Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCn1nc(C#N)c(-c2ccccc2N)c1CCCS(=O)(=O)c1ccccc1
InChiKey
CZGOEYCNDUSNNH-UHFFFAOYSA-N
Route Content Hash
03533a199da78851efd30a75bf11d20cd729d5c4e8a1b1344b2797dff6c27d7b
Route Signature
33d496aa881d539d5ba26287118383803d71115bb988d42cd88b78414c588a47
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b0j04am7qdd72gj8qdx",
"signature": "33d496aa881d539d5ba26287118383803d71115bb988d42cd88b78414c588a47",
"contentHash": "03533a199da78851efd30a75bf11d20cd729d5c4e8a1b1344b2797dff6c27d7b",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0j04al7qddnrkvizum",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01104",
"moleculeId": "tdm1bfvcomiprf4z1w81rm0b",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "CZGOEYCNDUSNNH-UHFFFAOYSA-N",
"smiles": "CCCCn1nc(C#N)c(-c2ccccc2N)c1CCCS(=O)(=O)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"moleculeId": "tdm1bfvcomiprf4z1w81rm0b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090075980A1;1470;680896\",\"rsmi\":\"Br[c:10]1[c:7]([C:8]#[N:9])[n:6][n:5]([CH2:4][CH2:3][CH2:2][CH3:1])[c:18]1[CH2:19][CH2:20][CH2:21][S:22](=[O:23])(=[O:24])[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1.OB(O)[c:11]1[c:12]([NH2:13])[cH:14][cH:15][cH:16][cH:17]1>CCOC(C)=O.Cc1ccccc1.Cl.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][n:5]1[n:6][c:7]([C:8]#[N:9])[c:10](-[c:11]2[c:12]([NH2:13])[cH:14][cH:15][cH:16][cH:17]2)[c:18]1[CH2:19][CH2:20][CH2:21][S:22](=[O:23])(=[O:24])[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
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},
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},
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{
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},
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"molecule": {
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},
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"smiles": "CCCCn1nc(C(=O)O)cc1CCCS(=O)(=O)c1ccccc1"
},
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"metadata": "{\"ID\":\"US20090075980A1;1465;680891\",\"rsmi\":\"CCO[C:7](=O)[C:8](=[O:9])[O:10][CH2:11][CH3:12].O=[C:14]([CH3:13])[CH2:15][CH2:16][CH2:17][S:18](=[O:19])(=[O:20])[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][NH2:6]>CC(=O)O.CC(=O)O.CC(C)(C)O.CCO.O=C(O)C(=O)O.[K+].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][n:5]1[n:6][c:7]([C:8](=[O:9])[O:10][CH2:11][CH3:12])[cH:13][c:14]1[CH2:15][CH2:16][CH2:17][S:18](=[O:19])(=[O:20])[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
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}