Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2
InChiKey
LENWTNNZICWZHN-UHFFFAOYSA-N
Route Content Hash
85db90eb25df3c328a5412973e73a5b665872fc1d13961fead5531bfdefe3f08
Route Signature
8423ce6e262e087ebc1ea725929f8e4d82815ab7f91119aa1a364c089f394a48
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": "cmisc0078021d19ddob2qq25b",
"signature": "8423ce6e262e087ebc1ea725929f8e4d82815ab7f91119aa1a364c089f394a48",
"contentHash": "85db90eb25df3c328a5412973e73a5b665872fc1d13961fead5531bfdefe3f08",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0078021c19dd8z0l13ea",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04014",
"moleculeId": "xzc3dlwwsecf48mvd4buhid5",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xzc3dlwwsecf48mvd4buhid5",
"inchikey": "LENWTNNZICWZHN-UHFFFAOYSA-N",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0079021e19dd501ptdlw",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "xzc3dlwwsecf48mvd4buhid5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04695312;;165481\",\"rsmi\":\"CCO[C:2](=[O:1])[CH:4]1[C:3](=O)[CH2:8][CH2:7][CH2:6][CH2:5]1.[NH2:9][NH:10][c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1>Cc1ccccc1.ClC(Cl)Cl.O>[O:1]=[c:2]1[c:3]2[c:4]([nH:9][n:10]1-[c:11]1[c:12]([F:13])[cH:14][c:15]([Cl:16])[c:17]([O:18][CH:19]([F:20])[F:21])[cH:22]1)[CH2:5][CH2:6][CH2:7][CH2:8]2\"}",
"molecule": {
"id": "xzc3dlwwsecf48mvd4buhid5",
"inchikey": "LENWTNNZICWZHN-UHFFFAOYSA-N",
"smiles": "O=c1c2c([nH]n1-c1cc(OC(F)F)c(Cl)cc1F)CCCC2"
},
"children": [
{
"id": "cmisc0079021f19ddekf311rr",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "kx7icc8wfudkdih3ync1dsen",
"parentId": "cmisc0079021e19dd501ptdlw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kx7icc8wfudkdih3ync1dsen",
"inchikey": "FGSGHBPKHFDJOP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCCC1=O"
},
"children": []
},
{
"id": "cmisc0079021g19ddnpzo68bb",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "cd43du6p791qdxsm3iuoi6qf",
"parentId": "cmisc0079021e19dd501ptdlw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04695312;;165480\",\"rsmi\":\"O=[N:1]O.[NH2:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1>Cl.ClC(Cl)Cl.O.[Na+].[Na+].O>[NH2:1][NH:2][c:3]1[c:4]([F:5])[cH:6][c:7]([Cl:8])[c:9]([O:10][CH:11]([F:12])[F:13])[cH:14]1\"}",
"molecule": {
"id": "cd43du6p791qdxsm3iuoi6qf",
"inchikey": "PMPPQLFABJEMBD-UHFFFAOYSA-N",
"smiles": "NNc1cc(OC(F)F)c(Cl)cc1F"
},
"children": [
{
"id": "cmisc0079021h19dd9nk1d1a5",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "ffzu0wfkaxylgk30yaxlaiy5",
"parentId": "cmisc0079021g19ddnpzo68bb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04695312;;165479\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1>CCO.Cl.ClC(Cl)Cl.[Na+].O>[NH2:1][c:2]1[c:3]([F:4])[cH:5][c:6]([Cl:7])[c:8]([O:9][CH:10]([F:11])[F:12])[cH:13]1\"}",
"molecule": {
"id": "ffzu0wfkaxylgk30yaxlaiy5",
"inchikey": "PTHNSFLXVRTKDL-UHFFFAOYSA-N",
"smiles": "Nc1cc(OC(F)F)c(Cl)cc1F"
},
"children": [
{
"id": "cmisc007a021j19ddj8bdq49t",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "p1omtv1mfbrugrdi81e1p0vz",
"parentId": "cmisc0079021h19dd9nk1d1a5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04695312;;165478\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[c:5]([F:6])[cH:7][c:8]([Cl:9])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15]1>ClC(Cl)Cl.O=S(=O)(O)O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([F:6])[cH:7][c:8]([Cl:9])[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15]1\"}",
"molecule": {
"id": "p1omtv1mfbrugrdi81e1p0vz",
"inchikey": "INFPUXZKLSEHRC-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(OC(F)F)c(Cl)cc1F"
},
"children": [
{
"id": "cmisc007a021k19ddkv9zm09m",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "p4zyadr4osfoxhxl9lons85e",
"parentId": "cmisc007a021j19ddj8bdq49t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "p4zyadr4osfoxhxl9lons85e",
"inchikey": "URIVXCYTLSMYHR-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC(F)F)c(Cl)c1"
},
"children": []
},
{
"id": "cmisc007a021l19ddha4iyba1",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc007a021j19ddj8bdq49t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0079021i19dd6o9ik8kb",
"routeId": "cmisc0078021d19ddob2qq25b",
"moleculeId": "eim8uhc81su40lvbk2d1krnl",
"parentId": "cmisc0079021g19ddnpzo68bb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eim8uhc81su40lvbk2d1krnl",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"children": []
}
]
}
]
}
}