Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(CCC(C)(C)O)cn12
InChiKey
BZTQGSHQRMAQQH-UHFFFAOYSA-N
Route Content Hash
49b992e713821799d0c180e03178eb6f7f2f820227ade6f58a10b00ca7f7b09e
Route Signature
212652ddbb84f88d3df86d128e0cdab4ac953568228100c8d88e120a9fd86d85
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": "cmisc0avi03pu7qddiruh1di1",
"signature": "212652ddbb84f88d3df86d128e0cdab4ac953568228100c8d88e120a9fd86d85",
"contentHash": "49b992e713821799d0c180e03178eb6f7f2f820227ade6f58a10b00ca7f7b09e",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avi03pt7qddekj43nsm",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01034",
"moleculeId": "kwyx5k3dnsutufp5cle8la6i",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "BZTQGSHQRMAQQH-UHFFFAOYSA-N",
"smiles": "Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(CCC(C)(C)O)cn12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "kwyx5k3dnsutufp5cle8la6i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09199981B2;0603;1700497\",\"rsmi\":\"Br[Mg][CH3:18].[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][c:13]([CH2:14][CH2:15][C:16]([CH3:17])=[O:19])[cH:20][n:21]23)[cH:22][c:23](-[c:24]2[n:25][o:26][c:27]([CH:28]3[CH2:29][C:30]([F:31])([F:32])[CH2:33]3)[n:34]2)[cH:35][cH:36]1>C1CCOC1>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[c:7]2[cH:8][n:9][c:10]3[cH:11][cH:12][c:13]([CH2:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19])[cH:20][n:21]23)[cH:22][c:23](-[c:24]2[n:25][o:26][c:27]([CH:28]3[CH2:29][C:30]([F:31])([F:32])[CH2:33]3)[n:34]2)[cH:35][cH:36]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US09199981B2;0454;1700433\",\"rsmi\":\"O=[C:17](O)[CH:18]1[CH2:19][C:20]([F:21])([F:22])[CH2:23]1.[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13](/[C:14](=[N:15]/[OH:16])[NH2:24])[cH:25][cH:26]1>CN1CCCC1=O.O=C(n1ccnc1)n1ccnc1>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13](-[c:14]2[n:15][o:16][c:17]([CH:18]3[CH2:19][C:20]([F:21])([F:22])[CH2:23]3)[n:24]2)[cH:25][cH:26]1\"}",
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"metadata": "{\"ID\":\"US09199981B2;0453;1700432\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([C:14]#[N:15])[cH:18][cH:19]1.[NH2:16][OH:17]>CCO>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13](/[C:14]([NH2:15])=[N:16]/[OH:17])[cH:18][cH:19]1\"}",
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{
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{
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}