Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCOc1ccccc1C(C)(C)C)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2
InChiKey
YJXUVIUBQRBGHT-UHFFFAOYSA-N
Route Content Hash
b8e3bef9be668202223ce79972d7a1832e4c1bf7716fdcd11fc6f6f57c3a321b
Route Signature
d2c76bce76d042ad121ebe11f37fb1e1ae20a45144df27e7294a1235c29dec83
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc005401t419ddctx1ovm9",
"signature": "d2c76bce76d042ad121ebe11f37fb1e1ae20a45144df27e7294a1235c29dec83",
"contentHash": "b8e3bef9be668202223ce79972d7a1832e4c1bf7716fdcd11fc6f6f57c3a321b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cza013ia8dde050wvz6",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02878",
"moleculeId": "m7t0is7nkj559ezukr78gtku",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m7t0is7nkj559ezukr78gtku",
"inchikey": "YJXUVIUBQRBGHT-UHFFFAOYSA-N",
"smiles": "CN(CCOc1ccccc1C(C)(C)C)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc005501t519ddo8yf12qz",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "m7t0is7nkj559ezukr78gtku",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0436;1840367\",\"rsmi\":\"O[C:16](=[O:17])[c:18]1[n:19][nH:20][c:21]2[c:22]1[CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]2.[CH3:1][NH:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][N:2]([CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1)[C:16](=[O:17])[c:18]1[n:19][nH:20][c:21]2[c:22]1[CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32]2\"}",
"molecule": {
"id": "m7t0is7nkj559ezukr78gtku",
"inchikey": "YJXUVIUBQRBGHT-UHFFFAOYSA-N",
"smiles": "CN(CCOc1ccccc1C(C)(C)C)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2"
},
"children": [
{
"id": "cmisc005501t619ddxthir01j",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "m6d120u9is4uhq8ntmn5qxx4",
"parentId": "cmisc005501t519ddo8yf12qz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m6d120u9is4uhq8ntmn5qxx4",
"inchikey": "SBFDXYJFMPRVOE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1Cc2[nH]nc(C(=O)O)c2C1"
},
"children": []
},
{
"id": "cmisc005501t719ddvwlt3vdz",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "gq4a2e8sddbok5x1bfa4vg87",
"parentId": "cmisc005501t519ddo8yf12qz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0428;1840362\",\"rsmi\":\"CC(C)(C)O[C:1](=O)[NH:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][NH:2][CH2:3][CH2:4][O:5][c:6]1[c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "gq4a2e8sddbok5x1bfa4vg87",
"inchikey": "JHGQZQSIKLEBGN-UHFFFAOYSA-N",
"smiles": "CNCCOc1ccccc1C(C)(C)C"
},
"children": [
{
"id": "cmisc005501t819dd64j0kdrr",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "t1gx7tzwm2x1b6fleojfbs4d",
"parentId": "cmisc005501t719ddvwlt3vdz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0427;1840361\",\"rsmi\":\"Cl[CH2:10][CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[OH:11][c:12]1[c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19][cH:20][cH:21]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][O:11][c:12]1[c:13]([C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "t1gx7tzwm2x1b6fleojfbs4d",
"inchikey": "WFICCAKGOJSMKC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCOc1ccccc1C(C)(C)C"
},
"children": [
{
"id": "cmisc005501t919ddc9yj856t",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "wq76qmcrq8zy5s72k8qhoy5p",
"parentId": "cmisc005501t819dd64j0kdrr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046649A1;0426;1840360\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH2:10][Cl:11]>C1CCOC1.Cl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][Cl:11]\"}",
"molecule": {
"id": "wq76qmcrq8zy5s72k8qhoy5p",
"inchikey": "VACLTXTYDFLHJW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCCl"
},
"children": [
{
"id": "cmisc005601tb19ddayzm5hzn",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc005501t919ddc9yj856t",
"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": "cmisc005601tc19ddcdew329l",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "pcgtuc188thk5kmi37zhj1jc",
"parentId": "cmisc005501t919ddc9yj856t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pcgtuc188thk5kmi37zhj1jc",
"inchikey": "VKPPFDPXZWFDFA-UHFFFAOYSA-N",
"smiles": "NCCCl"
},
"children": []
}
]
},
{
"id": "cmisc005601ta19ddo7j29x78",
"routeId": "cmisc005401t419ddctx1ovm9",
"moleculeId": "xpcn8abcmrqt5ae5y314t7kf",
"parentId": "cmisc005501t819dd64j0kdrr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xpcn8abcmrqt5ae5y314t7kf",
"inchikey": "WJQOZHYUIDYNHM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccccc1O"
},
"children": []
}
]
}
]
}
]
}
}