Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1
InChiKey
XBVQHPUNJUMRBD-UHFFFAOYSA-N
Route Signature
8c8df85cfee73b8b36d6c9d22e06f3136d3abcf93c9ca668513c16b802756c42
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e27bfb378a972b9f4cdfc49f",
"signature": "8c8df85cfee73b8b36d6c9d22e06f3136d3abcf93c9ca668513c16b802756c42",
"contentHash": "a9c9632a1e5cf3251a5b2193d3422dcf0278d1828091edcd00791de0c520b4b7",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_20ce62f2eb926c44af14c2c7",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-07680",
"moleculeId": "sa_af538755e14519eec8c08fe5",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_af538755e14519eec8c08fe5",
"inchikey": "XBVQHPUNJUMRBD-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8425",
"routeId": "sa_e27bfb378a972b9f4cdfc49f",
"moleculeId": "sa_af538755e14519eec8c08fe5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_af538755e14519eec8c08fe5",
"inchikey": "XBVQHPUNJUMRBD-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1"
},
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(NC3CC3)c2F)CC1",
"reactionStepId": "sa_6b464ac7ce1543d024b78de5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05283248;;288488\",\"rsmi\":\"F[c:15]1[c:11]([N+:12](=[O:13])[O-:14])[c:9]([F:10])[c:7]([F:8])[c:6]([N:5]2[CH2:4][CH2:3][N:2]([CH3:1])[CH2:23][CH2:22]2)[c:20]1[F:21].[NH2:16][CH:17]1[CH2:18][CH2:19]1>CCN(CC)CC>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([NH:16][CH:17]3[CH2:18][CH2:19]3)[c:20]2[F:21])[CH2:22][CH2:23]1\"},\"mapped_reaction_smiles\":\"F[c:15]1[c:11]([N+:12](=[O:13])[O-:14])[c:9]([F:10])[c:7]([F:8])[c:6]([N:5]2[CH2:4][CH2:3][N:2]([CH3:1])[CH2:23][CH2:22]2)[c:20]1[F:21].[NH2:16][CH:17]1[CH2:18][CH2:19]1>CCN(CC)CC>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([NH:16][CH:17]3[CH2:18][CH2:19]3)[c:20]2[F:21])[CH2:22][CH2:23]1\"}",
"reactionStep": {
"id": "sa_6b464ac7ce1543d024b78de5",
"reactionHash": "1ae7e7af90719f3f21cfb1eb34d3f2773b54489e451b09c29a11256f40c59c53"
},
"children": [
{
"id": "8426",
"routeId": "sa_e27bfb378a972b9f4cdfc49f",
"moleculeId": "sa_f7b02628c6b00fb9d50a0f6c",
"parentId": "8425",
"isLeaf": true,
"molecule": {
"id": "sa_f7b02628c6b00fb9d50a0f6c",
"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"smiles": "NC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8427",
"routeId": "sa_e27bfb378a972b9f4cdfc49f",
"moleculeId": "sa_5fdd080a832957ebd4672b70",
"parentId": "8425",
"isLeaf": false,
"molecule": {
"id": "sa_5fdd080a832957ebd4672b70",
"inchikey": "UWNLJEYXQNJHNX-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)CC1"
},
"smiles": "CN1CCN(c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)CC1",
"reactionStepId": "sa_00e22c67907e1b5ff3fc2ecf",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US05283248;;288487\",\"rsmi\":\"F[c:6]1[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[c:17]1[F:18].[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:19][CH2:20]1>CCN(CC)CC.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[c:17]2[F:18])[CH2:19][CH2:20]1\"},\"mapped_reaction_smiles\":\"F[c:6]1[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[c:17]1[F:18].[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:19][CH2:20]1>CCN(CC)CC.O>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[c:7]([F:8])[c:9]([F:10])[c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[c:17]2[F:18])[CH2:19][CH2:20]1\"}",
"reactionStep": {
"id": "sa_00e22c67907e1b5ff3fc2ecf",
"reactionHash": "2121e81b73441f50ec3086bb7ed376b870dd3a2b2e49918ab88acb30f3a9e4c0"
},
"children": [
{
"id": "8428",
"routeId": "sa_e27bfb378a972b9f4cdfc49f",
"moleculeId": "sa_53dfe8bd71e883943d8aae9b",
"parentId": "8427",
"isLeaf": true,
"molecule": {
"id": "sa_53dfe8bd71e883943d8aae9b",
"inchikey": "INUOFQAJCYUOJR-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F"
},
"smiles": "O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8429",
"routeId": "sa_e27bfb378a972b9f4cdfc49f",
"moleculeId": "sa_513cbf1b8d13aff0b62eb838",
"parentId": "8427",
"isLeaf": true,
"molecule": {
"id": "sa_513cbf1b8d13aff0b62eb838",
"inchikey": "PVOAHINGSUIXLS-UHFFFAOYSA-N",
"smiles": "CN1CCNCC1"
},
"smiles": "CN1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}