Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1
InChiKey
OSQWRZICKAOBFA-NSHDSACASA-N
Route Signature
2000d04c917d2a45412b267dc2210392fa3901ce7d3923fd408853780e22d1de
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_7a2673f42dc02cdc33a1321f",
"signature": "2000d04c917d2a45412b267dc2210392fa3901ce7d3923fd408853780e22d1de",
"contentHash": "b6e6a0f40df4ff61fd3dffd56c9a140569a04829e2d334c9e1e50d1ceeb1d0cf",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_070f5c255b2cad5df2d072ca",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05135",
"moleculeId": "sa_94933a0bb45dfad2a5688524",
"smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_94933a0bb45dfad2a5688524",
"inchikey": "OSQWRZICKAOBFA-NSHDSACASA-N",
"smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11353",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_94933a0bb45dfad2a5688524",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_94933a0bb45dfad2a5688524",
"inchikey": "OSQWRZICKAOBFA-NSHDSACASA-N",
"smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1"
},
"smiles": "CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)O)C(C)C)cs1",
"reactionStepId": "sa_024384575cbed820940d597e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06667404B2;;631643\",\"rsmi\":\"C[O:16][C:14]([C@@H:13]([NH:12][C:10]([N:8]([CH2:7][c:6]1[n:5][c:4]([CH:2]([CH3:1])[CH3:3])[s:21][cH:20]1)[CH3:9])=[O:11])[CH:17]([CH3:18])[CH3:19])=[O:15]>C1CCOC1.Cl.O>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([CH2:7][N:8]([CH3:9])[C:10](=[O:11])[NH:12][C@H:13]([C:14](=[O:15])[OH:16])[CH:17]([CH3:18])[CH3:19])[cH:20][s:21]1\"},\"mapped_reaction_smiles\":\"C[O:16][C:14]([C@@H:13]([NH:12][C:10]([N:8]([CH2:7][c:6]1[n:5][c:4]([CH:2]([CH3:1])[CH3:3])[s:21][cH:20]1)[CH3:9])=[O:11])[CH:17]([CH3:18])[CH3:19])=[O:15]>C1CCOC1.Cl.O>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([CH2:7][N:8]([CH3:9])[C:10](=[O:11])[NH:12][C@H:13]([C:14](=[O:15])[OH:16])[CH:17]([CH3:18])[CH3:19])[cH:20][s:21]1\"}",
"reactionStep": {
"id": "sa_024384575cbed820940d597e",
"reactionHash": "122f14154622a5973fab339e48c29d45510fe701196022e6b7fd5854c2ff05fc"
},
"children": [
{
"id": "11354",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_c6765cbdbc0e47087b3f3b95",
"parentId": "11353",
"isLeaf": false,
"molecule": {
"id": "sa_c6765cbdbc0e47087b3f3b95",
"inchikey": "WMOQPDKCUZISQT-LBPRGKRZSA-N",
"smiles": "COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C"
},
"smiles": "COC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C",
"reactionStepId": "sa_cafd1287ace57d9a65486a3d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06667404B2;;631581\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:7]([NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH:20]([CH3:21])[CH3:22])=[O:8])cc1.[NH:9]([CH3:10])[CH2:11][c:12]1[cH:13][s:14][c:15]([CH:16]([CH3:17])[CH3:18])[n:19]1>C1CCOC1.CCN(CC)CC.CN(C)c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[N:9]([CH3:10])[CH2:11][c:12]1[cH:13][s:14][c:15]([CH:16]([CH3:17])[CH3:18])[n:19]1)[CH:20]([CH3:21])[CH3:22]\"},\"mapped_reaction_smiles\":\"O=[N+]([O-])c1ccc(O[C:7]([NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH:20]([CH3:21])[CH3:22])=[O:8])cc1.[NH:9]([CH3:10])[CH2:11][c:12]1[cH:13][s:14][c:15]([CH:16]([CH3:17])[CH3:18])[n:19]1>C1CCOC1.CCN(CC)CC.CN(C)c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[N:9]([CH3:10])[CH2:11][c:12]1[cH:13][s:14][c:15]([CH:16]([CH3:17])[CH3:18])[n:19]1)[CH:20]([CH3:21])[CH3:22]\"}",
"reactionStep": {
"id": "sa_cafd1287ace57d9a65486a3d",
"reactionHash": "e57ee524d21be0864a78fde8b1a8d7defe759788611dc2f6491d86b1375226d7"
},
"children": [
{
"id": "11355",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_fdfc3fd80da6f8da20b79ade",
"parentId": "11354",
"isLeaf": false,
"molecule": {
"id": "sa_fdfc3fd80da6f8da20b79ade",
"inchikey": "HMDFMFXSUVWFSQ-NSHDSACASA-N",
"smiles": "COC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C"
},
"smiles": "COC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C",
"reactionStepId": "sa_a664b0346aa0a595500ffa3a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06667404B2;;631580\",\"rsmi\":\"Cl[C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH:19]([CH3:20])[CH3:21]>CN1CCOCC1.Cl.ClCCl>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1)[CH:19]([CH3:20])[CH3:21]\"},\"mapped_reaction_smiles\":\"Cl[C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH:19]([CH3:20])[CH3:21]>CN1CCOCC1.Cl.ClCCl>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[O:9][c:10]1[cH:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1)[CH:19]([CH3:20])[CH3:21]\"}",
"reactionStep": {
"id": "sa_a664b0346aa0a595500ffa3a",
"reactionHash": "67f924431cc1d968f549945490502a34e67fa41f931cc73aa07132ba0b5684fd"
},
"children": [
{
"id": "11356",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_3ab94580ddc01f27d6ac27a0",
"parentId": "11355",
"isLeaf": true,
"molecule": {
"id": "sa_3ab94580ddc01f27d6ac27a0",
"inchikey": "CEMZBWPSKYISTN-YFKPBYRVSA-N",
"smiles": "COC(=O)[C@@H](N)C(C)C"
},
"smiles": "COC(=O)[C@@H](N)C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11357",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_3863ce290d49123db29a5643",
"parentId": "11355",
"isLeaf": true,
"molecule": {
"id": "sa_3863ce290d49123db29a5643",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11358",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_4a1b85cc4247cdf8f55fa3bc",
"parentId": "11354",
"isLeaf": false,
"molecule": {
"id": "sa_4a1b85cc4247cdf8f55fa3bc",
"inchikey": "HWSFABGWAXURNG-UHFFFAOYSA-N",
"smiles": "CNCc1csc(C(C)C)n1"
},
"smiles": "CNCc1csc(C(C)C)n1",
"reactionStepId": "sa_94ca6c7ae2bb02825a15aed4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06667404B2;;631579\",\"rsmi\":\"Cl[CH2:3][c:4]1[cH:5][s:6][c:7]([CH:8]([CH3:9])[CH3:10])[n:11]1.[CH3:1][NH2:2]>Cl.O>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][s:6][c:7]([CH:8]([CH3:9])[CH3:10])[n:11]1\"},\"mapped_reaction_smiles\":\"Cl[CH2:3][c:4]1[cH:5][s:6][c:7]([CH:8]([CH3:9])[CH3:10])[n:11]1.[CH3:1][NH2:2]>Cl.O>[CH3:1][NH:2][CH2:3][c:4]1[cH:5][s:6][c:7]([CH:8]([CH3:9])[CH3:10])[n:11]1\"}",
"reactionStep": {
"id": "sa_94ca6c7ae2bb02825a15aed4",
"reactionHash": "2b611362e2cb4a90788c292c54c00c6450036c8dda27186ee00e4bb4de977acb"
},
"children": [
{
"id": "11359",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "11358",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11360",
"routeId": "sa_7a2673f42dc02cdc33a1321f",
"moleculeId": "sa_dfc0f6ba739d7d7efebc142e",
"parentId": "11358",
"isLeaf": true,
"molecule": {
"id": "sa_dfc0f6ba739d7d7efebc142e",
"inchikey": "YGTDRZIMYRYHHD-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(CCl)cs1"
},
"smiles": "CC(C)c1nc(CCl)cs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}