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 Signature
53f7b82ee8d59cb6a2ae21a2ee56416d579e8011c24a2ad7bd5748dfdefe9056
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7525ff7fe07828943c45fcb3",
"signature": "53f7b82ee8d59cb6a2ae21a2ee56416d579e8011c24a2ad7bd5748dfdefe9056",
"contentHash": "303137b571d7702267dd61e895a3b58ce6e9f593feadd62ad0a6c9e883fe8fce",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_6081d6c84b819ec2ab1f5e97",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-07824",
"moleculeId": "sa_dc53f6392a985abb0bb8633c",
"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",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dc53f6392a985abb0bb8633c",
"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": "16265",
"routeId": "sa_7525ff7fe07828943c45fcb3",
"moleculeId": "sa_dc53f6392a985abb0bb8633c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dc53f6392a985abb0bb8633c",
"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"
},
"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",
"reactionStepId": "sa_46628a4606ce0e201a3bbe39",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_46628a4606ce0e201a3bbe39",
"reactionHash": "a81b155bdcd11135b44116e8ddb7e1c9f69511acea5cc3dc1b5116e6445dd630"
},
"children": [
{
"id": "16266",
"routeId": "sa_7525ff7fe07828943c45fcb3",
"moleculeId": "sa_1ae07719bb38c6e964e3b974",
"parentId": "16265",
"isLeaf": false,
"molecule": {
"id": "sa_1ae07719bb38c6e964e3b974",
"inchikey": "JSCFAOMRCSJRST-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)OCCl"
},
"smiles": "CCCCN(CCCC)C(=O)OCCl",
"reactionStepId": "sa_d3f2132a86a20a6e35abddf5",
"template": null,
"metadata": "{\"annotations\":{\"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]\"},\"mapped_reaction_smiles\":\"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]\"}",
"reactionStep": {
"id": "sa_d3f2132a86a20a6e35abddf5",
"reactionHash": "a3c3dea5863afcbc7e305d99330eaaccd65c4ffbe63c3d315697b20078bd189a"
},
"children": [
{
"id": "16267",
"routeId": "sa_7525ff7fe07828943c45fcb3",
"moleculeId": "sa_8e9224cf7238fbcebbf74e2a",
"parentId": "16266",
"isLeaf": true,
"molecule": {
"id": "sa_8e9224cf7238fbcebbf74e2a",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"smiles": "CCCCNCCCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16268",
"routeId": "sa_7525ff7fe07828943c45fcb3",
"moleculeId": "sa_0554fcb8f7688dcbc0d875a4",
"parentId": "16266",
"isLeaf": true,
"molecule": {
"id": "sa_0554fcb8f7688dcbc0d875a4",
"inchikey": "JYWJULGYGOLCGW-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCCl"
},
"smiles": "O=C(Cl)OCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16269",
"routeId": "sa_7525ff7fe07828943c45fcb3",
"moleculeId": "sa_853f58d8799ac2c14eb690b6",
"parentId": "16265",
"isLeaf": true,
"molecule": {
"id": "sa_853f58d8799ac2c14eb690b6",
"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"
},
"smiles": "C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S/C=C\\c3scnc3CO)[C@H](C)[C@H]12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}