Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1
InChiKey
UDDKYKRJPWPRMS-UHFFFAOYSA-N
Route Signature
d87223db85ab2f8766d0be6984cb4338bbf083f1227958f47abc0a3b084b029c
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6818287f717627ac88fde6bd",
"signature": "d87223db85ab2f8766d0be6984cb4338bbf083f1227958f47abc0a3b084b029c",
"contentHash": "352800b495ab5111db95d2bb2eb5bc15128561411d13121f3052785d1076565b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_991766c5c0f9d812d19aceb7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08816",
"moleculeId": "sa_b975957d8425652130ba6fca",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b975957d8425652130ba6fca",
"inchikey": "UDDKYKRJPWPRMS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8698",
"routeId": "sa_6818287f717627ac88fde6bd",
"moleculeId": "sa_b975957d8425652130ba6fca",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b975957d8425652130ba6fca",
"inchikey": "UDDKYKRJPWPRMS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1"
},
"smiles": "O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1",
"reactionStepId": "sa_dead1425010360829695cfa1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05034417;;234677\",\"rsmi\":\"CC[OH:3].N#[C:2][c:4]1[cH:5][c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]2)[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1.[OH2:1]>Cl.[Na+]>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]2)[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"CC[OH:3].N#[C:2][c:4]1[cH:5][c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]2)[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1.[OH2:1]>Cl.[Na+]>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([NH:7][c:8]2[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]2)[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_dead1425010360829695cfa1",
"reactionHash": "b5aa1417752c0386f0b284660324b63704bddeac16836ad42285e9ed2bfc90c0"
},
"children": [
{
"id": "8699",
"routeId": "sa_6818287f717627ac88fde6bd",
"moleculeId": "sa_0bc0e94cdee5be4c130b12ae",
"parentId": "8698",
"isLeaf": false,
"molecule": {
"id": "sa_0bc0e94cdee5be4c130b12ae",
"inchikey": "HOMGDBSEVARSMI-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1"
},
"smiles": "N#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1",
"reactionStepId": "sa_2d4b1f21485c7204177cb3b9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05034417;;234674\",\"rsmi\":\"Cl[c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:20][cH:19][c:15]1[N+:16](=[O:17])[O-:18].[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1>CCOC(C)=O.O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[c:5]1[cH:4][c:3]([C:2]#[N:1])[cH:20][cH:19][c:15]1[N+:16](=[O:17])[O-:18].[NH2:6][c:7]1[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]1>CCOC(C)=O.O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[cH:4][c:5]([NH:6][c:7]2[c:8]([F:9])[cH:10][c:11]([F:12])[cH:13][cH:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_2d4b1f21485c7204177cb3b9",
"reactionHash": "4bb24347ab458317943fdbfc6084b540616e5687a70ad60ba6d9e25d389ce0ea"
},
"children": [
{
"id": "8700",
"routeId": "sa_6818287f717627ac88fde6bd",
"moleculeId": "sa_49f19a8a4ede7c22f0d85495",
"parentId": "8699",
"isLeaf": true,
"molecule": {
"id": "sa_49f19a8a4ede7c22f0d85495",
"inchikey": "CEPCPXLLFXPZGW-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cc1F"
},
"smiles": "Nc1ccc(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8701",
"routeId": "sa_6818287f717627ac88fde6bd",
"moleculeId": "sa_e885b4f2f9e942d88d26c332",
"parentId": "8699",
"isLeaf": true,
"molecule": {
"id": "sa_e885b4f2f9e942d88d26c332",
"inchikey": "PAIMPYHIOHKXAT-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc([N+](=O)[O-])c(Cl)c1"
},
"smiles": "N#Cc1ccc([N+](=O)[O-])c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8702",
"routeId": "sa_6818287f717627ac88fde6bd",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "8698",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8703",
"routeId": "sa_6818287f717627ac88fde6bd",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "8698",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}