Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCC(c2c[nH]c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc23)CC1
InChiKey
RNPRYQRTEHDXPF-UHFFFAOYSA-N
Route Content Hash
23a7a1140aad072de0aa5073541a6cbadad222021bfdf327c19ff61d0696ff17
Route Signature
5cab8b86e57f7f79f34711f791288370e44166a35f93e2d3b188536a4a829240
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d02016qa8ddryynp76f",
"signature": "6d6a8336513feff1fa3904d5f4f2d5957fe4f0c0557c91e10e326b69ae6606bd",
"contentHash": "20ae5875496d2aebf51d975e45db4991353c4c24c9562bada37f08616ccdba36",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0d01016na8dd6un1hm24",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03175",
"moleculeId": "of69pxaqfo9eczxdbfjhrg4m",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "of69pxaqfo9eczxdbfjhrg4m",
"inchikey": "RNPRYQRTEHDXPF-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0d02016ra8dd6t549ras",
"routeId": "cmisc0d02016qa8ddryynp76f",
"moleculeId": "of69pxaqfo9eczxdbfjhrg4m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547307\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][cH:10][c:9]2[nH:8][cH:7][c:6]([CH:5]3[CH2:4][CH2:3][N:2]([CH3:1])[CH2:26][CH2:25]3)[c:24]2[cH:23]1.[NH2:14][c:15]1[c:16]([NH2:22])[cH:17][c:18]([Cl:19])[cH:20][cH:21]1>O=[N+]([O-])c1ccccc1>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12](-[c:13]4[n:14][c:15]5[c:16]([cH:17][c:18]([Cl:19])[cH:20][cH:21]5)[nH:22]4)[cH:23][c:24]23)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "of69pxaqfo9eczxdbfjhrg4m",
"inchikey": "RNPRYQRTEHDXPF-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc23)CC1"
},
"children": [
{
"id": "cmisc0d02016sa8ddkqnejtet",
"routeId": "cmisc0d02016qa8ddryynp76f",
"moleculeId": "aggghc8z3dlnwlzk0503qox9",
"parentId": "cmisc0d02016ra8dd6t549ras",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547267\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][c:9]2[nH:8][cH:7][c:6]([CH:5]3[CH2:4][CH2:3][N:2]([CH3:1])[CH2:18][CH2:17]3)[c:16]2[cH:15]1.CN(C)[CH:13]=[O:14]>C1CCOC1.[HH].[K+].[Li]C(C)(C)C>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15][c:16]23)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "aggghc8z3dlnwlzk0503qox9",
"inchikey": "CYXGCGKHTBEZHS-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(C=O)cc23)CC1"
},
"children": [
{
"id": "cmisc0d02016ua8ddoimigi16",
"routeId": "cmisc0d02016qa8ddryynp76f",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0d02016sa8ddkqnejtet",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc0d02016va8dd2ulvup6w",
"routeId": "cmisc0d02016qa8ddryynp76f",
"moleculeId": "vue6opy9gqb6aavfh04hqjea",
"parentId": "cmisc0d02016sa8ddkqnejtet",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547280\",\"rsmi\":\"[CH3:1][N:2]1[CH2:3][CH:4]=[C:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]23)[CH2:16][CH2:17]1>C1CCOC1.O=[Pt].[H][H]>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]23)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "vue6opy9gqb6aavfh04hqjea",
"inchikey": "OWTKCABHRSIAJY-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(Br)cc23)CC1"
},
"children": [
{
"id": "cmisc0d03016wa8ddmh3t77aq",
"routeId": "cmisc0d02016qa8ddryynp76f",
"moleculeId": "shjl9749tznnmnt6xo8lfo1w",
"parentId": "cmisc0d02016va8dd2ulvup6w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "shjl9749tznnmnt6xo8lfo1w",
"inchikey": "IRJNNZSKGXPISD-UHFFFAOYSA-N",
"smiles": "CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0d02016ta8dd5o0wpgv5",
"routeId": "cmisc0d02016qa8ddryynp76f",
"moleculeId": "jf52ucy3gwfq3yp7o8mbyxa8",
"parentId": "cmisc0d02016ra8dd6t549ras",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jf52ucy3gwfq3yp7o8mbyxa8",
"inchikey": "BXIXXXYDDJVHDL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1N"
},
"children": []
}
]
}
}