Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=[N+]([O-])c1cc(-c2nc3n(c2Cl)CCCC3)c(Cl)cc1Cl
InChiKey
CMOUSWKVSWAFEH-UHFFFAOYSA-N
Route Content Hash
a6f0d595894bd95aa3352d5187f3f41499dfda89568dc21bc1a5e94698c086e7
Route Signature
3be6db183a5338645777eee98d19fda8d4129d108cc61ce55f3f632930926d4a
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": "cmisc003o01nt19dd77n66tvi",
"signature": "3be6db183a5338645777eee98d19fda8d4129d108cc61ce55f3f632930926d4a",
"contentHash": "a6f0d595894bd95aa3352d5187f3f41499dfda89568dc21bc1a5e94698c086e7",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyi010ba8ddvua5xgmd",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02564",
"moleculeId": "w452ltwsr7buzp5ql3rqvzje",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w452ltwsr7buzp5ql3rqvzje",
"inchikey": "CMOUSWKVSWAFEH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(-c2nc3n(c2Cl)CCCC3)c(Cl)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003p01nu19ddbeo6qjud",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "w452ltwsr7buzp5ql3rqvzje",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358885B1;;546939\",\"rsmi\":\"O[N+:2](=[O:1])[O-:3].[cH:4]1[cH:5][c:6](-[c:7]2[c:8]([Cl:9])[n:10]3[c:15]([n:16]2)[CH2:14][CH2:13][CH2:12][CH2:11]3)[c:17]([Cl:18])[cH:19][c:20]1[Cl:21]>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6](-[c:7]2[c:8]([Cl:9])[n:10]3[c:15]([n:16]2)[CH2:14][CH2:13][CH2:12][CH2:11]3)[c:17]([Cl:18])[cH:19][c:20]1[Cl:21]\"}",
"molecule": {
"id": "w452ltwsr7buzp5ql3rqvzje",
"inchikey": "CMOUSWKVSWAFEH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(-c2nc3n(c2Cl)CCCC3)c(Cl)cc1Cl"
},
"children": [
{
"id": "cmisc003p01nv19ddtdacufo1",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "mrfctxzh8zffeiycto87sp48",
"parentId": "cmisc003p01nu19ddbeo6qjud",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358885B1;;546935\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:9].[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][n:10]3[c:15]([n:16]2)[CH2:14][CH2:13][CH2:12][CH2:11]3)[cH:17][cH:18]1>CCCCCC.CCOC(C)=O.CN(C)C=O.O>[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6](-[c:7]2[c:8]([Cl:9])[n:10]3[c:15]([n:16]2)[CH2:14][CH2:13][CH2:12][CH2:11]3)[cH:17][cH:18]1\"}",
"molecule": {
"id": "mrfctxzh8zffeiycto87sp48",
"inchikey": "KDZSRZVNYBIKNM-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2nc3n(c2Cl)CCCC3)c(Cl)c1"
},
"children": [
{
"id": "cmisc003p01nx19ddjc02pbly",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "yzpfhe5uu553a9l9ogim4tkf",
"parentId": "cmisc003p01nv19ddtdacufo1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358885B1;;546933\",\"rsmi\":\"[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[n:15]2)[cH:16][cH:17]1>CCO.Cl.O=[Pt].[H][H]>[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][n:9]3[c:14]([n:15]2)[CH2:13][CH2:12][CH2:11][CH2:10]3)[cH:16][cH:17]1\"}",
"molecule": {
"id": "yzpfhe5uu553a9l9ogim4tkf",
"inchikey": "LRDCKQGNZIQDOA-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cn3c(n2)CCCC3)c(Cl)c1"
},
"children": [
{
"id": "cmisc003q01nz19ddghehj20t",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "yz19zuiw9x53spomx25oa4cy",
"parentId": "cmisc003p01nx19ddjc02pbly",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358885B1;;546932\",\"rsmi\":\"O=[C:7]([c:6]1[c:4]([Cl:5])[cH:3][c:2]([Cl:1])[cH:17][cH:16]1)[CH2:8]Cl.[n:9]1[cH:10][cH:11][cH:12][cH:13][c:14]1[NH2:15]>CCO.CCOC(C)=O.O=C(O)O.[Na+]>[Cl:1][c:2]1[cH:3][c:4]([Cl:5])[c:6](-[c:7]2[cH:8][n:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[n:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "yz19zuiw9x53spomx25oa4cy",
"inchikey": "JJLBGDXLNZJWKV-UHFFFAOYSA-N",
"smiles": "Clc1ccc(-c2cn3ccccc3n2)c(Cl)c1"
},
"children": [
{
"id": "cmisc003q01o019ddsfvf9pz4",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "qaovt4uzy7re1ygj7war9drb",
"parentId": "cmisc003q01nz19ddghehj20t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qaovt4uzy7re1ygj7war9drb",
"inchikey": "ICSNLGPSRYBMBD-UHFFFAOYSA-N",
"smiles": "Nc1ccccn1"
},
"children": []
},
{
"id": "cmisc003q01o119ddfrg2t1j9",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "qer99zrylk1azat3vdrmhncy",
"parentId": "cmisc003q01nz19ddghehj20t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qer99zrylk1azat3vdrmhncy",
"inchikey": "VYWPPRLJNVHPEU-UHFFFAOYSA-N",
"smiles": "O=C(CCl)c1ccc(Cl)cc1Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc003p01ny19dd5m39ox9m",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisc003p01nv19ddtdacufo1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
},
{
"id": "cmisc003p01nw19ddsma5jsh1",
"routeId": "cmisc003o01nt19dd77n66tvi",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc003p01nu19ddbeo6qjud",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
}