Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CCOc1cccc(F)c1CCC
InChiKey
UNWBWVFXBPQWER-UHFFFAOYSA-N
Route Signature
58b9b83eb1d94781331a578a7b1d286a2c9de207a81459bd95723e802689c244
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1657f1484b1b460c16762fd3",
"signature": "58b9b83eb1d94781331a578a7b1d286a2c9de207a81459bd95723e802689c244",
"contentHash": "d2415853a70b3fda5d853e199ef9f8a8b769a0034998c786e7463094c3302735",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_0bb3d870268c896ff9ea1b4c",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-03964",
"moleculeId": "sa_07364138ade6f3a3a9643313",
"smiles": "C#CCOc1cccc(F)c1CCC",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_07364138ade6f3a3a9643313",
"inchikey": "UNWBWVFXBPQWER-UHFFFAOYSA-N",
"smiles": "C#CCOc1cccc(F)c1CCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7075",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_07364138ade6f3a3a9643313",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_07364138ade6f3a3a9643313",
"inchikey": "UNWBWVFXBPQWER-UHFFFAOYSA-N",
"smiles": "C#CCOc1cccc(F)c1CCC"
},
"smiles": "C#CCOc1cccc(F)c1CCC",
"reactionStepId": "sa_719119a3b83f14c6c4eb621e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05955495;;447595\",\"rsmi\":\"Br[CH2:3][C:2]#[CH:1].[OH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([F:10])[c:11]1[CH2:12][CH2:13][CH3:14]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([F:10])[c:11]1[CH2:12][CH2:13][CH3:14]\"},\"mapped_reaction_smiles\":\"Br[CH2:3][C:2]#[CH:1].[OH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([F:10])[c:11]1[CH2:12][CH2:13][CH3:14]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([F:10])[c:11]1[CH2:12][CH2:13][CH3:14]\"}",
"reactionStep": {
"id": "sa_719119a3b83f14c6c4eb621e",
"reactionHash": "0131d06c6c933e827c9bc1e2248b90902bf5e517861624ec0d55865d6672e823"
},
"children": [
{
"id": "7076",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_c38086a0aaaf92637f7c205d",
"parentId": "7075",
"isLeaf": false,
"molecule": {
"id": "sa_c38086a0aaaf92637f7c205d",
"inchikey": "LHPYMSGNLSRKME-UHFFFAOYSA-N",
"smiles": "CCCc1c(O)cccc1F"
},
"smiles": "CCCc1c(O)cccc1F",
"reactionStepId": "sa_856747e33b03d75ed3fee1b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05955495;;447594\",\"rsmi\":\"C[O:6][c:5]1[c:4]([CH2:3][CH2:2][CH3:1])[c:10]([F:11])[cH:9][cH:8][cH:7]1>BrB(Br)Br.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][cH:9][c:10]1[F:11]\"},\"mapped_reaction_smiles\":\"C[O:6][c:5]1[c:4]([CH2:3][CH2:2][CH3:1])[c:10]([F:11])[cH:9][cH:8][cH:7]1>BrB(Br)Br.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][cH:9][c:10]1[F:11]\"}",
"reactionStep": {
"id": "sa_856747e33b03d75ed3fee1b3",
"reactionHash": "158906de3333c67b76e870c2f677c46303a37623a87cd3ad0a3a8f0a383bce05"
},
"children": [
{
"id": "7077",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_8c4b2cdbd65dfbaa7143a91c",
"parentId": "7076",
"isLeaf": false,
"molecule": {
"id": "sa_8c4b2cdbd65dfbaa7143a91c",
"inchikey": "QUPYRVLRFSAGTK-UHFFFAOYSA-N",
"smiles": "CCCc1c(F)cccc1OC"
},
"smiles": "CCCc1c(F)cccc1OC",
"reactionStepId": "sa_53e1daed2629ed1a09ec85d8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05955495;;447593\",\"rsmi\":\"O[CH:3]([CH2:2][CH3:1])[c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[O:11][CH3:12]>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[O:11][CH3:12]\"},\"mapped_reaction_smiles\":\"O[CH:3]([CH2:2][CH3:1])[c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[O:11][CH3:12]>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[O:11][CH3:12]\"}",
"reactionStep": {
"id": "sa_53e1daed2629ed1a09ec85d8",
"reactionHash": "04f949016d653ae0ea1b571c447d8fc7c79be0a51a14b27e960b6986679a903b"
},
"children": [
{
"id": "7078",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_c597b16dac299329d9392f5b",
"parentId": "7077",
"isLeaf": false,
"molecule": {
"id": "sa_c597b16dac299329d9392f5b",
"inchikey": "RIOJENXKZOSZGM-UHFFFAOYSA-N",
"smiles": "CCC(O)c1c(F)cccc1OC"
},
"smiles": "CCC(O)c1c(F)cccc1OC",
"reactionStepId": "sa_e8d1fc20ac492792e221f47e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05955495;;447592\",\"rsmi\":\"[CH3:1][CH2:2][CH:3]=[O:4].[cH:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]>C1CCOC1.CCCCCC.Cl.[Li]CCCC>[CH3:1][CH2:2][CH:3]([OH:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][CH:3]=[O:4].[cH:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]>C1CCOC1.CCCCCC.Cl.[Li]CCCC>[CH3:1][CH2:2][CH:3]([OH:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]\"}",
"reactionStep": {
"id": "sa_e8d1fc20ac492792e221f47e",
"reactionHash": "02f1b36175d1f2b3ee70221d0e5b810179090f05a8e346028cc22bf0b2eb5f3b"
},
"children": [
{
"id": "7079",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_121640b17fb20cf85b02e094",
"parentId": "7078",
"isLeaf": true,
"molecule": {
"id": "sa_121640b17fb20cf85b02e094",
"inchikey": "MFJNOXOAIFNSBX-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1"
},
"smiles": "COc1cccc(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7080",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_8359fc232f5466a858c8af4e",
"parentId": "7078",
"isLeaf": true,
"molecule": {
"id": "sa_8359fc232f5466a858c8af4e",
"inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N",
"smiles": "CCC=O"
},
"smiles": "CCC=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "7081",
"routeId": "sa_1657f1484b1b460c16762fd3",
"moleculeId": "sa_526e007c7cbf0bdfa2a60690",
"parentId": "7075",
"isLeaf": true,
"molecule": {
"id": "sa_526e007c7cbf0bdfa2a60690",
"inchikey": "YORCIIVHUBAYBQ-UHFFFAOYSA-N",
"smiles": "C#CCBr"
},
"smiles": "C#CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}