Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F
InChiKey
XARFYWLPWXJPAZ-UHFFFAOYSA-N
Route Signature
15d758dfc69c299dd54633ad431a7b9a473bc41be87b02fd5bc84d7ff101eae6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a60ba2638cfa31e40ac538cd",
"signature": "15d758dfc69c299dd54633ad431a7b9a473bc41be87b02fd5bc84d7ff101eae6",
"contentHash": "d098e85f9e45560a2a2a3feb2eab6b205de8ba60eb72aeb245674b0408f99e80",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_aadecdf5179d9b1451fe5649",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09345",
"moleculeId": "sa_33270dd8d902f6d7b0b43df6",
"smiles": "NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_33270dd8d902f6d7b0b43df6",
"inchikey": "XARFYWLPWXJPAZ-UHFFFAOYSA-N",
"smiles": "NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8909",
"routeId": "sa_a60ba2638cfa31e40ac538cd",
"moleculeId": "sa_33270dd8d902f6d7b0b43df6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_33270dd8d902f6d7b0b43df6",
"inchikey": "XARFYWLPWXJPAZ-UHFFFAOYSA-N",
"smiles": "NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F"
},
"smiles": "NC(=NOCC1CC1)c1c(F)cccc1C(F)(F)F",
"reactionStepId": "sa_3636e9e3eabe39251bb50b53",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05942538;;445415\",\"rsmi\":\"Br[CH2:5][CH:6]1[CH2:7][CH2:8]1.[NH2:1][C:2](=[N:3][OH:4])[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[C:16]([F:17])([F:18])[F:19]>CN(C)C=O.[HH].[Na+]>[NH2:1][C:2](=[N:3][O:4][CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[C:16]([F:17])([F:18])[F:19]\"},\"mapped_reaction_smiles\":\"Br[CH2:5][CH:6]1[CH2:7][CH2:8]1.[NH2:1][C:2](=[N:3][OH:4])[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[C:16]([F:17])([F:18])[F:19]>CN(C)C=O.[HH].[Na+]>[NH2:1][C:2](=[N:3][O:4][CH2:5][CH:6]1[CH2:7][CH2:8]1)[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[C:16]([F:17])([F:18])[F:19]\"}",
"reactionStep": {
"id": "sa_3636e9e3eabe39251bb50b53",
"reactionHash": "2d5f2f8884820888c4267c6d9022eaa580d9f05eee0802c5d15852b70d8f7744"
},
"children": [
{
"id": "8910",
"routeId": "sa_a60ba2638cfa31e40ac538cd",
"moleculeId": "sa_5a1d33ad6f42796c898036f4",
"parentId": "8909",
"isLeaf": true,
"molecule": {
"id": "sa_5a1d33ad6f42796c898036f4",
"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"smiles": "BrCC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8911",
"routeId": "sa_a60ba2638cfa31e40ac538cd",
"moleculeId": "sa_32c37f8460ca86585313b214",
"parentId": "8909",
"isLeaf": false,
"molecule": {
"id": "sa_32c37f8460ca86585313b214",
"inchikey": "FMOHILHXPAVOMF-UHFFFAOYSA-N",
"smiles": "NC(=NO)c1c(F)cccc1C(F)(F)F"
},
"smiles": "NC(=NO)c1c(F)cccc1C(F)(F)F",
"reactionStepId": "sa_e229195707b229609710bf7f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05942538;;445414\",\"rsmi\":\"[N:1]#[C:2][c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[C:12]([F:13])([F:14])[F:15].[NH2:3][OH:4]>CO.Cl.Cl.O=C(O)O.[Na+].[Na+]>[NH2:1][C:2](=[N:3][OH:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[C:12]([F:13])([F:14])[F:15]\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[C:12]([F:13])([F:14])[F:15].[NH2:3][OH:4]>CO.Cl.Cl.O=C(O)O.[Na+].[Na+]>[NH2:1][C:2](=[N:3][OH:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[C:12]([F:13])([F:14])[F:15]\"}",
"reactionStep": {
"id": "sa_e229195707b229609710bf7f",
"reactionHash": "fbd37c60a7db067142778c3db6eb1f1ff389183b9db4a8dde98ddb9713b827ac"
},
"children": [
{
"id": "8912",
"routeId": "sa_a60ba2638cfa31e40ac538cd",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "8911",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8913",
"routeId": "sa_a60ba2638cfa31e40ac538cd",
"moleculeId": "sa_f5dffb00e1f43883716fe800",
"parentId": "8911",
"isLeaf": true,
"molecule": {
"id": "sa_f5dffb00e1f43883716fe800",
"inchikey": "OGQYJDHTHFAPRN-UHFFFAOYSA-N",
"smiles": "N#Cc1c(F)cccc1C(F)(F)F"
},
"smiles": "N#Cc1c(F)cccc1C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}