Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)c1nc(N)sc1Br
InChiKey
ACKLPWWFGUPXSM-UHFFFAOYSA-N
Route Signature
898658e2f5d01193fad58ac7482db252dd71344fcb7afb5e74a4e751a2a589b6
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4ed2fff43583b1dbb0d92d41",
"signature": "898658e2f5d01193fad58ac7482db252dd71344fcb7afb5e74a4e751a2a589b6",
"contentHash": "1421228ff5bbd2950d4574c404ddebf32e1bcfbf383a804ec69ba13d2366f43b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_a5cdc8ce77953bea3726d02c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07430",
"moleculeId": "sa_f4634ba4f2618038e1e5626d",
"smiles": "CC(C)(C)c1nc(N)sc1Br",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f4634ba4f2618038e1e5626d",
"inchikey": "ACKLPWWFGUPXSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1nc(N)sc1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8340",
"routeId": "sa_4ed2fff43583b1dbb0d92d41",
"moleculeId": "sa_f4634ba4f2618038e1e5626d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f4634ba4f2618038e1e5626d",
"inchikey": "ACKLPWWFGUPXSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1[nH]c(=N)sc1Br"
},
"smiles": "CC(C)(C)c1nc(N)sc1Br",
"reactionStepId": "sa_1172a93f6e2de0ad1baf88e3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100274051A1;1158;965858\",\"rsmi\":\"O=C1CCC(=O)N1[Br:7].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:8][c:9]([NH2:10])[n:11]1>CCCCCC.ClC(Cl)(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([Br:7])[s:8][c:9]([NH2:10])[n:11]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:7].[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:8][c:9]([NH2:10])[n:11]1>CCCCCC.ClC(Cl)(Cl)Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[c:6]([Br:7])[s:8][c:9]([NH2:10])[n:11]1\"}",
"reactionStep": {
"id": "sa_1172a93f6e2de0ad1baf88e3",
"reactionHash": "4d069c07c4b2e65d6d0c855ff660dfa33ff343b31ab42bea6e6c4a5cb903f0d5"
},
"children": [
{
"id": "8341",
"routeId": "sa_4ed2fff43583b1dbb0d92d41",
"moleculeId": "sa_4ff98ceb4aa5c3de30e11090",
"parentId": "8340",
"isLeaf": false,
"molecule": {
"id": "sa_4ff98ceb4aa5c3de30e11090",
"inchikey": "CUWZBHVYLVGOAB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1csc(N)n1"
},
"smiles": "CC(C)(C)c1csc(N)n1",
"reactionStepId": "sa_39d1516fced972b6820e47cd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20100274051A1;1080;965850\",\"rsmi\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6]Br.[S:7]=[C:8]([NH2:9])[NH2:10]>CCO.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:7][c:8]([NH2:9])[n:10]1\"},\"mapped_reaction_smiles\":\"O=[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6]Br.[S:7]=[C:8]([NH2:9])[NH2:10]>CCO.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][s:7][c:8]([NH2:9])[n:10]1\"}",
"reactionStep": {
"id": "sa_39d1516fced972b6820e47cd",
"reactionHash": "312adc212add4a47af3c5ae11b349785a33940b3401adb12a0d3c3fb43bc61ba"
},
"children": [
{
"id": "8342",
"routeId": "sa_4ed2fff43583b1dbb0d92d41",
"moleculeId": "sa_5ea7e90564a00c1da5082857",
"parentId": "8341",
"isLeaf": true,
"molecule": {
"id": "sa_5ea7e90564a00c1da5082857",
"inchikey": "SAIRZMWXVJEBMO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)CBr"
},
"smiles": "CC(C)(C)C(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8343",
"routeId": "sa_4ed2fff43583b1dbb0d92d41",
"moleculeId": "sa_0a009292cb56c16b36a8cebf",
"parentId": "8341",
"isLeaf": true,
"molecule": {
"id": "sa_0a009292cb56c16b36a8cebf",
"inchikey": "UMGDCJDMYOKAJW-UHFFFAOYSA-N",
"smiles": "N=C(N)S"
},
"smiles": "NC(N)=S",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8344",
"routeId": "sa_4ed2fff43583b1dbb0d92d41",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8340",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}