Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1
InChiKey
HTSJFBCHSBICTK-XYOKQWHBSA-N
Route Signature
256a366938a9300336b3943f57a6eb95f8c71e5ab57be542f2cc531e5a9c3298
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_4e0d835a0da48fd54c6fe6a7",
"signature": "256a366938a9300336b3943f57a6eb95f8c71e5ab57be542f2cc531e5a9c3298",
"contentHash": "a20a91b4f1de7cd12b861fa66c00646c9f529ff77c79debbe3e8da4947e46905",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_c9aa9ca1aa99e9ef021977c2",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-04244",
"moleculeId": "sa_44760f18d8d8b43ec1ae35b9",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_44760f18d8d8b43ec1ae35b9",
"inchikey": "HTSJFBCHSBICTK-XYOKQWHBSA-N",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11193",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_44760f18d8d8b43ec1ae35b9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_44760f18d8d8b43ec1ae35b9",
"inchikey": "HTSJFBCHSBICTK-XYOKQWHBSA-N",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1"
},
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(Cl)c(F)c3)n2)cc1",
"reactionStepId": "sa_dc15dc2761286761ca7a7561",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040242659A1;0491;209253\",\"rsmi\":\"Cl[CH2:20][c:21]1[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]2[cH:28][c:29]([F:30])[c:31]([Cl:32])[cH:33][cH:34]2)[n:35]1.[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:36][cH:37]1>[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]3[cH:28][c:29]([F:30])[c:31]([Cl:32])[cH:33][cH:34]3)[n:35]2)[cH:36][cH:37]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:20][c:21]1[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]2[cH:28][c:29]([F:30])[c:31]([Cl:32])[cH:33][cH:34]2)[n:35]1.[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:36][cH:37]1>[HH].[Na+]>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]2[cH:22][o:23][c:24](/[CH:25]=[CH:26]/[c:27]3[cH:28][c:29]([F:30])[c:31]([Cl:32])[cH:33][cH:34]3)[n:35]2)[cH:36][cH:37]1\"}",
"reactionStep": {
"id": "sa_dc15dc2761286761ca7a7561",
"reactionHash": "474cd5d243494b8a18a3e3ea952e53310148d569495f67d0603fb283380aa755"
},
"children": [
{
"id": "11194",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_284dc57d883ec59a4f8ea961",
"parentId": "11193",
"isLeaf": false,
"molecule": {
"id": "sa_284dc57d883ec59a4f8ea961",
"inchikey": "RUNSXGULWBZLQQ-DUXPYHPUSA-N",
"smiles": "Fc1cc(/C=C/c2nc(CCl)co2)ccc1Cl"
},
"smiles": "Fc1cc(/C=C/c2nc(CCl)co2)ccc1Cl",
"reactionStepId": "sa_e6eb863ecc47f13b4aa0cfdd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040242659A1;0335;209221\",\"rsmi\":\"O=[C:12]([CH2:13][Cl:14])[CH2:15]Cl.[F:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7](/[CH:8]=[CH:9]/[C:10]([NH2:11])=[O:16])[cH:17]1>>[F:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7](/[CH:8]=[CH:9]/[c:10]2[n:11][c:12]([CH2:13][Cl:14])[cH:15][o:16]2)[cH:17]1\"},\"mapped_reaction_smiles\":\"O=[C:12]([CH2:13][Cl:14])[CH2:15]Cl.[F:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7](/[CH:8]=[CH:9]/[C:10]([NH2:11])=[O:16])[cH:17]1>>[F:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7](/[CH:8]=[CH:9]/[c:10]2[n:11][c:12]([CH2:13][Cl:14])[cH:15][o:16]2)[cH:17]1\"}",
"reactionStep": {
"id": "sa_e6eb863ecc47f13b4aa0cfdd",
"reactionHash": "384793371048fed7f1f46277a5dcf814908d0c6da0b6dfc7124d5e6a5e789be4"
},
"children": [
{
"id": "11195",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_667f2a3238e87f74f2a02360",
"parentId": "11194",
"isLeaf": true,
"molecule": {
"id": "sa_667f2a3238e87f74f2a02360",
"inchikey": "JLWGXKHMXARXLS-DUXPYHPUSA-N",
"smiles": "NC(=O)/C=C/c1ccc(Cl)c(F)c1"
},
"smiles": "NC(=O)/C=C/c1ccc(Cl)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11196",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_1813f853c602aa1908730623",
"parentId": "11194",
"isLeaf": true,
"molecule": {
"id": "sa_1813f853c602aa1908730623",
"inchikey": "SUNMBRGCANLOEG-UHFFFAOYSA-N",
"smiles": "O=C(CCl)CCl"
},
"smiles": "O=C(CCl)CCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11197",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_85eb8eaa912be9faeca172c9",
"parentId": "11193",
"isLeaf": false,
"molecule": {
"id": "sa_85eb8eaa912be9faeca172c9",
"inchikey": "WYVRPWXXMIPOGK-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(O)cc1"
},
"smiles": "CS(=O)(=O)Cc1nccn1CCCCc1ccc(O)cc1",
"reactionStepId": "sa_6129123a0aa981d89b097faa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040242659A1;0331;209220\",\"rsmi\":\"[CH3:1][S:2][CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1.OS(O[OH:4])=[O:3]>CO.O.[K+].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"[CH3:1][S:2][CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1.OS(O[OH:4])=[O:3]>CO.O.[K+].[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[CH2:5][c:6]1[n:7][cH:8][cH:9][n:10]1[CH2:11][CH2:12][CH2:13][CH2:14][c:15]1[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_6129123a0aa981d89b097faa",
"reactionHash": "1b5dedef4eb45fbf1c340611dcf8ef6557038db6153b39f0612b26de302cb24d"
},
"children": [
{
"id": "11198",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_70308638e4d2eecd51a9d3c5",
"parentId": "11197",
"isLeaf": true,
"molecule": {
"id": "sa_70308638e4d2eecd51a9d3c5",
"inchikey": "ANLGGFYYRQNXNP-UHFFFAOYSA-N",
"smiles": "CSCc1nccn1CCCCc1ccc(O)cc1"
},
"smiles": "CSCc1nccn1CCCCc1ccc(O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11199",
"routeId": "sa_4e0d835a0da48fd54c6fe6a7",
"moleculeId": "sa_772e3d6f4278e1cff6cf430d",
"parentId": "11197",
"isLeaf": true,
"molecule": {
"id": "sa_772e3d6f4278e1cff6cf430d",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"smiles": "O=S(O)OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}