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 Signature
8164251a938e5f73635241c29b8eaa64a911991e0251ea23d22fa0f02cc4e35a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_c8da8eb3ffa1aed5522330bc",
"signature": "8164251a938e5f73635241c29b8eaa64a911991e0251ea23d22fa0f02cc4e35a",
"contentHash": "a769df14ca98b75991dc809573b670595cc92edfadfa3cfdc2678e0e6d4c1d61",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_d61e634b2f384a3d0ce44473",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-06584",
"moleculeId": "sa_e63c1e8fb77745b76bba7027",
"smiles": "Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e63c1e8fb77745b76bba7027",
"inchikey": "TWKQYHDAYIGDIC-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15969",
"routeId": "sa_c8da8eb3ffa1aed5522330bc",
"moleculeId": "sa_e63c1e8fb77745b76bba7027",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e63c1e8fb77745b76bba7027",
"inchikey": "TWKQYHDAYIGDIC-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1"
},
"smiles": "Cc1cccc(N(C)c2nc(N)nc(C#N)n2)c1",
"reactionStepId": "sa_db2ecf9e6180c74228622b02",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_db2ecf9e6180c74228622b02",
"reactionHash": "f69a33532f8f1d9f65db726cc92c2243a37652114f79ed36f67990737ae691b9"
},
"children": [
{
"id": "15970",
"routeId": "sa_c8da8eb3ffa1aed5522330bc",
"moleculeId": "sa_8195ebf065c8afa5763c6e2d",
"parentId": "15969",
"isLeaf": true,
"molecule": {
"id": "sa_8195ebf065c8afa5763c6e2d",
"inchikey": "FBGJJTQNZVNEQU-UHFFFAOYSA-N",
"smiles": "CNc1cccc(C)c1"
},
"smiles": "CNc1cccc(C)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15971",
"routeId": "sa_c8da8eb3ffa1aed5522330bc",
"moleculeId": "sa_7fdb888a44f8c7685ddbe813",
"parentId": "15969",
"isLeaf": false,
"molecule": {
"id": "sa_7fdb888a44f8c7685ddbe813",
"inchikey": "QDVDAIARBOPYHK-UHFFFAOYSA-N",
"smiles": "N#Cc1nc(N)nc(Cl)n1"
},
"smiles": "N#Cc1nc(N)nc(Cl)n1",
"reactionStepId": "sa_af789a6cc359bd5cce3a8636",
"template": null,
"metadata": "{\"annotations\":{\"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\"},\"mapped_reaction_smiles\":\"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\"}",
"reactionStep": {
"id": "sa_af789a6cc359bd5cce3a8636",
"reactionHash": "3f380647392426f97dc121b77278decf3b46791bf4591637ffabafbd904709e0"
},
"children": [
{
"id": "15972",
"routeId": "sa_c8da8eb3ffa1aed5522330bc",
"moleculeId": "sa_eb398e48504f36428241a22c",
"parentId": "15971",
"isLeaf": true,
"molecule": {
"id": "sa_eb398e48504f36428241a22c",
"inchikey": "MEURIILBGSNWGD-UHFFFAOYSA-N",
"smiles": "N#Cc1nc(N)[nH]c(=O)n1"
},
"smiles": "N#Cc1nc(N)[nH]c(=O)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15973",
"routeId": "sa_c8da8eb3ffa1aed5522330bc",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "15971",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}