Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChiKey
GVQVMKJOHFYMLN-UHFFFAOYSA-N
Route Content Hash
163ac1f8f7daefcef2d25a209048658f7f5f10ac84380222d18724dcd33de8f8
Route Signature
073816f311ddba84f49cdca4e11325e0ec0f3beffe0f62f28875a0865859f41a
Synthesis route with 1 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d6j01zpa8ddx37mp0vt",
"signature": "d79a90c8b637e9b906b51df265326082a532162fda1656e73aa974d332346f84",
"contentHash": "2e29e8e356aa49cbfcc67207eb147502779addefbe1f4434d81a3e847242da8f",
"length": 1,
"isConvergent": false
},
"target": {
"id": "cmisc0d6j01zma8ddmgtmlzgv",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03278",
"moleculeId": "sqw2teby1lgdy5659so2o5za",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sqw2teby1lgdy5659so2o5za",
"inchikey": "GVQVMKJOHFYMLN-UHFFFAOYSA-N",
"smiles": "CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 5
},
"rootNode": {
"id": "cmisc0d6k01zqa8ddgn5aylx7",
"routeId": "cmisc0d6j01zpa8ddx37mp0vt",
"moleculeId": "sqw2teby1lgdy5659so2o5za",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0180;1899322\",\"rsmi\":\"O=[CH:13][c:14]1[cH:15][n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][O:22]2)[n:23][c:24]1[I:25].[CH3:1][NH:2][CH2:3][CH2:4][NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12]>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][N:2]([CH2:3][CH2:4][NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][c:14]1[cH:15][n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][O:22]2)[n:23][c:24]1[I:25]\"}",
"molecule": {
"id": "sqw2teby1lgdy5659so2o5za",
"inchikey": "GVQVMKJOHFYMLN-UHFFFAOYSA-N",
"smiles": "CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I"
},
"children": [
{
"id": "cmisc0d6k01zra8dd4zkvqneq",
"routeId": "cmisc0d6j01zpa8ddx37mp0vt",
"moleculeId": "zi1ohok9jirb9gvnk3qukbl4",
"parentId": "cmisc0d6k01zqa8ddgn5aylx7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zi1ohok9jirb9gvnk3qukbl4",
"inchikey": "GKWGBMHXVRSFRT-UHFFFAOYSA-N",
"smiles": "CNCCNC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0d6k01zsa8dd9f8zd1yv",
"routeId": "cmisc0d6j01zpa8ddx37mp0vt",
"moleculeId": "wj1emk7iikxxcf18etyma8ax",
"parentId": "cmisc0d6k01zqa8ddgn5aylx7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wj1emk7iikxxcf18etyma8ax",
"inchikey": "TVGOFLFNBCDVFS-UHFFFAOYSA-N",
"smiles": "O=Cc1cn(C2CCCCO2)nc1I"
},
"children": []
}
]
}
}