Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1ccc(-c2ccc(OCCCO[Si](C)(C)C(C)(C)C)c(-c3ccc(N(CC)CC)c(C)c3)c2)cc1
InChiKey
BPADATHKGITOHZ-UHFFFAOYSA-N
Route Content Hash
19be17d07439d68310fe4189716b64460f2854aefa7303e948673b8bfd6cbcec
Route Signature
9c70be27a322a38de684ed0e9cca6336108c0c72a2fc93489e7a71bd211c1305
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07lu00ar5idd7c9nztbx",
"signature": "9c70be27a322a38de684ed0e9cca6336108c0c72a2fc93489e7a71bd211c1305",
"contentHash": "19be17d07439d68310fe4189716b64460f2854aefa7303e948673b8bfd6cbcec",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07lu00aq5idda4gch3n4",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08257",
"moleculeId": "jay6q6hqg6gefl812o6lexhh",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "jay6q6hqg6gefl812o6lexhh",
"inchikey": "BPADATHKGITOHZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(-c2ccc(OCCCO[Si](C)(C)C(C)(C)C)c(-c3ccc(N(CC)CC)c(C)c3)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07lv00as5iddb8ccq897",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "jay6q6hqg6gefl812o6lexhh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292296A1;0301;975174\",\"rsmi\":\"Br[c:12]1[cH:11][c:10](-[c:9]2[cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:41][cH:40]2)[cH:39][cH:38][c:25]1[O:26][CH2:27][CH2:28][CH2:29][O:30][Si:31]([CH3:32])([CH3:33])[C:34]([CH3:35])([CH3:36])[CH3:37].OB(O)[c:13]1[cH:14][c:15]([CH3:16])[c:17]([N:18]([CH2:19][CH3:20])[CH2:21][CH3:22])[cH:23][cH:24]1>c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12](-[c:13]3[cH:14][c:15]([CH3:16])[c:17]([N:18]([CH2:19][CH3:20])[CH2:21][CH3:22])[cH:23][cH:24]3)[c:25]([O:26][CH2:27][CH2:28][CH2:29][O:30][Si:31]([CH3:32])([CH3:33])[C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]2)[cH:40][cH:41]1\"}",
"molecule": {
"id": "jay6q6hqg6gefl812o6lexhh",
"inchikey": "BPADATHKGITOHZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(-c2ccc(OCCCO[Si](C)(C)C(C)(C)C)c(-c3ccc(N(CC)CC)c(C)c3)c2)cc1"
},
"children": [
{
"id": "cmisc07lv00at5iddyeh3l0l9",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "w1cd83avs901r52sqnziuihf",
"parentId": "cmisc07lv00as5iddb8ccq897",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292296A1;0300;975173\",\"rsmi\":\"Br[c:10]1[cH:9][c:7]([CH3:8])[c:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:15][cH:14]1.CC(C)O[B:11]([O:12]C(C)C)[O:13]C(C)C>[Li]CCCC>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[c:6]1[c:7]([CH3:8])[cH:9][c:10]([B:11]([OH:12])[OH:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "w1cd83avs901r52sqnziuihf",
"inchikey": "SOGHKTBJEYJXOA-UHFFFAOYSA-N",
"smiles": "CCN(CC)c1ccc(B(O)O)cc1C"
},
"children": [
{
"id": "cmisc07lv00av5idd4nkec43z",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisc07lv00at5iddyeh3l0l9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtju5e0s1obamr94c3pfvryl",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
},
{
"id": "cmisc07lv00aw5idd1eplss3x",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "va7kw3pgf3hwlossmgldjxsz",
"parentId": "cmisc07lv00at5iddyeh3l0l9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "va7kw3pgf3hwlossmgldjxsz",
"inchikey": "QJQJOXXMUPSHLL-UHFFFAOYSA-N",
"smiles": "CCN(CC)c1ccc(Br)cc1C"
},
"children": []
}
]
},
{
"id": "cmisc07lv00au5iddsv9eya94",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "cmqlgev4b1l71z9q7ychbr0i",
"parentId": "cmisc07lv00as5iddb8ccq897",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292296A1;0271;975166\",\"rsmi\":\"Br[CH2:16][CH2:17][CH2:18][O:19][Si:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[CH3:26].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]([Br:13])[c:14]([OH:15])[cH:27][cH:28]2)[cH:29][cH:30]1>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][c:12]([Br:13])[c:14]([O:15][CH2:16][CH2:17][CH2:18][O:19][Si:20]([CH3:21])([CH3:22])[C:23]([CH3:24])([CH3:25])[CH3:26])[cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "cmqlgev4b1l71z9q7ychbr0i",
"inchikey": "MWLLBMNOMCYYSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(-c2ccc(OCCCO[Si](C)(C)C(C)(C)C)c(Br)c2)cc1"
},
"children": [
{
"id": "cmisc07lv00ax5iddj93bri1b",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "annau9pmxozhwojzadmifa9a",
"parentId": "cmisc07lv00au5iddsv9eya94",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "annau9pmxozhwojzadmifa9a",
"inchikey": "QGMROEZDWJTIDW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCCBr"
},
"children": []
},
{
"id": "cmisc07lv00ay5idduo7wzvri",
"routeId": "cmisc07lu00ar5idd7c9nztbx",
"moleculeId": "pngj0tzemx15l6464k431dni",
"parentId": "cmisc07lv00au5iddsv9eya94",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pngj0tzemx15l6464k431dni",
"inchikey": "YZVVYIODUDYAPO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(-c2ccc(O)c(Br)c2)cc1"
},
"children": []
}
]
}
]
}
}