Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(C(F)(F)F)cc2[nH]ncc12
InChiKey
LJHXJPMPBIVZRU-UHFFFAOYSA-N
Route Content Hash
a36a923e5e823b3de94da36197f0053763fa891dfeed04524becb0dd54e9a5d1
Route Signature
4758c32c2aa149d34f6a7eb013619c68819d5d806853bda8e96a103233ea593d
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": "cmisc001y01hs19ddpbt5ic7q",
"signature": "4758c32c2aa149d34f6a7eb013619c68819d5d806853bda8e96a103233ea593d",
"contentHash": "a36a923e5e823b3de94da36197f0053763fa891dfeed04524becb0dd54e9a5d1",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc001y01hr19ddfarchx6j",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04838",
"moleculeId": "rx8l62nrgzxhcpkg000gr92s",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rx8l62nrgzxhcpkg000gr92s",
"inchikey": "LJHXJPMPBIVZRU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C(F)(F)F)cc2[nH]ncc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001y01ht19ddn68sbkle",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "rx8l62nrgzxhcpkg000gr92s",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317026A1;1319;1455151\",\"rsmi\":\"CC(C)(C)O[N:16]=O.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]([NH2:17])[c:14]1[CH3:15]>C1COCCOCCOCCOCCOCCO1.CC(=O)OC(C)=O.CC(=O)O.ClC(Cl)Cl.[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][c:13]2[c:14]1[cH:15][n:16][nH:17]2\"}",
"molecule": {
"id": "rx8l62nrgzxhcpkg000gr92s",
"inchikey": "LJHXJPMPBIVZRU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C(F)(F)F)cc2[nH]ncc12"
},
"children": [
{
"id": "cmisc001z01hu19dd1djf13zw",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "g9dchmx3j2t5aygq04idei5w",
"parentId": "cmisc001y01ht19ddn68sbkle",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g9dchmx3j2t5aygq04idei5w",
"inchikey": "IOGXOCVLYRDXLW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)ON=O"
},
"children": []
},
{
"id": "cmisc001z01hv19ddyf1ak9lr",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "b91v6sgzuueiszljo6780397",
"parentId": "cmisc001y01ht19ddn68sbkle",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317026A1;1317;1455150\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:16][c:11]([C:12]([F:13])([F:14])[F:15])[cH:10]1>CCO.Cl.[Fe].N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([NH2:9])[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16]1\"}",
"molecule": {
"id": "b91v6sgzuueiszljo6780397",
"inchikey": "JJPXRSOUXFUZHS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C(F)(F)F)cc(N)c1C"
},
"children": [
{
"id": "cmisc001z01hw19ddqkna9wb0",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "zil37ccp4d6z7mn0ltqij8iw",
"parentId": "cmisc001z01hv19ddyf1ak9lr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317026A1;1315;1455149\",\"rsmi\":\"I[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1>CN(C)C=O.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([N+:9](=[O:10])[O-:11])[cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18]1\"}",
"molecule": {
"id": "zil37ccp4d6z7mn0ltqij8iw",
"inchikey": "IXENFPUZCCLTKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C(F)(F)F)cc([N+](=O)[O-])c1C"
},
"children": [
{
"id": "cmisc001z01hx19ddst7hxd9e",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc001z01hw19ddqkna9wb0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc001z01hy19dd13xpg96s",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "w14ym6xxqlb4zffmpyf4v37x",
"parentId": "cmisc001z01hw19ddqkna9wb0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317026A1;1313;1455148\",\"rsmi\":\"O[N+:15](=[O:16])[O-:17].[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14]1>O=S(=O)(O)O>[CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][c:14]1[N+:15](=[O:16])[O-:17]\"}",
"molecule": {
"id": "w14ym6xxqlb4zffmpyf4v37x",
"inchikey": "MSPACDHXYLZNHB-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)cc(C(F)(F)F)cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc001z01hz19ddmf3vazyf",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "f9dy9sbammr1kute0e2fxqeg",
"parentId": "cmisc001z01hy19dd13xpg96s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f9dy9sbammr1kute0e2fxqeg",
"inchikey": "STJUSBSLJXOSDU-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(F)(F)F)cc1C(=O)O"
},
"children": []
},
{
"id": "cmisc001z01i019dd8opb57a7",
"routeId": "cmisc001y01hs19ddpbt5ic7q",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc001z01hy19dd13xpg96s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
}