Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOC(C)CNC(=O)OC(C)(C)C
InChiKey
BSRLSVISCTTZEI-UHFFFAOYSA-N
Route Content Hash
81a9b84e300e6dcb22d6a9d23dbb8d0649b2833be2cea3522732251e1f4c0d5a
Route Signature
bdd745110629a5403dd2f76afce082ecae5ce4dc574561e011ed22cbd3d1620b
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ji03fa19ddfh2crqsb",
"signature": "bdd745110629a5403dd2f76afce082ecae5ce4dc574561e011ed22cbd3d1620b",
"contentHash": "81a9b84e300e6dcb22d6a9d23dbb8d0649b2833be2cea3522732251e1f4c0d5a",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d8v02b0a8ddpkxnmxas",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00386",
"moleculeId": "to27hjo3g2l7f2w4xghg5w80",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "to27hjo3g2l7f2w4xghg5w80",
"inchikey": "BSRLSVISCTTZEI-UHFFFAOYSA-N",
"smiles": "COCCOC(C)CNC(=O)OC(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00jk03fb19ddgd8i1d7h",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "to27hjo3g2l7f2w4xghg5w80",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100234351A1;1380;942856\",\"rsmi\":\"I[CH3:1].[OH:2][CH2:3][CH2:4][O:5][CH:6]([CH3:7])[CH2:8][NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16]>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH:6]([CH3:7])[CH2:8][NH:9][C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16]\"}",
"molecule": {
"id": "to27hjo3g2l7f2w4xghg5w80",
"inchikey": "BSRLSVISCTTZEI-UHFFFAOYSA-N",
"smiles": "COCCOC(C)CNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc00jk03fc19ddw5gauaqs",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "erfpftyty6lxuv6pi4hjfd16",
"parentId": "cmisc00jk03fb19ddgd8i1d7h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100234351A1;1373;942853\",\"rsmi\":\"c1ccc(C[O:15][CH2:14][CH2:13][O:12][CH:2]([CH3:1])[CH2:3][NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])cc1>C.CO.[Pd]>[CH3:1][CH:2]([CH2:3][NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[O:12][CH2:13][CH2:14][OH:15]\"}",
"molecule": {
"id": "erfpftyty6lxuv6pi4hjfd16",
"inchikey": "FBXOBMLSKOHXQR-UHFFFAOYSA-N",
"smiles": "CC(CNC(=O)OC(C)(C)C)OCCO"
},
"children": [
{
"id": "cmisc00jk03fe19ddifnpsoaj",
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"moleculeId": "i75fl7uhu1i6m911nu9udqa7",
"parentId": "cmisc00jk03fc19ddw5gauaqs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100234351A1;1371;942852\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11].[N-]=[N+]=[N:4][CH2:3][CH:2]([CH3:1])[O:12][CH2:13][CH2:14][O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1>C1CCOC1.CCN(CC)CC.CO.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH2:3][NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[O:12][CH2:13][CH2:14][O:15][CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1\"}",
"molecule": {
"id": "i75fl7uhu1i6m911nu9udqa7",
"inchikey": "NAJRXCQVPQRKRR-UHFFFAOYSA-N",
"smiles": "CC(CNC(=O)OC(C)(C)C)OCCOCc1ccccc1"
},
"children": [
{
"id": "cmisc00jk03ff19ddlui1ww5r",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc00jk03fe19ddifnpsoaj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc00jk03fg19ddgdycxdgm",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "he8jjjfmvoz8bjl1akdbl3dv",
"parentId": "cmisc00jk03fe19ddifnpsoaj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100234351A1;1369;942851\",\"rsmi\":\"O[CH2:3][CH:2]([CH3:1])[O:7][CH2:8][CH2:9][O:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[N-:4]=[N+:5]=[N-:6]>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.CS(=O)(=O)Cl.[Na+]>[CH3:1][CH:2]([CH2:3][N:4]=[N+:5]=[N-:6])[O:7][CH2:8][CH2:9][O:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}",
"molecule": {
"id": "he8jjjfmvoz8bjl1akdbl3dv",
"inchikey": "JXMGICFBSZEMNL-UHFFFAOYSA-N",
"smiles": "CC(CN=[N+]=[N-])OCCOCc1ccccc1"
},
"children": [
{
"id": "cmisc00jl03fh19ddzz1qb390",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "y7j31je5x651flrmy2j36u0b",
"parentId": "cmisc00jk03fg19ddgdycxdgm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100234351A1;1367;942850\",\"rsmi\":\"COc1ccc([O:4][CH2:3][CH:2]([CH3:1])[O:5][CH2:6][CH2:7][O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)cc1>CC#N.O.O=C(O)O.O=S(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.[Ce+3].N.N.[Na+].[Na+].[Na+]>[CH3:1][CH:2]([CH2:3][OH:4])[O:5][CH2:6][CH2:7][O:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "y7j31je5x651flrmy2j36u0b",
"inchikey": "NITCSOASVFRRFB-UHFFFAOYSA-N",
"smiles": "CC(CO)OCCOCc1ccccc1"
},
"children": [
{
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"routeId": "cmisc00ji03fa19ddfh2crqsb",
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"parentId": "cmisc00jl03fh19ddzz1qb390",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100234351A1;1365;942849\",\"rsmi\":\"Br[CH2:12][CH2:13][O:14][CH2:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([CH3:10])[OH:11])[cH:22][cH:23]1>CCCC[N+](CCCC)(CCCC)CCCC.Cc1ccccc1.O=S(=O)(O)O.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH:9]([CH3:10])[O:11][CH2:12][CH2:13][O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "JRVXUVZUSIECKR-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCC(C)OCCOCc2ccccc2)cc1"
},
"children": [
{
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"routeId": "cmisc00ji03fa19ddfh2crqsb",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oh84q57glr6n6423b7wochh2",
"inchikey": "FWOHDAGPWDEWIB-UHFFFAOYSA-N",
"smiles": "BrCCOCc1ccccc1"
},
"children": []
},
{
"id": "cmisc00jl03fl19dd9t06rlo4",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "VRJJZESAMSRBTH-UHFFFAOYSA-N",
"smiles": "COc1ccc(OCC(C)O)cc1"
},
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}
]
}
]
},
{
"id": "cmisc00jl03fi19ddf6zzgm48",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc00jk03fg19ddgdycxdgm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
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}
]
}
]
}
]
},
{
"id": "cmisc00jk03fd19ddakzujwa0",
"routeId": "cmisc00ji03fa19ddfh2crqsb",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc00jk03fb19ddgd8i1d7h",
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"reactionHash": null,
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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}
]
}
}