Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1Cc2cc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O
InChiKey
BFOAVELYPVHHJT-NRFANRHFSA-N
Route Content Hash
3474c0a9d07be184ada70c59c97d40295e197008178804c37617fa0151e06362
Route Signature
9681a949493fea3ce2ab8753bf9cad46713b929158bac8a9779b08578bdd7996
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx2k01j7zfddybphnj3r",
"signature": "9681a949493fea3ce2ab8753bf9cad46713b929158bac8a9779b08578bdd7996",
"contentHash": "3474c0a9d07be184ada70c59c97d40295e197008178804c37617fa0151e06362",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g380250boddtxbs5grs",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00189",
"moleculeId": "m3yxi32njtzguw06iyugnl9r",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "m3yxi32njtzguw06iyugnl9r",
"inchikey": "BFOAVELYPVHHJT-NRFANRHFSA-N",
"smiles": "CN1Cc2cc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cnc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
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"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120329775A1;0589;1314804\",\"rsmi\":\"Br[c:6]1[cH:5][c:4]2[c:37]([n:36][cH:35]1)[C:38](=[O:39])[N:2]([CH3:1])[CH2:3]2.CC1(C)OB([c:7]2[cH:8][cH:9][c:10]([CH2:11][C@H:12]([NH:13][C:14](=[O:15])[C:16]3([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]3)[C:30]([NH2:31])=[O:32])[cH:33][cH:34]2)OC1(C)C>CC#N.O.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[CH2:3][c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][c:10]([CH2:11][C@H:12]([NH:13][C:14](=[O:15])[C:16]4([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]4)[C:30]([NH2:31])=[O:32])[cH:33][cH:34]3)[cH:35][n:36][c:37]2[C:38]1=[O:39]\"}",
"molecule": {
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20120329775A1;0233;1314720\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][C@H:4]([C:2]([NH2:1])=[O:3])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[C@@H:4]([NH2:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1\"}",
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"metadata": "{\"ID\":\"US20120329775A1;0230;1314719\",\"rsmi\":\"O[C:18]([C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1)=[O:20].[NH3:19]>CCN1CCOCC1.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][c:11]1[cH:12][cH:13][c:14]([I:15])[cH:16][cH:17]1)[C:18]([NH2:19])=[O:20]\"}",
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}