Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(CC=O)cccc1NS(C)(=O)=O
InChiKey
ALASUFAGDIHXCO-UHFFFAOYSA-N
Route Content Hash
39329032d834f363d2502bf275db69ef8cd6d8f8095aae7027aeaa6855d2e9b2
Route Signature
f77726cd95d0743daabd81a0093ac00f6583ce152f1950bc6187b1447fffe801
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": "cmisc001501f119ddlz8glbs3",
"signature": "f77726cd95d0743daabd81a0093ac00f6583ce152f1950bc6187b1447fffe801",
"contentHash": "39329032d834f363d2502bf275db69ef8cd6d8f8095aae7027aeaa6855d2e9b2",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxe00vua8ddcuiv7n8s",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04071",
"moleculeId": "ym51yjshj4u09uvrqt2n3lww",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ym51yjshj4u09uvrqt2n3lww",
"inchikey": "ALASUFAGDIHXCO-UHFFFAOYSA-N",
"smiles": "Cc1c(CC=O)cccc1NS(C)(=O)=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc001601f219dd3lmsc0dl",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "ym51yjshj4u09uvrqt2n3lww",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06057349;;472065\",\"rsmi\":\"C[OH:15].N#[C:14][CH2:13][c:12]1[c:2]([CH3:1])[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11]1>C1CCOC1.CC(C)C[Al+]CC(C)C.[HH]>[CH3:1][c:2]1[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11][c:12]1[CH2:13][CH:14]=[O:15]\"}",
"molecule": {
"id": "ym51yjshj4u09uvrqt2n3lww",
"inchikey": "ALASUFAGDIHXCO-UHFFFAOYSA-N",
"smiles": "Cc1c(CC=O)cccc1NS(C)(=O)=O"
},
"children": [
{
"id": "cmisc001601f319ddlpxo0xk2",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc001601f219dd3lmsc0dl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc001601f419dd3dsdo7pf",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "if3zjzo5nc59gxuu27mc30k5",
"parentId": "cmisc001601f219dd3lmsc0dl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06057349;;472064\",\"rsmi\":\"Cl[S:5]([CH3:6])(=[O:7])=[O:8].[CH3:1][c:2]1[c:3]([NH2:4])[cH:9][cH:10][cH:11][c:12]1[CH2:13][C:14]#[N:15]>c1ccncc1>[CH3:1][c:2]1[c:3]([NH:4][S:5]([CH3:6])(=[O:7])=[O:8])[cH:9][cH:10][cH:11][c:12]1[CH2:13][C:14]#[N:15]\"}",
"molecule": {
"id": "if3zjzo5nc59gxuu27mc30k5",
"inchikey": "IRQONEBVWTYEPK-UHFFFAOYSA-N",
"smiles": "Cc1c(CC#N)cccc1NS(C)(=O)=O"
},
"children": [
{
"id": "cmisc001601f519ddojrmf9m7",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc001601f419dd3dsdo7pf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc001601f619ddpgpp4j74",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "cgby78jcnjyl5eyu8ewubhmg",
"parentId": "cmisc001601f419dd3dsdo7pf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06057349;;472063\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:2]([CH3:1])[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9]1>CCOC(C)=O.[H][H].[Pd]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9][c:10]1[NH2:11]\"}",
"molecule": {
"id": "cgby78jcnjyl5eyu8ewubhmg",
"inchikey": "YAMIWXFBFOIBKH-UHFFFAOYSA-N",
"smiles": "Cc1c(N)cccc1CC#N"
},
"children": [
{
"id": "cmisc001701f719dd6su7rfc3",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "kcjeho02b0wcpj5eoq7d4ggm",
"parentId": "cmisc001601f619ddpgpp4j74",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06057349;;472062\",\"rsmi\":\"Cl[CH2:4][c:3]1[c:2]([CH3:1])[c:10]([N+:11](=[O:12])[O-:13])[cH:9][cH:8][cH:7]1.[CH:5]#[N:6]>CCOCC.CN(C)C=O.I.[Na+].[Na+]>[CH3:1][c:2]1[c:3]([CH2:4][C:5]#[N:6])[cH:7][cH:8][cH:9][c:10]1[N+:11](=[O:12])[O-:13]\"}",
"molecule": {
"id": "kcjeho02b0wcpj5eoq7d4ggm",
"inchikey": "CFNZYZHZLNOYFQ-UHFFFAOYSA-N",
"smiles": "Cc1c(CC#N)cccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc001701f819ddefrry8ox",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc001701f719dd6su7rfc3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc001701f919ddjlnowvch",
"routeId": "cmisc001501f119ddlz8glbs3",
"moleculeId": "kxr41mgpgtjl1qyqahl84zdq",
"parentId": "cmisc001701f719dd6su7rfc3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kxr41mgpgtjl1qyqahl84zdq",
"inchikey": "XZNDXQGZPOZITR-UHFFFAOYSA-N",
"smiles": "Cc1c(CCl)cccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
]
}
]
}
}