Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1
InChiKey
OYKRRHDPGCNYMY-UHFFFAOYSA-N
Route Signature
5df05409f6606d8a21684065c4036b664772298a5c83fed18946aa1a259d1eda
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7b5876665658b490a13827d9",
"signature": "5df05409f6606d8a21684065c4036b664772298a5c83fed18946aa1a259d1eda",
"contentHash": "f6b248f104c9193d52273fff60039e93722ae596c00fa834ecfdfeb2d4138a3b",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_cb26b5b50910282b06832f3d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08709",
"moleculeId": "sa_58f77d885b424a93a67a268f",
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_58f77d885b424a93a67a268f",
"inchikey": "OYKRRHDPGCNYMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "8650",
"routeId": "sa_7b5876665658b490a13827d9",
"moleculeId": "sa_58f77d885b424a93a67a268f",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_58f77d885b424a93a67a268f",
"inchikey": "OYKRRHDPGCNYMY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)OCc2ccc(F)c(Cl)c2)cc1",
"reactionStepId": "sa_a166442a69c247d2145765f3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05314900;;295310\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:20][cH:19]1)(=[O:7])=[O:8].[OH:9][CH2:10][c:11]1[cH:12][c:13]([Cl:14])[c:15]([F:16])[cH:17][cH:18]1>C1CCOC1.Cl.[HH].[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][c:11]2[cH:12][c:13]([Cl:14])[c:15]([F:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:20][cH:19]1)(=[O:7])=[O:8].[OH:9][CH2:10][c:11]1[cH:12][c:13]([Cl:14])[c:15]([F:16])[cH:17][cH:18]1>C1CCOC1.Cl.[HH].[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][c:11]2[cH:12][c:13]([Cl:14])[c:15]([F:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_a166442a69c247d2145765f3",
"reactionHash": "eb7fff08e0004dda05d13d3e190695a59f7e692212bfd3769134d1bbaf29b434"
},
"children": [
{
"id": "8651",
"routeId": "sa_7b5876665658b490a13827d9",
"moleculeId": "sa_a8f13ebe2899fa9666d6014f",
"parentId": "8650",
"isLeaf": false,
"molecule": {
"id": "sa_a8f13ebe2899fa9666d6014f",
"inchikey": "KRQHBUXUXOPOON-UHFFFAOYSA-N",
"smiles": "OCc1ccc(F)c(Cl)c1"
},
"smiles": "OCc1ccc(F)c(Cl)c1",
"reactionStepId": "sa_d6f0e277eeac35f37dac486f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05314900;;295309\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([Cl:6])[c:7]([F:8])[cH:9][cH:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([F:8])[cH:9][cH:10]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:3]1[cH:4][c:5]([Cl:6])[c:7]([F:8])[cH:9][cH:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]([Cl:6])[c:7]([F:8])[cH:9][cH:10]1\"}",
"reactionStep": {
"id": "sa_d6f0e277eeac35f37dac486f",
"reactionHash": "6141decdc6d07fee4b479469c1102d165c6ef6397dd6d8dc86688b6efa508f44"
},
"children": [
{
"id": "8652",
"routeId": "sa_7b5876665658b490a13827d9",
"moleculeId": "sa_b86cca0618ebb1df723faa13",
"parentId": "8651",
"isLeaf": true,
"molecule": {
"id": "sa_b86cca0618ebb1df723faa13",
"inchikey": "PKTSBFXIHLYGEY-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c(Cl)c1"
},
"smiles": "O=C(O)c1ccc(F)c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8653",
"routeId": "sa_7b5876665658b490a13827d9",
"moleculeId": "sa_28189ad2d33238c7f987ecf5",
"parentId": "8650",
"isLeaf": true,
"molecule": {
"id": "sa_28189ad2d33238c7f987ecf5",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}