Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C
InChiKey
DXVLAWNCPISOHY-UHFFFAOYSA-N
Route Content Hash
412a6aae45eb41487a7adf02184dc2f539e2caae3552f5e571628ed1af0a5f58
Route Signature
125a45164f975f78a377f4c47bfaaf8ab19b78287abad7190a2e217df76c40b2
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzznw002p19dd26ktda3x",
"signature": "125a45164f975f78a377f4c47bfaaf8ab19b78287abad7190a2e217df76c40b2",
"contentHash": "412a6aae45eb41487a7adf02184dc2f539e2caae3552f5e571628ed1af0a5f58",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzznw002o19ddn2jgtjl3",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03034",
"moleculeId": "qr1wp6dhz75t7fqset8zo5k7",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qr1wp6dhz75t7fqset8zo5k7",
"inchikey": "DXVLAWNCPISOHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzznx002q19dd837lt4b0",
"routeId": "cmisbzznw002p19dd26ktda3x",
"moleculeId": "qr1wp6dhz75t7fqset8zo5k7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110105608A1;0191;1050083\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([OH:17])[cH:18][cH:19]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:21]([CH3:22])([CH3:23])[O:20]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([OH:17])[cH:18][cH:19]2)[O:20][C:21]1([CH3:22])[CH3:23]\"}",
"molecule": {
"id": "qr1wp6dhz75t7fqset8zo5k7",
"inchikey": "DXVLAWNCPISOHY-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(O)c(Cc3ccccc3)c2)OC1(C)C"
},
"children": [
{
"id": "cmisbzznx002r19dddbilr3gg",
"routeId": "cmisbzznw002p19dd26ktda3x",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzznx002q19dd837lt4b0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzznx002s19ddrzanh8kc",
"routeId": "cmisbzznw002p19dd26ktda3x",
"moleculeId": "olzubsgihrywnyvcbm5uwm0q",
"parentId": "cmisbzznx002q19dd837lt4b0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110105608A1;0184;1050082\",\"rsmi\":\"[BrH:13].[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][cH:12][cH:14][cH:15]1>CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.ClC(Cl)Cl.Br.Br>[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "olzubsgihrywnyvcbm5uwm0q",
"inchikey": "CWWDXXXNDJVDRH-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisbzznx002t19ddhd36aiao",
"routeId": "cmisbzznw002p19dd26ktda3x",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisbzznx002s19ddrzanh8kc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisbzzny002u19ddc6tinmbn",
"routeId": "cmisbzznw002p19dd26ktda3x",
"moleculeId": "ury53zudu11i4g0nsweb7mj4",
"parentId": "cmisbzznx002s19ddrzanh8kc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ury53zudu11i4g0nsweb7mj4",
"inchikey": "CDMGNVWZXRKJNS-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1Cc1ccccc1"
},
"children": []
}
]
}
]
}
}