Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1ccc(F)c(O)c1F
InChiKey
GRNJIIQTCVJMGL-UHFFFAOYSA-N
Route Signature
b7f019d6562b6a446e0085288135684f99654559441df4e90be5985b13996847
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_fe5495d9d1e9c07c1a33140e",
"signature": "b7f019d6562b6a446e0085288135684f99654559441df4e90be5985b13996847",
"contentHash": "d9f6c2940e59f7abe1e5df3b0d5c783913b2ad81953232218d4b5f9481ab58a2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_4f7c26318fea86c40f0d4160",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-09641",
"moleculeId": "sa_c219ee2fc6414217fec2135b",
"smiles": "NC(=O)c1ccc(F)c(O)c1F",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c219ee2fc6414217fec2135b",
"inchikey": "GRNJIIQTCVJMGL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)c(O)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "9037",
"routeId": "sa_fe5495d9d1e9c07c1a33140e",
"moleculeId": "sa_c219ee2fc6414217fec2135b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c219ee2fc6414217fec2135b",
"inchikey": "GRNJIIQTCVJMGL-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(F)c(O)c1F"
},
"smiles": "NC(=O)c1ccc(F)c(O)c1F",
"reactionStepId": "sa_305ebcd0a205b49343fe3c28",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030114666A1;2060;80504\",\"rsmi\":\"C[O:8][c:7]1[c:5]([F:6])[c:4]([C:2]([NH2:1])=[O:3])[cH:12][cH:11][c:9]1[F:10]>BrB(Br)Br.ClCCl>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[c:7]([OH:8])[c:9]([F:10])[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"C[O:8][c:7]1[c:5]([F:6])[c:4]([C:2]([NH2:1])=[O:3])[cH:12][cH:11][c:9]1[F:10]>BrB(Br)Br.ClCCl>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([F:6])[c:7]([OH:8])[c:9]([F:10])[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_305ebcd0a205b49343fe3c28",
"reactionHash": "7f502945a4d37525ee681a03296ac6bacdb61dae13233a22751543d26206c6ea"
},
"children": [
{
"id": "9038",
"routeId": "sa_fe5495d9d1e9c07c1a33140e",
"moleculeId": "sa_512dee8b7e9f252c58c825f6",
"parentId": "9037",
"isLeaf": false,
"molecule": {
"id": "sa_512dee8b7e9f252c58c825f6",
"inchikey": "LZYPPAZGMZCVGB-UHFFFAOYSA-N",
"smiles": "COc1c(F)ccc(C(N)=O)c1F"
},
"smiles": "COc1c(F)ccc(C(N)=O)c1F",
"reactionStepId": "sa_10007f9348399a9c97c4ce94",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20030114666A1;2058;80503\",\"rsmi\":\"C[N:10](C)C=O.O[C:9]([c:8]1[cH:7][cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[c:12]1[F:13])=[O:11]>ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([C:9]([NH2:10])=[O:11])[c:12]1[F:13]\"},\"mapped_reaction_smiles\":\"C[N:10](C)C=O.O[C:9]([c:8]1[cH:7][cH:6][c:4]([F:5])[c:3]([O:2][CH3:1])[c:12]1[F:13])=[O:11]>ClCCl.O=C(Cl)C(=O)Cl>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([C:9]([NH2:10])=[O:11])[c:12]1[F:13]\"}",
"reactionStep": {
"id": "sa_10007f9348399a9c97c4ce94",
"reactionHash": "88b3e212aa26a667a724f40c8fad8341bad77bdb71376070e3d90334ccbefae2"
},
"children": [
{
"id": "9039",
"routeId": "sa_fe5495d9d1e9c07c1a33140e",
"moleculeId": "sa_97964561dc72ef7921276f42",
"parentId": "9038",
"isLeaf": true,
"molecule": {
"id": "sa_97964561dc72ef7921276f42",
"inchikey": "KWLIGHXPUYUTBH-UHFFFAOYSA-N",
"smiles": "COc1c(F)ccc(C(=O)O)c1F"
},
"smiles": "COc1c(F)ccc(C(=O)O)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9040",
"routeId": "sa_fe5495d9d1e9c07c1a33140e",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "9038",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}