Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChiKey
IMBONCFOFBUGLA-UHFFFAOYSA-N
Route Content Hash
673f2a7e1a17fde01491d20e2402c754d030400c3a4acc30f32485afc0bb792d
Route Signature
476325ccb203adc34395662484b1aa361887c39e4de12026098607140100a9be
Synthesis route with 8 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043200a93oddkdfbpkxl",
"signature": "476325ccb203adc34395662484b1aa361887c39e4de12026098607140100a9be",
"contentHash": "673f2a7e1a17fde01491d20e2402c754d030400c3a4acc30f32485afc0bb792d",
"length": 8,
"isConvergent": true
},
"target": {
"id": "cmisc043100a83odddzjw1daa",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00102",
"moleculeId": "g1x5mgmoq17zftorcotyprgl",
"routeLength": 8,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g1x5mgmoq17zftorcotyprgl",
"inchikey": "IMBONCFOFBUGLA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc043300aa3oddounsz73d",
"routeId": "cmisc043200a93oddkdfbpkxl",
"moleculeId": "g1x5mgmoq17zftorcotyprgl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150119392A1;0242;1682579\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7]2[c:8]([cH:9][n:10]1)[cH:11][c:12](-[c:13]1[c:14]([CH3:15])[cH:16][c:17]([F:18])[c:19]([NH:20][C:21](=[O:22])[NH:23][CH2:24][CH2:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1)[c:31]([CH3:32])[n:33]2>CN(C)c1ccccn1.CO.O.O=C(O)O.[Na+].[Na+].c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([cH:9][n:10]1)[cH:11][c:12](-[c:13]1[c:14]([CH3:15])[cH:16][c:17]([F:18])[c:19]([NH:20][C:21](=[O:22])[NH:23][CH2:24][CH2:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1)[c:31]([CH3:32])[n:33]2\"}",
"molecule": {
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"inchikey": "IMBONCFOFBUGLA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1"
},
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{
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"molecule": {
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"smiles": "CC(=O)OC(C)=O"
},
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{
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"metadata": "{\"ID\":\"US20150119392A1;0233;1682575\",\"rsmi\":\"CS[c:24]1[n:23][c:22]2[c:21]([cH:20][c:19](-[c:18]3[c:2]([CH3:1])[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17]3)[c:29]([CH3:30])[n:28]2)[cH:27][n:26]1.[NH3:25]>ClCCl.O=C(OO)c1cccc(Cl)c1>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][c:18]1-[c:19]1[cH:20][c:21]2[c:22]([n:23][c:24]([NH2:25])[n:26][cH:27]2)[n:28][c:29]1[CH3:30]\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20150119392A1;0170;1682553\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]([F:25])[cH:26][c:27]2[CH3:28])OC1(C)C.O=S(=O)(O[c:10]1[cH:9][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[n:8][cH:7]2)[n:31][c:29]1[CH3:30])C(F)(F)F>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10](-[c:11]1[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]([F:25])[cH:26][c:27]1[CH3:28])[c:29]([CH3:30])[n:31]2\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20150119392A1;0157;1682547\",\"rsmi\":\"O=S(=O)(O[S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])C(F)(F)F.[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10]([OH:11])[c:19]([CH3:20])[n:21]2>ClCCl.c1ccncc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10]([O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[c:19]([CH3:20])[n:21]2\"}",
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{
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{
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"metadata": "{\"ID\":\"US20150119392A1;0143;1682543\",\"rsmi\":\"C=C(C)O[C:8]([NH:7][c:6]1[c:4]([F:5])[cH:3][c:2]([CH3:1])[c:18]([B:19]2[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]2)[cH:17]1)=[O:9].[NH2:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16]>C1COCCO1.CN1CCCC1>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][c:18]1[B:19]1[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]1\"}",
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}