Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)[C@H](N)CC(=O)OC(C)(C)C
InChiKey
XFSAMWQWNJRSSF-ZCFIWIBFSA-N
Route Signature
3241e4db559ebd755a5bb6733c7941931d7ec0559e0063bf82de877dc6dff906
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_b71977e059f3ff5fac03a214",
"signature": "3241e4db559ebd755a5bb6733c7941931d7ec0559e0063bf82de877dc6dff906",
"contentHash": "67ecd90c8739b5314433b41ab11ba979cfd0d7221e73523e2b93f12599e27891",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_63042b62d335deb3d30db5a9",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08912",
"moleculeId": "sa_189f4ca8d8af010927a76e93",
"smiles": "CNC(=O)[C@H](N)CC(=O)OC(C)(C)C",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_189f4ca8d8af010927a76e93",
"inchikey": "XFSAMWQWNJRSSF-ZCFIWIBFSA-N",
"smiles": "CNC(=O)[C@H](N)CC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8727",
"routeId": "sa_b71977e059f3ff5fac03a214",
"moleculeId": "sa_189f4ca8d8af010927a76e93",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_189f4ca8d8af010927a76e93",
"inchikey": "XFSAMWQWNJRSSF-ZCFIWIBFSA-N",
"smiles": "CNC(=O)[C@H](N)CC(=O)OC(C)(C)C"
},
"smiles": "CNC(=O)[C@H](N)CC(=O)OC(C)(C)C",
"reactionStepId": "sa_46e6ca4e75a63d4546bfb65e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011527A1;0882;1637221\",\"rsmi\":\"O=C(OCC1c2ccccc2-c2ccccc21)[NH:6][C@@H:5]([C:3]([NH:2][CH3:1])=[O:4])[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14]>C1CCNCC1.ClCCl.c1ccc2c(c1)-c1ccccc1C2CN1CCCCC1>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([NH2:6])[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14]\"},\"mapped_reaction_smiles\":\"O=C(OCC1c2ccccc2-c2ccccc21)[NH:6][C@@H:5]([C:3]([NH:2][CH3:1])=[O:4])[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14]>C1CCNCC1.ClCCl.c1ccc2c(c1)-c1ccccc1C2CN1CCCCC1>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([NH2:6])[CH2:7][C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14]\"}",
"reactionStep": {
"id": "sa_46e6ca4e75a63d4546bfb65e",
"reactionHash": "64f7726c2baf053225ae6fb06451467eb1a2fcfefeeca654fa4d511ebeeb8588"
},
"children": [
{
"id": "8728",
"routeId": "sa_b71977e059f3ff5fac03a214",
"moleculeId": "sa_d6a157b688f4b4e499107a2f",
"parentId": "8727",
"isLeaf": false,
"molecule": {
"id": "sa_d6a157b688f4b4e499107a2f",
"inchikey": "OFSQJDYZHLZVLJ-HXUWFJFHSA-N",
"smiles": "CNC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21"
},
"smiles": "CNC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21",
"reactionStepId": "sa_eece9423dcc87d1997538dd7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150011527A1;0880;1637220\",\"rsmi\":\"O[C:3](=[O:4])[C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2.[CH3:1][NH2:2]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2\"},\"mapped_reaction_smiles\":\"O[C:3](=[O:4])[C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2.[CH3:1][NH2:2]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[NH:14][C:15](=[O:16])[O:17][CH2:18][CH:19]1[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2-[c:26]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2\"}",
"reactionStep": {
"id": "sa_eece9423dcc87d1997538dd7",
"reactionHash": "3765747af162dbf5efc5f706c70700d554965efb3d9abf81c58849c3cb75a3a1"
},
"children": [
{
"id": "8729",
"routeId": "sa_b71977e059f3ff5fac03a214",
"moleculeId": "sa_e00cdbb7fb9d3ecf114a19d3",
"parentId": "8728",
"isLeaf": true,
"molecule": {
"id": "sa_e00cdbb7fb9d3ecf114a19d3",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"smiles": "CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8730",
"routeId": "sa_b71977e059f3ff5fac03a214",
"moleculeId": "sa_3cdacbff0d753b02d84a04d9",
"parentId": "8728",
"isLeaf": true,
"molecule": {
"id": "sa_3cdacbff0d753b02d84a04d9",
"inchikey": "FODJWPHPWBKDON-LJQANCHMSA-N",
"smiles": "CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}