Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C
InChiKey
NFKUVENFXSYWCW-GHRIWEEISA-N
Route Content Hash
becdfd6ba57948817470d6727dc42d0cb5c34bee40ace664cdba3c72281e80f7
Route Signature
cadeb7b3bb78ee3f3f5d8469e594d895e8e825f02f1b30de78bc4eba92693749
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc009v02c819ddnapfv0zi",
"signature": "cadeb7b3bb78ee3f3f5d8469e594d895e8e825f02f1b30de78bc4eba92693749",
"contentHash": "becdfd6ba57948817470d6727dc42d0cb5c34bee40ace664cdba3c72281e80f7",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc009v02c719ddlv5lsden",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01702",
"moleculeId": "dow47pt1en4sa2kriicbf5bd",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dow47pt1en4sa2kriicbf5bd",
"inchikey": "NFKUVENFXSYWCW-GHRIWEEISA-N",
"smiles": "CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc009w02c919dd7gyiuo3w",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "dow47pt1en4sa2kriicbf5bd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563892\",\"rsmi\":\"CCOP(=O)(OCC)[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[F:7].O=[C:8]([CH3:9])[c:10]1[cH:11][cH:12][c:13]2[c:14]([cH:15]1)[CH2:16][CH2:17][CH2:18][N:19]2[CH:20]([CH3:21])[CH3:22]>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[C:6]([F:7])=[C:8](/[CH3:9])[c:10]1[cH:11][cH:12][c:13]2[c:14]([cH:15]1)[CH2:16][CH2:17][CH2:18][N:19]2[CH:20]([CH3:21])[CH3:22]\"}",
"molecule": {
"id": "dow47pt1en4sa2kriicbf5bd",
"inchikey": "NFKUVENFXSYWCW-GHRIWEEISA-N",
"smiles": "CCOC(=O)/C(F)=C(/C)c1ccc2c(c1)CCCN2C(C)C"
},
"children": [
{
"id": "cmisc009w02ca19ddr6pbrt65",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "srqxkin7qnr2gr4c9wujgzrf",
"parentId": "cmisc009w02c919dd7gyiuo3w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563887\",\"rsmi\":\"[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]>CC(C)=O.[Mn+4].[O-2].[O-2]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]\"}",
"molecule": {
"id": "srqxkin7qnr2gr4c9wujgzrf",
"inchikey": "JKYZSTMAIRVVTA-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc2c(c1)CCCN2C(C)C"
},
"children": [
{
"id": "cmisc009w02cc19dd5lsur6zh",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "hmekg78ekwrisv8qru7zflh4",
"parentId": "cmisc009w02ca19ddr6pbrt65",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563886\",\"rsmi\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]>CCOCC.Cl.N>[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH2:12][N:13]2[CH:14]([CH3:15])[CH3:16]\"}",
"molecule": {
"id": "hmekg78ekwrisv8qru7zflh4",
"inchikey": "BUTUNHYEBNJWOS-UHFFFAOYSA-N",
"smiles": "CC(O)c1ccc2c(c1)CCCN2C(C)C"
},
"children": [
{
"id": "cmisc009w02cd19ddw96aw4ex",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "ydef3fcj2erk4jcdsfncfuab",
"parentId": "cmisc009w02cc19dd5lsur6zh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563885\",\"rsmi\":\"CN(C)[CH:11]=[O:12].[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH2:7][c:8]2[cH:9][cH:10][cH:13][cH:14][c:15]21>O=C(O)O.O=P(Cl)(Cl)Cl.[Na+]>[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH2:7][c:8]2[cH:9][c:10]([CH:11]=[O:12])[cH:13][cH:14][c:15]21\"}",
"molecule": {
"id": "ydef3fcj2erk4jcdsfncfuab",
"inchikey": "ARIVOFOKXXHVJN-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCCc2cc(C=O)ccc21"
},
"children": [
{
"id": "cmisc009x02cf19ddjkpndrxb",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "iolv90rx97yvdfo9hojm7xa7",
"parentId": "cmisc009w02cd19ddw96aw4ex",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06420363B1;;563884\",\"rsmi\":\"I[CH:2]([CH3:1])[CH3:3].[NH:4]1[CH2:5][CH2:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]21\"}",
"molecule": {
"id": "iolv90rx97yvdfo9hojm7xa7",
"inchikey": "DZBTYWHHSCEJSL-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCCc2ccccc21"
},
"children": [
{
"id": "cmisc009x02ch19ddn5azooru",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisc009x02cf19ddjkpndrxb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisc009x02ci19dd4tg7t66b",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "et1tfejlognp2a4rea00m8m7",
"parentId": "cmisc009x02cf19ddjkpndrxb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "et1tfejlognp2a4rea00m8m7",
"inchikey": "LBUJPTNKIBCYBY-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCCN2"
},
"children": []
}
]
},
{
"id": "cmisc009x02cg19ddgxppjg7v",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc009w02cd19ddw96aw4ex",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
},
{
"id": "cmisc009w02ce19ddmd1btt03",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisc009w02cc19dd5lsur6zh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc009w02cb19ddqqv1p31p",
"routeId": "cmisc009v02c819ddnapfv0zi",
"moleculeId": "v2dof8lxyuif1mfdfnbdht21",
"parentId": "cmisc009w02c919dd7gyiuo3w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v2dof8lxyuif1mfdfnbdht21",
"inchikey": "FVPISMANESAJQZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(F)P(=O)(OCC)OCC"
},
"children": []
}
]
}
}