Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1
InChiKey
AWYQYXFFQDATDI-BGERDNNASA-N
Route Signature
91f934418f61bef37c54d40a285f0246f6cdac200a69b88be02af28c4c502bbf
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_99bc7688133b156bb60ebcb8",
"signature": "91f934418f61bef37c54d40a285f0246f6cdac200a69b88be02af28c4c502bbf",
"contentHash": "7132c9cf58b3976cc3482dd75ff54bd5fefaa5a5e0b5a1c841d8268a353b6b2a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_44eb54b80f83df18365246dd",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04150",
"moleculeId": "sa_731a1af0eadda239229a770b",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_731a1af0eadda239229a770b",
"inchikey": "AWYQYXFFQDATDI-BGERDNNASA-N",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15394",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_731a1af0eadda239229a770b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_731a1af0eadda239229a770b",
"inchikey": "AWYQYXFFQDATDI-BGERDNNASA-N",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1"
},
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C(O)CNCc1ccccc1",
"reactionStepId": "sa_a49b6001c82dd946babab120",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841067;;194658\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]1[O:18][CH2:19]1.[NH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>CCOCC>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]([OH:18])[CH2:19][NH:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]1[O:18][CH2:19]1.[NH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>CCOCC>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]([OH:18])[CH2:19][NH:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1\"}",
"reactionStep": {
"id": "sa_a49b6001c82dd946babab120",
"reactionHash": "63f555a7b51b452168acf8ae8d9db759e95df8ca58fef5409fc81fbbdd9727e4"
},
"children": [
{
"id": "15395",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_41a0ba4244a7f6dd825bccd8",
"parentId": "15394",
"isLeaf": false,
"molecule": {
"id": "sa_41a0ba4244a7f6dd825bccd8",
"inchikey": "BSMQSOVSXSDDBL-LSLKUGRBSA-N",
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C1CO1"
},
"smiles": "CC(C)C[C@H](NC(=O)OCc1ccccc1)C1CO1",
"reactionStepId": "sa_55eca890adde9f1e620b871a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841067;;194645\",\"rsmi\":\"O=C(O[OH:19])c1cccc(Cl)c1.[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]=[CH2:18]>ClC(Cl)Cl.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]1[CH2:18][O:19]1\"},\"mapped_reaction_smiles\":\"O=C(O[OH:19])c1cccc(Cl)c1.[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]=[CH2:18]>ClC(Cl)Cl.ClCCl>[CH3:1][CH:2]([CH3:3])[CH2:4][C@H:5]([NH:6][C:7](=[O:8])[O:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[CH:17]1[CH2:18][O:19]1\"}",
"reactionStep": {
"id": "sa_55eca890adde9f1e620b871a",
"reactionHash": "231d7dacfb95c8254c2204c84e8406ff1938a48ab5ae7e3c26134e3539f85107"
},
"children": [
{
"id": "15396",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_7de0617a05b51a91d4e3ac18",
"parentId": "15395",
"isLeaf": false,
"molecule": {
"id": "sa_7de0617a05b51a91d4e3ac18",
"inchikey": "KUWUTSWHSIKRBS-CQSZACIVSA-N",
"smiles": "C=C[C@H](CC(C)C)NC(=O)OCc1ccccc1"
},
"smiles": "C=C[C@H](CC(C)C)NC(=O)OCc1ccccc1",
"reactionStepId": "sa_753315bc1ecb9b83d3d27326",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04841067;;194644\",\"rsmi\":\"O=[CH:2][C@H:3]([CH2:4][CH:5]([CH3:6])[CH3:7])[NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>C1CCOC1.CCCCCC.Br.Cl.[Li]CCCC.N>[CH2:1]=[CH:2][C@H:3]([CH2:4][CH:5]([CH3:6])[CH3:7])[NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[CH:2][C@H:3]([CH2:4][CH:5]([CH3:6])[CH3:7])[NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>C1CCOC1.CCCCCC.Br.Cl.[Li]CCCC.N>[CH2:1]=[CH:2][C@H:3]([CH2:4][CH:5]([CH3:6])[CH3:7])[NH:8][C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_753315bc1ecb9b83d3d27326",
"reactionHash": "b20c50d799540f1c0eb5cf43d6118add6a842fcdc87bb73f3c541244fd106bd3"
},
"children": [
{
"id": "15397",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_5f0102bf553884ef57d1ca5c",
"parentId": "15396",
"isLeaf": true,
"molecule": {
"id": "sa_5f0102bf553884ef57d1ca5c",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15398",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_b0468f36367ca466f3c5383c",
"parentId": "15396",
"isLeaf": true,
"molecule": {
"id": "sa_b0468f36367ca466f3c5383c",
"inchikey": "SEWLQRPKYMZHDM-ZDUSSCGKSA-N",
"smiles": "CC(C)C[C@@H](C=O)NC(=O)OCc1ccccc1"
},
"smiles": "CC(C)C[C@@H](C=O)NC(=O)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15399",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "15395",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15400",
"routeId": "sa_99bc7688133b156bb60ebcb8",
"moleculeId": "sa_6b16c9b5e9c18df10e07c892",
"parentId": "15394",
"isLeaf": true,
"molecule": {
"id": "sa_6b16c9b5e9c18df10e07c892",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"smiles": "NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}