Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCC(C(=O)c2ccc(Br)cn2)C1
InChiKey
IQDNXWQIPMJSCL-UHFFFAOYSA-N
Route Content Hash
10318db3447b9265d91acff62054d6600555886b3dabc476ec851cde47368432
Route Signature
dd0407c07e4af879e25d0df1056c38965a19140f8700f7babfacbac564e408e7
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": "cmisc0acm01og7qddg5q7382d",
"signature": "dd0407c07e4af879e25d0df1056c38965a19140f8700f7babfacbac564e408e7",
"contentHash": "10318db3447b9265d91acff62054d6600555886b3dabc476ec851cde47368432",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0acm01of7qddvs5kikut",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05179",
"moleculeId": "xka90ybkz6ao39jdt65ihwcm",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xka90ybkz6ao39jdt65ihwcm",
"inchikey": "IQDNXWQIPMJSCL-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(=O)c2ccc(Br)cn2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0acm01oh7qdd2pvgn38h",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "xka90ybkz6ao39jdt65ihwcm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08101764B2;0149;1152097\",\"rsmi\":\"O=[CH2:1].[NH:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[c:8]2[n:9][cH:10][c:11]([Br:12])[cH:13][cH:14]2)[CH2:15]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CO.[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([C:6](=[O:7])[c:8]2[n:9][cH:10][c:11]([Br:12])[cH:13][cH:14]2)[CH2:15]1\"}",
"molecule": {
"id": "xka90ybkz6ao39jdt65ihwcm",
"inchikey": "IQDNXWQIPMJSCL-UHFFFAOYSA-N",
"smiles": "CN1CCC(C(=O)c2ccc(Br)cn2)C1"
},
"children": [
{
"id": "cmisc0acn01oi7qddnfdh21ha",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0acm01oh7qdd2pvgn38h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0acn01oj7qddyqyn8tfm",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "vw2phbqs4j7sgwpmvdmuzu3c",
"parentId": "cmisc0acm01oh7qdd2pvgn38h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08101764B2;0147;1152096\",\"rsmi\":\"CC(C)(C)OC(=O)[N:13]1[CH2:12][CH2:11][CH:10]([C:2](=[O:1])[c:3]2[n:4][cH:5][c:6]([Br:7])[cH:8][cH:9]2)[CH2:14]1>C1COCCO1.Cl>[O:1]=[C:2]([c:3]1[n:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1)[CH:10]1[CH2:11][CH2:12][NH:13][CH2:14]1\"}",
"molecule": {
"id": "vw2phbqs4j7sgwpmvdmuzu3c",
"inchikey": "AHHIEZVDWXLVMR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Br)cn1)C1CCNC1"
},
"children": [
{
"id": "cmisc0acn01ok7qddihcblepo",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "chbw2wud2bdldcumz18kyseh",
"parentId": "cmisc0acn01oj7qddyqyn8tfm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08101764B2;0145;1152095\",\"rsmi\":\"Br[c:14]1[n:15][cH:16][c:17]([Br:18])[cH:19][cH:20]1.CON(C)[C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:21]1)=[O:13]>Cc1ccccc1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[c:14]2[n:15][cH:16][c:17]([Br:18])[cH:19][cH:20]2)[CH2:21]1\"}",
"molecule": {
"id": "chbw2wud2bdldcumz18kyseh",
"inchikey": "KQDAGXAPGIXRGN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(Br)cn2)C1"
},
"children": [
{
"id": "cmisc0acn01ol7qddbz2m71pc",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "av032b1peb3l4sfs9sc2ty81",
"parentId": "cmisc0acn01ok7qddihcblepo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "av032b1peb3l4sfs9sc2ty81",
"inchikey": "ZHXUWDPHUQHFOV-UHFFFAOYSA-N",
"smiles": "Brc1ccc(Br)nc1"
},
"children": []
},
{
"id": "cmisc0acn01om7qdd4xu3sj4q",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "hcqq9dacvamoow0mxc5y19yg",
"parentId": "cmisc0acn01ok7qddihcblepo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08101764B2;0142;1152094\",\"rsmi\":\"O[C:5](=[O:6])[CH:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18]1.[CH3:1][O:2][NH:3][CH3:4]>Cl.ClCCl.O=C(n1ccnc1)n1ccnc1>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[CH:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[CH2:18]1\"}",
"molecule": {
"id": "hcqq9dacvamoow0mxc5y19yg",
"inchikey": "LAAAMOQBIKIHLV-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisc0acn01on7qddmnga0827",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "d58xutu3o1xbcm0pewmdrpqc",
"parentId": "cmisc0acn01om7qdd4xu3sj4q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d58xutu3o1xbcm0pewmdrpqc",
"inchikey": "HRMRQBJUFWFQLX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)O)C1"
},
"children": []
},
{
"id": "cmisc0acn01oo7qddio61sv9h",
"routeId": "cmisc0acm01og7qddg5q7382d",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc0acn01om7qdd4xu3sj4q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
}
]
}
]
}
]
}
]
}
}