Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl
InChiKey
FXACDCOBRFHXGD-UHFFFAOYSA-N
Route Content Hash
44edc858263b00378bf9e1b3e3b8b839adf29e28e34b90af2a00174071580896
Route Signature
7f05871e5fdda1df63498c6d1c734693c2a2bf33ef2a0f9321a8ba7995095bb0
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2f00o87qddjb7ncnt5",
"signature": "7f05871e5fdda1df63498c6d1c734693c2a2bf33ef2a0f9321a8ba7995095bb0",
"contentHash": "44edc858263b00378bf9e1b3e3b8b839adf29e28e34b90af2a00174071580896",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2f00o77qddqu02iun4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07770",
"moleculeId": "cxajwr529wlmjyb9peej22pn",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cxajwr529wlmjyb9peej22pn",
"inchikey": "FXACDCOBRFHXGD-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2f00o97qdd6n93ycqq",
"routeId": "cmisc0a2f00o87qddjb7ncnt5",
"moleculeId": "cxajwr529wlmjyb9peej22pn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04859229;;197625\",\"rsmi\":\"I[CH3:17].[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[c:11]3[c:12]([nH:16][c:18]2=[O:19])[CH2:13][CH2:14][CH2:15]3)[c:20]([F:21])[cH:22][c:23]1[Cl:24]>CO.CO.[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[c:11]3[c:12]([n:16]([CH3:17])[c:18]2=[O:19])[CH2:13][CH2:14][CH2:15]3)[c:20]([F:21])[cH:22][c:23]1[Cl:24]\"}",
"molecule": {
"id": "cxajwr529wlmjyb9peej22pn",
"inchikey": "FXACDCOBRFHXGD-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(-n2c(=O)c3c(n(C)c2=O)CCC3)c(F)cc1Cl"
},
"children": [
{
"id": "cmisc0a2f00oa7qddziwafv7o",
"routeId": "cmisc0a2f00o87qddjb7ncnt5",
"moleculeId": "afnj42u9xndsr44lmks7yvyt",
"parentId": "cmisc0a2f00o97qdd6n93ycqq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04859229;;197615\",\"rsmi\":\"CCO[C:17]([C:13]1=[C:12]([NH:11][C:9]([NH:8][c:7]2[cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[c:22]([Cl:23])[cH:21][c:19]2[F:20])=[O:10])[CH2:16][CH2:15][CH2:14]1)=[O:18]>CO.CO.Cl.[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][c:7](-[n:8]2[c:9](=[O:10])[nH:11][c:12]3[c:13]([c:17]2=[O:18])[CH2:14][CH2:15][CH2:16]3)[c:19]([F:20])[cH:21][c:22]1[Cl:23]\"}",
"molecule": {
"id": "afnj42u9xndsr44lmks7yvyt",
"inchikey": "IIBJNFQJQNIZBU-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(-n2c(=O)[nH]c3c(c2=O)CCC3)c(F)cc1Cl"
},
"children": [
{
"id": "cmisc0a2g00oc7qddn012utul",
"routeId": "cmisc0a2f00o87qddjb7ncnt5",
"moleculeId": "e4jktq8wo9873tzvwh0tgj4p",
"parentId": "cmisc0a2f00oa7qddziwafv7o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04859229;;197614\",\"rsmi\":\"O=[C:7]1[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:26][CH2:25][CH2:24]1.[NH2:8][C:9](=[O:10])[NH:11][c:12]1[c:13]([F:14])[cH:15][c:16]([Cl:17])[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23]1>Cc1ccc(S(=O)(=O)O)cc1.O.c1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[C:7]([NH:8][C:9](=[O:10])[NH:11][c:12]2[c:13]([F:14])[cH:15][c:16]([Cl:17])[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23]2)[CH2:24][CH2:25][CH2:26]1\"}",
"molecule": {
"id": "e4jktq8wo9873tzvwh0tgj4p",
"inchikey": "MEMWCZXFBHLEOV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(NC(=O)Nc2cc(OC(C)C)c(Cl)cc2F)CCC1"
},
"children": [
{
"id": "cmisc0a2g00od7qddj3ui09p0",
"routeId": "cmisc0a2f00o87qddjb7ncnt5",
"moleculeId": "piqgzspnybnucjeoh0yl5scv",
"parentId": "cmisc0a2g00oc7qddn012utul",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "piqgzspnybnucjeoh0yl5scv",
"inchikey": "PEVOELWEQZGEPS-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cc(NC(N)=O)c(F)cc1Cl"
},
"children": []
},
{
"id": "cmisc0a2g00oe7qdd1ieud2tq",
"routeId": "cmisc0a2f00o87qddjb7ncnt5",
"moleculeId": "ryt95wtrpf028nhwav7rf1rk",
"parentId": "cmisc0a2g00oc7qddn012utul",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ryt95wtrpf028nhwav7rf1rk",
"inchikey": "JHZPNBKZPAWCJD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCC1=O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0a2f00ob7qddsfqezn3t",
"routeId": "cmisc0a2f00o87qddjb7ncnt5",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0a2f00o97qdd6n93ycqq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
}
}