Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C=NO)c(F)c1I
InChiKey
JJYBWFQAJRDKDD-UHFFFAOYSA-N
Route Content Hash
1a754357803b77cb107772273889d7fbb5e0fbccb602975afd49c9f1fe3e6e45
Route Signature
c1016b455f05e3787ae60b44d40480743ca6f927c77d89989036d2197de67f53
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00id03af19ddtyvrm5lg",
"signature": "c1016b455f05e3787ae60b44d40480743ca6f927c77d89989036d2197de67f53",
"contentHash": "1a754357803b77cb107772273889d7fbb5e0fbccb602975afd49c9f1fe3e6e45",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d7z026oa8ddhdw42k2g",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01420",
"moleculeId": "aralzc03k69ebsbo383ahc7j",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aralzc03k69ebsbo383ahc7j",
"inchikey": "JJYBWFQAJRDKDD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=NO)c(F)c1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00ie03ag19ddh5zs4bpl",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "aralzc03k69ebsbo383ahc7j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0232;1266768\",\"rsmi\":\"O=[CH:8][c:7]1[c:5]([F:6])[c:3]([I:4])[c:2]([CH3:1])[cH:12][cH:11]1.[NH2:9][OH:10]>CCO.Cl.O>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH:8]=[N:9][OH:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "aralzc03k69ebsbo383ahc7j",
"inchikey": "JJYBWFQAJRDKDD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=NO)c(F)c1I"
},
"children": [
{
"id": "cmisc00ie03ah19dd5h9piq6g",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "izoemi49av3vi8k08sqg7ds5",
"parentId": "cmisc00ie03ag19ddh5zs4bpl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0230;1266767\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH2:8][OH:9])[cH:10][cH:11]1>ClCCl.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH:8]=[O:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "izoemi49av3vi8k08sqg7ds5",
"inchikey": "QOGXPXMPCUYQLV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C=O)c(F)c1I"
},
"children": [
{
"id": "cmisc00ie03aj19ddllpiybli",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "tppst7ev9knckx4uwbd9uby0",
"parentId": "cmisc00ie03ah19dd5h9piq6g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0228;1266766\",\"rsmi\":\"O=[C:8]([c:7]1[c:5]([F:6])[c:3]([I:4])[c:2]([CH3:1])[cH:11][cH:10]1)[OH:9]>B.C1CCOC1.CO.COB(OC)OC.CSC>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([CH2:8][OH:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "tppst7ev9knckx4uwbd9uby0",
"inchikey": "IAQQAFNHOAAJQA-UHFFFAOYSA-N",
"smiles": "Cc1ccc(CO)c(F)c1I"
},
"children": [
{
"id": "cmisc00if03ak19ddqoczwgca",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "d1hb55y3p8xgg167rzvnjgco",
"parentId": "cmisc00ie03aj19ddllpiybli",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0225;1266765\",\"rsmi\":\"N#[C:8][c:7]1[c:5]([F:6])[c:3]([I:4])[c:2]([CH3:1])[cH:12][cH:11]1.O=S(O)(=[O:9])[OH:10]>C1COCCO1>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "d1hb55y3p8xgg167rzvnjgco",
"inchikey": "PAAKRIQUPXJQIW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)O)c(F)c1I"
},
"children": [
{
"id": "cmisc00if03al19ddiaz52izh",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "t25qy8vpt30modvgn8vglro5",
"parentId": "cmisc00if03ak19ddqoczwgca",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0222;1266764\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][c:5]([F:6])[c:7]([C:8]#[N:9])[cH:10][cH:11]1.[IH:4]>C1CCOC1.CC1(C)CCCC(C)(C)N1.O=S(=O)(O)O.[Li]CCCC.[Na+]>[CH3:1][c:2]1[c:3]([I:4])[c:5]([F:6])[c:7]([C:8]#[N:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "t25qy8vpt30modvgn8vglro5",
"inchikey": "HYKCLWQMKWGJDD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C#N)c(F)c1I"
},
"children": [
{
"id": "cmisc00if03an19ddk1vas1ej",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "wtfgkia1dld1pypcuj9enobj",
"parentId": "cmisc00if03al19ddiaz52izh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120225904A1;0219;1266763\",\"rsmi\":\"N[c:6]1[c:4]([F:5])[cH:3][c:2]([CH3:1])[cH:10][cH:9]1.[CH:7]#[N:8]>CCOC(C)=O.Cl.N#C[Cu].O.O=C(O)O.O=NO.[K+].[Na+].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([C:7]#[N:8])[cH:9][cH:10]1\"}",
"molecule": {
"id": "wtfgkia1dld1pypcuj9enobj",
"inchikey": "WCGNLBCJPBKXCN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C#N)c(F)c1"
},
"children": [
{
"id": "cmisc00if03ap19ddchvje95z",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00if03an19ddk1vas1ej",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc00if03aq19dd46b9b59w",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "pf0bilx4ocry8zue7ymw8tp8",
"parentId": "cmisc00if03an19ddk1vas1ej",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pf0bilx4ocry8zue7ymw8tp8",
"inchikey": "ZQEXBVHABAJPHJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(N)c(F)c1"
},
"children": []
}
]
},
{
"id": "cmisc00if03ao19dd39m9u0je",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc00if03al19ddiaz52izh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
}
]
},
{
"id": "cmisc00if03am19dd6gvi3ur1",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "en60sugxvljwzuvowb7ulln3",
"parentId": "cmisc00if03ak19ddqoczwgca",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "en60sugxvljwzuvowb7ulln3",
"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00ie03ai19dd5kt9hged",
"routeId": "cmisc00id03af19ddtyvrm5lg",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00ie03ag19ddh5zs4bpl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}