Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)C(=O)OCOC(=O)C1=C(S/C=C\c2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChiKey
XWPKAJMFWCDNCK-WHPMYACHSA-N
Route Content Hash
34239150b9fbb340ed278dd1dce21fcb31289ed8330c79baabe33dce212f9e73
Route Signature
94168be67d4c008e3f356a50c8acc00510f896bb6fd6ed47c9ed1dc69a6c8f2e
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": "cmisc09xc00737qddemcfxm9n",
"signature": "94168be67d4c008e3f356a50c8acc00510f896bb6fd6ed47c9ed1dc69a6c8f2e",
"contentHash": "34239150b9fbb340ed278dd1dce21fcb31289ed8330c79baabe33dce212f9e73",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09xc00727qddf41hsxnv",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07824",
"moleculeId": "rzl71kp5ak1lmdamhcsyodbl",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rzl71kp5ak1lmdamhcsyodbl",
"inchikey": "XWPKAJMFWCDNCK-WHPMYACHSA-N",
"smiles": "CCCCN(CCCC)C(=O)OCOC(=O)C1=C(S/C=C\\c2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09xd00747qdd6a7ul5ha",
"routeId": "cmisc09xc00737qddemcfxm9n",
"moleculeId": "rzl71kp5ak1lmdamhcsyodbl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100145063A1;0718;894752\",\"rsmi\":\"Cl[CH2:13][O:12][C:10]([N:5]([CH2:4][CH2:3][CH2:2][CH3:1])[CH2:6][CH2:7][CH2:8][CH3:9])=[O:11].[OH:14][C:15](=[O:16])[C:17]1=[C:18]([S:19]/[CH:20]=[CH:21]\\\\[c:22]2[c:23]([CH2:24][OH:25])[n:26][cH:27][s:28]2)[C@H:29]([CH3:30])[C@@H:31]2[C@@H:32]([C@@H:33]([CH3:34])[OH:35])[C:36](=[O:37])[N:38]12>[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[C:10](=[O:11])[O:12][CH2:13][O:14][C:15](=[O:16])[C:17]1=[C:18]([S:19]/[CH:20]=[CH:21]\\\\[c:22]2[c:23]([CH2:24][OH:25])[n:26][cH:27][s:28]2)[C@H:29]([CH3:30])[C@@H:31]2[C@@H:32]([C@@H:33]([CH3:34])[OH:35])[C:36](=[O:37])[N:38]12\"}",
"molecule": {
"id": "rzl71kp5ak1lmdamhcsyodbl",
"inchikey": "XWPKAJMFWCDNCK-WHPMYACHSA-N",
"smiles": "CCCCN(CCCC)C(=O)OCOC(=O)C1=C(S/C=C\\c2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12"
},
"children": [
{
"id": "cmisc09xd00757qdd0r4ppdhb",
"routeId": "cmisc09xc00737qddemcfxm9n",
"moleculeId": "lsac7uaowjxfj89pistnz45s",
"parentId": "cmisc09xd00747qdd6a7ul5ha",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100145063A1;0716;894751\",\"rsmi\":\"Cl[C:10](=[O:11])[O:12][CH2:13][Cl:14].[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCN(CC)CC.COC1CCCC1.Cl>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[C:10](=[O:11])[O:12][CH2:13][Cl:14]\"}",
"molecule": {
"id": "lsac7uaowjxfj89pistnz45s",
"inchikey": "JSCFAOMRCSJRST-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)OCCl"
},
"children": [
{
"id": "cmisc09xd00777qdd7byc207g",
"routeId": "cmisc09xc00737qddemcfxm9n",
"moleculeId": "p0716feo1pri79k5fq0rvnnu",
"parentId": "cmisc09xd00757qdd0r4ppdhb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p0716feo1pri79k5fq0rvnnu",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"children": []
},
{
"id": "cmisc09xd00787qdd9q7ehfng",
"routeId": "cmisc09xc00737qddemcfxm9n",
"moleculeId": "szkrgtr52smmezku8rv37ola",
"parentId": "cmisc09xd00757qdd0r4ppdhb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "szkrgtr52smmezku8rv37ola",
"inchikey": "JYWJULGYGOLCGW-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCCl"
},
"children": []
}
]
},
{
"id": "cmisc09xd00767qdd71nteapq",
"routeId": "cmisc09xc00737qddemcfxm9n",
"moleculeId": "iex0sqdw769s4v8ts521vaf0",
"parentId": "cmisc09xd00747qdd6a7ul5ha",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iex0sqdw769s4v8ts521vaf0",
"inchikey": "NQQCZBZXKPATFI-OLIXEQDISA-N",
"smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S/C=C\\c3scnc3CO)[C@H](C)[C@H]12"
},
"children": []
}
]
}
}