Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChiKey
KSCYSESWPCNICE-UHFFFAOYSA-N
Route Content Hash
6fdbf027914f923e46ea079561861bda0e4cd4626844f75f6aef2d7c4bbd8f54
Route Signature
64ab4454bee72de5c1cc0e2e1ffb18f70df20bf20cf738c8dcbec24bf4d17bf5
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": "cmisc07m200b75iddazfzq0xs",
"signature": "64ab4454bee72de5c1cc0e2e1ffb18f70df20bf20cf738c8dcbec24bf4d17bf5",
"contentHash": "6fdbf027914f923e46ea079561861bda0e4cd4626844f75f6aef2d7c4bbd8f54",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07m200b65iddjj05przh",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08617",
"moleculeId": "zv6yiv2itsalw187tj8l9f5o",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zv6yiv2itsalw187tj8l9f5o",
"inchikey": "KSCYSESWPCNICE-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07m300b85iddvhzfr3yz",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "zv6yiv2itsalw187tj8l9f5o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06262319B1;;520471\",\"rsmi\":\"Br[CH2:7][C:5](=[CH:4][C:2]([CH3:1])([CH3:3])[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1)[F:6].OB(O)[c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([F:19])[cH:20][cH:21]1>CCO.Cc1ccccc1.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH:4]=[C:5]([F:6])[CH2:7][c:8]1[cH:9][c:10]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[c:18]([F:19])[cH:20][cH:21]1)[c:22]1[cH:23][cH:24][c:25]([Cl:26])[cH:27][cH:28]1\"}",
"molecule": {
"id": "zv6yiv2itsalw187tj8l9f5o",
"inchikey": "KSCYSESWPCNICE-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)Cc1ccc(F)c(Oc2ccccc2)c1)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc07m300b95iddxl2ggx6m",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "c914vp9vazz8ain5hg2sthbo",
"parentId": "cmisc07m300b85iddvhzfr3yz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06262319B1;;520470\",\"rsmi\":\"Br[Br:8].O[CH2:7][C:5](=[CH:4][C:2]([CH3:1])([CH3:3])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1)[F:6]>ClC(Cl)(Cl)Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH:4]=[C:5]([F:6])[CH2:7][Br:8])[c:9]1[cH:10][cH:11][c:12]([Cl:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "c914vp9vazz8ain5hg2sthbo",
"inchikey": "CTOGOSQZGIUHPI-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)CBr)c1ccc(Cl)cc1"
},
"children": [
{
"id": "cmisc07m300bb5idd3vfgea6m",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc07m300b95iddxl2ggx6m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc07m300bc5iddn3ba75qv",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "j58w8ek6l6ezteq5o075y60e",
"parentId": "cmisc07m300b95iddxl2ggx6m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j58w8ek6l6ezteq5o075y60e",
"inchikey": "FBVYEKTWRXGZLJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C=C(F)CO)c1ccc(Cl)cc1"
},
"children": []
}
]
},
{
"id": "cmisc07m300ba5idd8lt7vs02",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "haw5mjphyhqsmfhoqn01xiy1",
"parentId": "cmisc07m300b85iddvhzfr3yz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06262319B1;;520472\",\"rsmi\":\"Br[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[cH:16][cH:17]1.CO[B:2]([O:1]C)[O:3]C>BrCCBr.C1CCOC1.CC(=O)O.CCOCC.II.O.[Mg]>[OH:1][B:2]([OH:3])[c:4]1[cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([F:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "haw5mjphyhqsmfhoqn01xiy1",
"inchikey": "IHGYXLJMQFSFPP-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)c(Oc2ccccc2)c1"
},
"children": [
{
"id": "cmisc07m300bd5iddqy3cqa6n",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisc07m300ba5idd8lt7vs02",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
},
{
"id": "cmisc07m300be5iddouzxielp",
"routeId": "cmisc07m200b75iddazfzq0xs",
"moleculeId": "k9jd6i0ptpeape47dzehc3px",
"parentId": "cmisc07m300ba5idd8lt7vs02",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k9jd6i0ptpeape47dzehc3px",
"inchikey": "GREWZYRZMVYLBQ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Br)cc1Oc1ccccc1"
},
"children": []
}
]
}
]
}
}