Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
InChiKey
YYXRGQMMWYCFKY-OAQYLSRUSA-N
Route Content Hash
6d3fa381b7bf7279de377bb9c3f6dda508fe7f1eaeb73d434437cf50eebed16a
Route Signature
9060ff3db3606c5117c78c15d21f319ac1e580eafb9bbfd08e2192891e441bff
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc046b00mn3oddkea13l7x",
"signature": "9060ff3db3606c5117c78c15d21f319ac1e580eafb9bbfd08e2192891e441bff",
"contentHash": "6d3fa381b7bf7279de377bb9c3f6dda508fe7f1eaeb73d434437cf50eebed16a",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc046a00mm3oddfavyzn64",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n1-00009",
"moleculeId": "otq82gan2xmbyn1wk7ldoqgw",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "otq82gan2xmbyn1wk7ldoqgw",
"inchikey": "YYXRGQMMWYCFKY-OAQYLSRUSA-N",
"smiles": "N#CC(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc046b00mn3oddkea13l7x",
"moleculeId": "otq82gan2xmbyn1wk7ldoqgw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150353562A1;0873;1799651\",\"rsmi\":\"O=[CH:4][CH:5]1[CH2:6][CH2:7]1.[N:1]#[C:2][CH2:3][C:8](=[O:9])[N:10]1[CH2:11][CH2:12][CH2:13][C@@H:14]([n:15]2[n:16][c:17](-[c:18]3[cH:19][cH:20][c:21]([O:22][c:23]4[c:24]([F:25])[cH:26][cH:27][c:28]([F:29])[cH:30]4)[cH:31][cH:32]3)[c:33]3[c:34]([NH2:35])[n:36][cH:37][n:38][c:39]23)[CH2:40]1>C1CCNCC1.CO>[N:1]#[C:2][C:3](=[CH:4][CH:5]1[CH2:6][CH2:7]1)[C:8](=[O:9])[N:10]1[CH2:11][CH2:12][CH2:13][C@@H:14]([n:15]2[n:16][c:17](-[c:18]3[cH:19][cH:20][c:21]([O:22][c:23]4[c:24]([F:25])[cH:26][cH:27][c:28]([F:29])[cH:30]4)[cH:31][cH:32]3)[c:33]3[c:34]([NH2:35])[n:36][cH:37][n:38][c:39]23)[CH2:40]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20150353562A1;0872;1799650\",\"rsmi\":\"O[C:4]([CH2:3][C:2]#[N:1])=[O:5].[NH:6]1[CH2:7][CH2:8][CH2:9][C@@H:10]([n:11]2[n:12][c:13](-[c:14]3[cH:15][cH:16][c:17]([O:18][c:19]4[c:20]([F:21])[cH:22][cH:23][c:24]([F:25])[cH:26]4)[cH:27][cH:28]3)[c:29]3[c:30]([NH2:31])[n:32][cH:33][n:34][c:35]23)[CH2:36]1>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F>[N:1]#[C:2][CH2:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH2:9][C@@H:10]([n:11]2[n:12][c:13](-[c:14]3[cH:15][cH:16][c:17]([O:18][c:19]4[c:20]([F:21])[cH:22][cH:23][c:24]([F:25])[cH:26]4)[cH:27][cH:28]3)[c:29]3[c:30]([NH2:31])[n:32][cH:33][n:34][c:35]23)[CH2:36]1\"}",
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},
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{
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"metadata": "{\"ID\":\"US20150353562A1;0870;1799648\",\"rsmi\":\"CC1(C)OB([c:16]2[cH:17][cH:18][c:19]([O:20][c:21]3[c:22]([F:23])[cH:24][cH:25][c:26]([F:27])[cH:28]3)[cH:29][cH:30]2)OC1(C)C.I[c:15]1[n:14][n:13]([C@@H:12]2[CH2:11][CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:38]2)[c:37]2[c:31]1[c:32]([NH2:33])[n:34][cH:35][n:36]2>C1COCCO1.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][C@@H:12]([n:13]2[n:14][c:15](-[c:16]3[cH:17][cH:18][c:19]([O:20][c:21]4[c:22]([F:23])[cH:24][cH:25][c:26]([F:27])[cH:28]4)[cH:29][cH:30]3)[c:31]3[c:32]([NH2:33])[n:34][cH:35][n:36][c:37]23)[CH2:38]1\"}",
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{
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{
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{
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