Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1
InChiKey
MIHYMSQLSRPNFK-UHFFFAOYSA-N
Route Signature
99f94face56ea21534a14d15d0d1c868eebfbce543f275e978135a4f1a780f51
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a79b37b598d10ca21a35c503",
"signature": "99f94face56ea21534a14d15d0d1c868eebfbce543f275e978135a4f1a780f51",
"contentHash": "8840f5b0685d8a70e90daa1992734899ebaab1fb8ebb31e86994c3abb20c1f45",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_da4515392ec6af30a7d00c04",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09697",
"moleculeId": "sa_ea6f49248fe7e44f005b84bc",
"smiles": "NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ea6f49248fe7e44f005b84bc",
"inchikey": "MIHYMSQLSRPNFK-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9075",
"routeId": "sa_a79b37b598d10ca21a35c503",
"moleculeId": "sa_ea6f49248fe7e44f005b84bc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ea6f49248fe7e44f005b84bc",
"inchikey": "MIHYMSQLSRPNFK-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1"
},
"smiles": "NS(=O)(=O)c1cccc(C#CCOCCCCCCCBr)c1",
"reactionStepId": "sa_55e1967ef9d7dd9d5e2c0db6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070004807A1;0441;420838\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:22][cH:21][cH:20]1.[CH:8]#[C:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19]>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8]#[C:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19])[cH:20][cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[c:7]1[cH:6][c:5]([S:2]([NH2:1])(=[O:3])=[O:4])[cH:22][cH:21][cH:20]1.[CH:8]#[C:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19]>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[NH2:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8]#[C:9][CH2:10][O:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][Br:19])[cH:20][cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_55e1967ef9d7dd9d5e2c0db6",
"reactionHash": "a2128d37eb08932678ebf82d5dfef1d55a269cb1608b1f60881f858b8c95e09c"
},
"children": [
{
"id": "9076",
"routeId": "sa_a79b37b598d10ca21a35c503",
"moleculeId": "sa_b3514e34a83f3fc00256d125",
"parentId": "9075",
"isLeaf": false,
"molecule": {
"id": "sa_b3514e34a83f3fc00256d125",
"inchikey": "JKXNGBZGOIOKLW-UHFFFAOYSA-N",
"smiles": "C#CCOCCCCCCCBr"
},
"smiles": "C#CCOCCCCCCCBr",
"reactionStepId": "sa_f703cbd0c546d3ee372c1c89",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070004807A1;0439;420837\",\"rsmi\":\"Br[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12].[CH:1]#[C:2][CH2:3][OH:4]>CCCC[N+](CCCC)(CCCC)CCCC.CCOCC.O.Br.[Na+].O>[CH:1]#[C:2][CH2:3][O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12]\"},\"mapped_reaction_smiles\":\"Br[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12].[CH:1]#[C:2][CH2:3][OH:4]>CCCC[N+](CCCC)(CCCC)CCCC.CCOCC.O.Br.[Na+].O>[CH:1]#[C:2][CH2:3][O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Br:12]\"}",
"reactionStep": {
"id": "sa_f703cbd0c546d3ee372c1c89",
"reactionHash": "1d2f237131935451e478aa40a6253841ef513d022184bb71caff0871e5bcf352"
},
"children": [
{
"id": "9077",
"routeId": "sa_a79b37b598d10ca21a35c503",
"moleculeId": "sa_78fd48042fb5af8efe6b6682",
"parentId": "9076",
"isLeaf": true,
"molecule": {
"id": "sa_78fd48042fb5af8efe6b6682",
"inchikey": "LVWSZGCVEZRFBT-UHFFFAOYSA-N",
"smiles": "BrCCCCCCCBr"
},
"smiles": "BrCCCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "9078",
"routeId": "sa_a79b37b598d10ca21a35c503",
"moleculeId": "sa_c58a4b616256a73ac49fb169",
"parentId": "9076",
"isLeaf": true,
"molecule": {
"id": "sa_c58a4b616256a73ac49fb169",
"inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
"smiles": "C#CCO"
},
"smiles": "C#CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "9079",
"routeId": "sa_a79b37b598d10ca21a35c503",
"moleculeId": "sa_1224509eb4cf185c4bc49538",
"parentId": "9075",
"isLeaf": true,
"molecule": {
"id": "sa_1224509eb4cf185c4bc49538",
"inchikey": "MUBJNMWVQGHHLG-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)c1cccc(Br)c1"
},
"smiles": "NS(=O)(=O)c1cccc(Br)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}