rhmd4",
"inchikey": "LUBGFMZTGFXIIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)N1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisc07p600lq5iddav8cj416",
"routeId": "cmisc07p400li5iddkkbj1azd",
"moleculeId": "n6prnyevdpkyuqxzdeekoqam",
"parentId": "cmisc07p600lo5idd8wihqeke",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n6prnyevdpkyuqxzdeekoqam",
"inchikey": "WZRKSPFYXUXINF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CBr)cc1"
},
"children": []
}
]
}
]
}
]
}
}