Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1c(I)cnc(Cl)c1Br
InChiKey
BWNQIBAJCUQBRQ-UHFFFAOYSA-N
Route Signature
b7b40c3299138402b14098cca1b9ee1dfa941082f4e778c6f04fbae6ee7631cf
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e7b095686c83f9c86bd449bd",
"signature": "b7b40c3299138402b14098cca1b9ee1dfa941082f4e778c6f04fbae6ee7631cf",
"contentHash": "4df44bbfda6f44cf3567d870dcfc8da6ac667312cbbee275f6dd88681531610b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_70f6b0cf7958e919b3dc8615",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-04795",
"moleculeId": "sa_f9d8d6011c98855150b393b6",
"smiles": "Nc1c(I)cnc(Cl)c1Br",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_f9d8d6011c98855150b393b6",
"inchikey": "BWNQIBAJCUQBRQ-UHFFFAOYSA-N",
"smiles": "Nc1c(I)cnc(Cl)c1Br"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7455",
"routeId": "sa_e7b095686c83f9c86bd449bd",
"moleculeId": "sa_f9d8d6011c98855150b393b6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_f9d8d6011c98855150b393b6",
"inchikey": "BWNQIBAJCUQBRQ-UHFFFAOYSA-N",
"smiles": "Nc1c(I)cnc(Cl)c1Br"
},
"smiles": "Nc1c(I)cnc(Cl)c1Br",
"reactionStepId": "sa_cdeb61ac9c68fb6e632e3694",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160016951A1;0881;1824242\",\"rsmi\":\"O=C1CCC(=O)N1[I:10].[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][cH:9]1>CC(=O)O>[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][c:9]1[I:10]\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[I:10].[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][cH:9]1>CC(=O)O>[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][c:9]1[I:10]\"}",
"reactionStep": {
"id": "sa_cdeb61ac9c68fb6e632e3694",
"reactionHash": "8f513f02df74d52f0f69e6329970bf16fe250252266f6b49f9c08e95a7920474"
},
"children": [
{
"id": "7456",
"routeId": "sa_e7b095686c83f9c86bd449bd",
"moleculeId": "sa_a6a415eb0a39066f90f6d17f",
"parentId": "7455",
"isLeaf": false,
"molecule": {
"id": "sa_a6a415eb0a39066f90f6d17f",
"inchikey": "KTWAUKYSQFZIET-UHFFFAOYSA-N",
"smiles": "Nc1ccnc(Cl)c1Br"
},
"smiles": "Nc1ccnc(Cl)c1Br",
"reactionStepId": "sa_a814cf2622ee28285f1ca4d9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160016951A1;0879;1824241\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[NH2:1][c:2]1[cH:3][c:5]([Cl:6])[n:7][cH:8][cH:9]1>CC(=O)O>[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][cH:9]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:4].[NH2:1][c:2]1[cH:3][c:5]([Cl:6])[n:7][cH:8][cH:9]1>CC(=O)O>[NH2:1][c:2]1[c:3]([Br:4])[c:5]([Cl:6])[n:7][cH:8][cH:9]1\"}",
"reactionStep": {
"id": "sa_a814cf2622ee28285f1ca4d9",
"reactionHash": "55f12341efc0ae25b88fcd25557d99bbfc70fceb1d826c1d9bd928ebb55415e5"
},
"children": [
{
"id": "7457",
"routeId": "sa_e7b095686c83f9c86bd449bd",
"moleculeId": "sa_766c1fe5d5fda96babf90cd3",
"parentId": "7456",
"isLeaf": true,
"molecule": {
"id": "sa_766c1fe5d5fda96babf90cd3",
"inchikey": "BLBDTBCGPHPIJK-UHFFFAOYSA-N",
"smiles": "Nc1ccnc(Cl)c1"
},
"smiles": "Nc1ccnc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7458",
"routeId": "sa_e7b095686c83f9c86bd449bd",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "7456",
"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": []
}
]
},
{
"id": "7459",
"routeId": "sa_e7b095686c83f9c86bd449bd",
"moleculeId": "sa_e0a6dc663dcf837255678d0a",
"parentId": "7455",
"isLeaf": true,
"molecule": {
"id": "sa_e0a6dc663dcf837255678d0a",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"smiles": "O=C1CCC(=O)N1I",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}