Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)c(C)n1
InChiKey
BNDLOWQLTPXTJB-UHFFFAOYSA-N
Route Content Hash
6cac899a96748641d2d355c114fa62264fdc7e376f0e6b2f57d26b025554563a
Route Signature
1ddd21e2acbdb98609dc205f00c49b0f6823cf4a6433b01e0d744758023e6455
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc085r02c55iddewqkk8ss",
"signature": "1ddd21e2acbdb98609dc205f00c49b0f6823cf4a6433b01e0d744758023e6455",
"contentHash": "6cac899a96748641d2d355c114fa62264fdc7e376f0e6b2f57d26b025554563a",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc085q02c45idddnfg2n87",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01386",
"moleculeId": "w6zqk0vudzmgchaocstwjv3v",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w6zqk0vudzmgchaocstwjv3v",
"inchikey": "BNDLOWQLTPXTJB-UHFFFAOYSA-N",
"smiles": "Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)c(C)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "w6zqk0vudzmgchaocstwjv3v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030092677A1;0780;74138\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:11][c:12]1[c:13]([NH:26][C:27](=[O:28])[CH2:29][C:10](=O)[c:9]2[cH:8][cH:7][cH:6][c:5](-[n:4]3[cH:3][c:2]([CH3:1])[n:33][c:31]3[CH3:32])[cH:30]2)[cH:14][c:15]([C:16]#[C:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[cH:3][n:4](-[c:5]2[cH:6][cH:7][cH:8][c:9]([C:10]3=[N:11][c:12]4[c:13]([cH:14][c:15]([C:16]#[C:17][c:18]5[cH:19][cH:20][cH:21][cH:22][cH:23]5)[cH:24][cH:25]4)[NH:26][C:27](=[O:28])[CH2:29]3)[cH:30]2)[c:31]([CH3:32])[n:33]1\"}",
"molecule": {
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"smiles": "Cc1cn(-c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)c(C)n1"
},
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"molecule": {
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},
"children": [
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"smiles": "CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2)cc1N"
},
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"metadata": "{\"ID\":\"US20030092677A1;0194;73879\",\"rsmi\":\"I[c:15]1[cH:14][c:10]([N+:11](=[O:12])[O-:13])[c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:25][cH:24]1.[CH:16]#[C:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([N+:11](=[O:12])[O-:13])[cH:14][c:15]([C:16]#[C:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[cH:24][cH:25]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2)cc1[N+](=O)[O-]"
},
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{
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{
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{
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}
}