Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1
InChiKey
TWKQYHDAYIGDIC-UHFFFAOYSA-N
Route Content Hash
a90400d5939ada7208fa4afda8968e3458f1cebe28fdc58932854455407f797d
Route Signature
64d7bbd6903d3eacba4b7736e56b198ac56117681b72babdc70fdb407c83c7af
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09wu005j7qddpy8x6lrx",
"signature": "64d7bbd6903d3eacba4b7736e56b198ac56117681b72babdc70fdb407c83c7af",
"contentHash": "a90400d5939ada7208fa4afda8968e3458f1cebe28fdc58932854455407f797d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09wu005i7qddi9lkignb",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06584",
"moleculeId": "ulm6ow2nwf6fymwov5z8arl2",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ulm6ow2nwf6fymwov5z8arl2",
"inchikey": "TWKQYHDAYIGDIC-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09wv005k7qddnlovu7cd",
"routeId": "cmisc09wu005j7qddpy8x6lrx",
"moleculeId": "ulm6ow2nwf6fymwov5z8arl2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08895733B2;1352;1544419\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([NH2:12])[n:13][c:14]([C:15]#[N:16])[n:17]1.[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH:7][CH3:8])[cH:18]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CS(C)=O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]([CH3:8])[c:9]2[n:10][c:11]([NH2:12])[n:13][c:14]([C:15]#[N:16])[n:17]2)[cH:18]1\"}",
"molecule": {
"id": "ulm6ow2nwf6fymwov5z8arl2",
"inchikey": "TWKQYHDAYIGDIC-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1"
},
"children": [
{
"id": "cmisc09wv005l7qddzyqhc0mf",
"routeId": "cmisc09wu005j7qddpy8x6lrx",
"moleculeId": "q2jzdh8ue33fpju5omigef0u",
"parentId": "cmisc09wv005k7qddnlovu7cd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q2jzdh8ue33fpju5omigef0u",
"inchikey": "FBGJJTQNZVNEQU-UHFFFAOYSA-N",
"smiles": "CNc1cccc(C)c1"
},
"children": []
},
{
"id": "cmisc09wv005m7qddhsrahg74",
"routeId": "cmisc09wu005j7qddpy8x6lrx",
"moleculeId": "dr2ef907fobb2bqcba9onwgz",
"parentId": "cmisc09wv005k7qddnlovu7cd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08895733B2;1351;1544418\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:6].O=[c:5]1[n:4][c:3]([C:2]#[N:1])[n:10][c:8]([NH2:9])[nH:7]1>O=C(O)O.[Na+].[Na+]>[N:1]#[C:2][c:3]1[n:4][c:5]([Cl:6])[n:7][c:8]([NH2:9])[n:10]1\"}",
"molecule": {
"id": "dr2ef907fobb2bqcba9onwgz",
"inchikey": "QDVDAIARBOPYHK-UHFFFAOYSA-N",
"smiles": "N#Cc1nc(N)nc(Cl)n1"
},
"children": [
{
"id": "cmisc09wv005n7qddk11dy4hs",
"routeId": "cmisc09wu005j7qddpy8x6lrx",
"moleculeId": "silt1kwaifq9erzfiotm2r53",
"parentId": "cmisc09wv005m7qddhsrahg74",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "silt1kwaifq9erzfiotm2r53",
"inchikey": "MEURIILBGSNWGD-UHFFFAOYSA-N",
"smiles": "N#Cc1nc(N)[nH]c(=O)n1"
},
"children": []
},
{
"id": "cmisc09wv005o7qdd4vbbwa7e",
"routeId": "cmisc09wu005j7qddpy8x6lrx",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc09wv005m7qddhsrahg74",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}