Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNCC1OCc2c(F)cc(Br)cc2O1
InChiKey
KQTUBSCUDYMUNH-UHFFFAOYSA-N
Route Signature
35a219298827679bb3959552b145d8364c249d7bad0cd52a36d4a80cdf4dc5d3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bfd72baff81ce4b7b3c1cb89",
"signature": "35a219298827679bb3959552b145d8364c249d7bad0cd52a36d4a80cdf4dc5d3",
"contentHash": "734edb0ea212e2edff52ba69d1fad4855e24044e586343f16cd66a3ae5951578",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b8ccf426b141b59e54adcd6d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05957",
"moleculeId": "sa_7eaacf81ba920801f0e92a93",
"smiles": "CCCNCC1OCc2c(F)cc(Br)cc2O1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7eaacf81ba920801f0e92a93",
"inchikey": "KQTUBSCUDYMUNH-UHFFFAOYSA-N",
"smiles": "CCCNCC1OCc2c(F)cc(Br)cc2O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7870",
"routeId": "sa_bfd72baff81ce4b7b3c1cb89",
"moleculeId": "sa_7eaacf81ba920801f0e92a93",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7eaacf81ba920801f0e92a93",
"inchikey": "KQTUBSCUDYMUNH-UHFFFAOYSA-N",
"smiles": "CCCNCC1OCc2c(F)cc(Br)cc2O1"
},
"smiles": "CCCNCC1OCc2c(F)cc(Br)cc2O1",
"reactionStepId": "sa_074891a54be2942f3446fe92",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08492372B2;0262;1344716\",\"rsmi\":\"Br[CH2:5][CH:6]1[O:7][CH2:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[F:16])[O:17]1.[CH3:1][CH2:2][CH2:3][NH2:4]>CCO>[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[O:7][CH2:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[F:16])[O:17]1\"},\"mapped_reaction_smiles\":\"Br[CH2:5][CH:6]1[O:7][CH2:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[F:16])[O:17]1.[CH3:1][CH2:2][CH2:3][NH2:4]>CCO>[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[O:7][CH2:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[F:16])[O:17]1\"}",
"reactionStep": {
"id": "sa_074891a54be2942f3446fe92",
"reactionHash": "962dc3a64bd0a3cd4020e74d296a5890db3768560f26203620385dbe760b3eab"
},
"children": [
{
"id": "7871",
"routeId": "sa_bfd72baff81ce4b7b3c1cb89",
"moleculeId": "sa_f9a3cf52309bb3c63950953c",
"parentId": "7870",
"isLeaf": false,
"molecule": {
"id": "sa_f9a3cf52309bb3c63950953c",
"inchikey": "LRLBOLBRQQFIGP-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)cc2c1COC(CBr)O2"
},
"smiles": "Fc1cc(Br)cc2c1COC(CBr)O2",
"reactionStepId": "sa_5959388778e013b1d351183d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08492372B2;0321;1344768\",\"rsmi\":\"CO[CH:11](OC)[CH2:12][Br:13].[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([OH:14])[c:8]1[CH2:9][OH:10]>C1CCOC1.O=S(=O)(O)O>[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]2[c:8]1[CH2:9][O:10][CH:11]([CH2:12][Br:13])[O:14]2\"},\"mapped_reaction_smiles\":\"CO[CH:11](OC)[CH2:12][Br:13].[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([OH:14])[c:8]1[CH2:9][OH:10]>C1CCOC1.O=S(=O)(O)O>[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]2[c:8]1[CH2:9][O:10][CH:11]([CH2:12][Br:13])[O:14]2\"}",
"reactionStep": {
"id": "sa_5959388778e013b1d351183d",
"reactionHash": "78e0654927bc73cf9de88f3cfeef6b59d9bcc2fedf7bbccc9d9d6643799cfe48"
},
"children": [
{
"id": "7872",
"routeId": "sa_bfd72baff81ce4b7b3c1cb89",
"moleculeId": "sa_644945f4cd5428f1d760b68c",
"parentId": "7871",
"isLeaf": true,
"molecule": {
"id": "sa_644945f4cd5428f1d760b68c",
"inchikey": "FUSFWUFSEJXMRQ-UHFFFAOYSA-N",
"smiles": "COC(CBr)OC"
},
"smiles": "COC(CBr)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7873",
"routeId": "sa_bfd72baff81ce4b7b3c1cb89",
"moleculeId": "sa_9bcf90278195cf28dfee73ec",
"parentId": "7871",
"isLeaf": false,
"molecule": {
"id": "sa_9bcf90278195cf28dfee73ec",
"inchikey": "JCWYYUNTHVZSPF-UHFFFAOYSA-N",
"smiles": "OCc1c(O)cc(Br)cc1F"
},
"smiles": "OCc1c(O)cc(Br)cc1F",
"reactionStepId": "sa_f80f8541d0205818781d5dda",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08492372B2;0320;1344767\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[c:4]([OH:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[F:11]>C1CCOC1>[OH:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[F:11]\"},\"mapped_reaction_smiles\":\"C[O:1][C:2](=O)[c:3]1[c:4]([OH:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[F:11]>C1CCOC1>[OH:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[F:11]\"}",
"reactionStep": {
"id": "sa_f80f8541d0205818781d5dda",
"reactionHash": "fc48301df2592f7bcecc1a0cc01194e2f052f179c5d8fa4d98c697ed8492b5de"
},
"children": [
{
"id": "7874",
"routeId": "sa_bfd72baff81ce4b7b3c1cb89",
"moleculeId": "sa_4575b8322cbac44404de3ceb",
"parentId": "7873",
"isLeaf": true,
"molecule": {
"id": "sa_4575b8322cbac44404de3ceb",
"inchikey": "QXWLOFCMJIYTHD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(O)cc(Br)cc1F"
},
"smiles": "COC(=O)c1c(O)cc(Br)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "7875",
"routeId": "sa_bfd72baff81ce4b7b3c1cb89",
"moleculeId": "sa_b6b471744faa5afbe0aae36c",
"parentId": "7870",
"isLeaf": true,
"molecule": {
"id": "sa_b6b471744faa5afbe0aae36c",
"inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N",
"smiles": "CCCN"
},
"smiles": "CCCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}