Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)C1CCC(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)CC1
InChiKey
KCLHUHUYVJRBPK-UHFFFAOYSA-N
Route Content Hash
2e5608e0fdf361da794bd0b4704a01a56b7c8b5926c74887a1d356848f4de292
Route Signature
2743893fd3ad6ef6d6edd0aee3cf9648c094fb27b0b9e70a0338e7465330e659
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0amp02r97qddifinuccv",
"signature": "2743893fd3ad6ef6d6edd0aee3cf9648c094fb27b0b9e70a0338e7465330e659",
"contentHash": "2e5608e0fdf361da794bd0b4704a01a56b7c8b5926c74887a1d356848f4de292",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0amp02r87qddelkc4awn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04936",
"moleculeId": "rnk31hyyf2wsylhqtsy2trvq",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "rnk31hyyf2wsylhqtsy2trvq",
"inchikey": "KCLHUHUYVJRBPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CCC(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amq02ra7qddxls32m37",
"routeId": "cmisc0amp02r97qddifinuccv",
"moleculeId": "rnk31hyyf2wsylhqtsy2trvq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08716498B2;1107;1455809\",\"rsmi\":\"CC[O:30][C:28]([CH:27]1[c:21]2[cH:20][c:18]([Cl:19])[c:17]([O:16][c:15]3[cH:14][cH:13][c:12]([C:10]([NH:9][CH:8]4[CH2:7][CH2:6][CH:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:34][CH2:33]4)=[O:11])[cH:32][cH:31]3)[cH:23][c:22]2[O:24][CH2:25][CH2:26]1)=[O:29]>C1CCOC1.CO.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][CH2:7][CH:8]([NH:9][C:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([O:16][c:17]3[c:18]([Cl:19])[cH:20][c:21]4[c:22]([cH:23]3)[O:24][CH2:25][CH2:26][CH:27]4[C:28](=[O:29])[OH:30])[cH:31][cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "rnk31hyyf2wsylhqtsy2trvq",
"inchikey": "KCLHUHUYVJRBPK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C1CCC(NC(=O)c2ccc(Oc3cc4c(cc3Cl)C(C(=O)O)CCO4)cc2)CC1"
},
"children": [
{
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"parentId": "cmisc0amq02ra7qddxls32m37",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08716498B2;1106;1455808\",\"rsmi\":\"O[C:18]([c:17]1[cH:16][cH:15][c:14]([O:13][c:12]2[cH:11][c:10]3[c:36]([cH:35][c:33]2[Cl:34])[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH2:8][O:9]3)[cH:32][cH:31]1)=[O:19].[NH2:20][CH:21]1[CH2:22][CH2:23][CH:24]([C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]1>CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.CN(C)c1ccncc1.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[NH:20][CH:21]4[CH2:22][CH2:23][CH:24]([C:25]([CH3:26])([CH3:27])[CH3:28])[CH2:29][CH2:30]4)[cH:31][cH:32]3)[c:33]([Cl:34])[cH:35][c:36]21\"}",
"molecule": {
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"inchikey": "QMQSBDAYMYRCMM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)NC4CCC(C(C)(C)C)CC4)cc3)c(Cl)cc21"
},
"children": [
{
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"isLeaf": true,
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},
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{
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"metadata": "{\"ID\":\"US08716498B2;0602;1455630\",\"rsmi\":\"CC(C)(C)[O:20][C:18]([c:17]1[cH:16][cH:15][c:14]([O:13][c:12]2[cH:11][c:10]3[c:26]([cH:25][c:23]2[Cl:24])[CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:7][CH2:8][O:9]3)[cH:22][cH:21]1)=[O:19]>CCOC(C)=O.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[OH:20])[cH:21][cH:22]3)[c:23]([Cl:24])[cH:25][c:26]21\"}",
"molecule": {
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"smiles": "CCOC(=O)C1CCOc2cc(Oc3ccc(C(=O)O)cc3)c(Cl)cc21"
},
"children": [
{
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"parentId": "cmisc0amq02rd7qddhs85zd3h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08716498B2;0601;1455629\",\"rsmi\":\"Br[c:14]1[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([OH:13])[c:27]([Cl:28])[cH:29][c:30]21>C.C1COCCO1.CCOC(C)=O.CN(C)CC(=O)O.Cl.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([O:13][c:14]3[cH:15][cH:16][c:17]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]3)[c:27]([Cl:28])[cH:29][c:30]21\"}",
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},
"children": [
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"smiles": "CC(C)(C)OC(=O)c1ccc(Br)cc1"
},
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},
{
"id": "cmisc0amq02rg7qddo0ut0cqk",
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"template": null,
"metadata": "{\"ID\":\"US08716498B2;0600;1455628\",\"rsmi\":\"O[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([OH:13])[c:14]([Cl:15])[cH:16][c:17]21.[CH3:1][CH2:2][OH:3]>CCOC(C)=O.O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][O:9][c:10]2[cH:11][c:12]([OH:13])[c:14]([Cl:15])[cH:16][c:17]21\"}",
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{
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]
}
]
}
]
}
]
}
}