Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc2c(cc1F)n(C)c(=O)n2C[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChiKey
YKTYZNUZNWZMQO-SHTZXODSSA-N
Route Content Hash
552a626a01470cdca3987dcf6bbc6877371053988c7047ef305976138623196c
Route Signature
e0ae5d4233578237719ed3681c47841bd77fba4be9b86221ab08208f4d765bf7
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b0q04bi7qddiyw6jvyw",
"signature": "e0ae5d4233578237719ed3681c47841bd77fba4be9b86221ab08208f4d765bf7",
"contentHash": "552a626a01470cdca3987dcf6bbc6877371053988c7047ef305976138623196c",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0q04bh7qddk0my3u8b",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00181",
"moleculeId": "fwv8p2xyoxu6b2ebpa33uzmc",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "YKTYZNUZNWZMQO-SHTZXODSSA-N",
"smiles": "COc1cc2c(cc1F)n(C)c(=O)n2C[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "fwv8p2xyoxu6b2ebpa33uzmc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140005164A1;0235;1467207\",\"rsmi\":\"O[C:20]([C@H:19]1[CH2:18][CH2:17][C@H:16]([CH2:15][n:14]2[c:5]3[cH:4][c:3]([O:2][CH3:1])[c:8]([F:9])[cH:7][c:6]3[n:10]([CH3:11])[c:12]2=[O:13])[CH2:30][CH2:29]1)=[O:21].[NH2:22][c:23]1[cH:24][cH:25][n:26][cH:27][cH:28]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[F:9])[n:10]([CH3:11])[c:12](=[O:13])[n:14]2[CH2:15][C@H:16]1[CH2:17][CH2:18][C@H:19]([C:20](=[O:21])[NH:22][c:23]2[cH:24][cH:25][n:26][cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20140005164A1;0231;1467206\",\"rsmi\":\"C[O:22][C:20]([C@H:19]1[CH2:18][CH2:17][C@H:16]([CH2:15][n:14]2[c:5]3[cH:4][c:3]([O:2][CH3:1])[c:8]([F:9])[cH:7][c:6]3[n:10]([CH3:11])[c:12]2=[O:13])[CH2:24][CH2:23]1)=[O:21]>C1CCOC1.O.[Li+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[F:9])[n:10]([CH3:11])[c:12](=[O:13])[n:14]2[CH2:15][C@H:16]1[CH2:17][CH2:18][C@H:19]([C:20](=[O:21])[OH:22])[CH2:23][CH2:24]1\"}",
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},
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"metadata": "{\"ID\":\"US20140005164A1;0227;1467205\",\"rsmi\":\"I[CH3:11].[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[F:9])[nH:10][c:12](=[O:13])[n:14]2[CH2:15][C@H:16]1[CH2:17][CH2:18][C@H:19]([C:20](=[O:21])[O:22][CH3:23])[CH2:24][CH2:25]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[F:9])[n:10]([CH3:11])[c:12](=[O:13])[n:14]2[CH2:15][C@H:16]1[CH2:17][CH2:18][C@H:19]([C:20](=[O:21])[O:22][CH3:23])[CH2:24][CH2:25]1\"}",
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"molecule": {
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"smiles": "CI"
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{
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"metadata": "{\"ID\":\"US20140005164A1;0223;1467204\",\"rsmi\":\"ClC(Cl)(Cl)O[C:11](OC(Cl)(Cl)Cl)=[O:12].[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:13][CH2:14][C@H:15]2[CH2:16][CH2:17][C@H:18]([C:19](=[O:20])[O:21][CH3:22])[CH2:23][CH2:24]2)[c:6]([NH2:10])[cH:7][c:8]1[F:9]>C1CCOC1.O>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[F:9])[nH:10][c:11](=[O:12])[n:13]2[CH2:14][C@H:15]1[CH2:16][CH2:17][C@H:18]([C:19](=[O:20])[O:21][CH3:22])[CH2:23][CH2:24]1\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20140005164A1;0220;1467203\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[c:5]([NH:6][CH2:7][C@H:8]2[CH2:9][CH2:10][C@H:11]([C:12](=[O:13])[O:14][CH3:15])[CH2:16][CH2:17]2)[cH:4][c:3]([O:2][CH3:1])[c:21]([F:22])[cH:20]1>CCO.[H][H].[Pd]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][CH2:7][C@H:8]2[CH2:9][CH2:10][C@H:11]([C:12](=[O:13])[O:14][CH3:15])[CH2:16][CH2:17]2)[c:18]([NH2:19])[cH:20][c:21]1[F:22]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20140005164A1;0216;1467202\",\"rsmi\":\"F[c:5]1[cH:4][c:3]([O:2][CH3:1])[c:23]([F:24])[cH:22][c:18]1[N+:19](=[O:20])[O-:21].[NH2:6][CH2:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([C:12](=[O:13])[O:14][CH3:15])[CH2:16][CH2:17]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][CH2:7][C@H:8]2[CH2:9][CH2:10][C@H:11]([C:12](=[O:13])[O:14][CH3:15])[CH2:16][CH2:17]2)[c:18]([N+:19](=[O:20])[O-:21])[cH:22][c:23]1[F:24]\"}",
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{
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{
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}